Antiferromagnetic and Orbital Ordering on a Diamond Lattice Near Quantum Criticality

DOE PAGES

Plumb, K. W.; Morey, J. R.; Rodriguez-Rivera, J. A.; ...

2016-12-01

Here, we present neutron scattering measurements on powder samples of the spinel FeSc 2 S 4 that reveal a previously unobserved magnetic ordering transition occurring at 11.8(2) K. Magnetic ordering occurs subsequent to a subtle cubic-to-tetragonal structural transition that distorts Fe coordinating sulfur tetrahedra and lifts the orbital degeneracy. Furthermore, the orbital ordering is not truly long ranged, but occurs over finite-sized domains that limit magnetic correlation lengths. During the application of 1 GPa hydrostatic pressure appears to destabilize this Néel state, reducing the transition temperature to 8.6(8) K and redistributing magnetic spectral weight to higher energies. The relative magnitudes of ordered 2= 3.1(2) μmore » $$2\\atop{B}$$ and fluctuating moments < δm >= 13(1) μ$$2\\atop{B}$$ show that the magnetically ordered state of FeSc 2 S 4 is drastically renormalized and close to criticality.« less

Magnetic Field Dependence of Excitations Near Spin-Orbital Quantum Criticality

NASA Astrophysics Data System (ADS)

Biffin, A.; Rüegg, Ch.; Embs, J.; Guidi, T.; Cheptiakov, D.; Loidl, A.; Tsurkan, V.; Coldea, R.

2017-02-01

The spinel FeSc2 S4 has been proposed to realize a near-critical spin-orbital singlet (SOS) state, where entangled spin and orbital moments fluctuate in a global singlet state on the verge of spin and orbital order. Here we report powder inelastic neutron scattering measurements that observe the full bandwidth of magnetic excitations and we find that spin-orbital triplon excitations of an SOS state can capture well key aspects of the spectrum in both zero and applied magnetic fields up to 8.5 T. The observed shift of low-energy spectral weight to higher energies upon increasing applied field is naturally explained by the entangled spin-orbital character of the magnetic states, a behavior that is in strong contrast to spin-only singlet ground state systems, where the spin gap decreases upon increasing applied field.

Simple satellite orbit propagator

NASA Astrophysics Data System (ADS)

Gurfil, P.

2008-06-01

An increasing number of space missions require on-board autonomous orbit determination. The purpose of this paper is to develop a simple orbit propagator (SOP) for such missions. Since most satellites are limited by the available processing power, it is important to develop an orbit propagator that will use limited computational and memory resources. In this work, we show how to choose state variables for propagation using the simplest numerical integration scheme available-the explicit Euler integrator. The new state variables are derived by the following rationale: Apply a variation-of-parameters not on the gravity-affected orbit, but rather on the gravity-free orbit, and teart the gravity as a generalized force. This ultimately leads to a state vector comprising the inertial velocity and a modified position vector, wherein the product of velocity and time is subtracted from the inertial position. It is shown that the explicit Euler integrator, applied on the new state variables, becomes a symplectic integrator, preserving the Hamiltonian and the angular momentum (or a component thereof in the case of oblateness perturbations). The main application of the proposed propagator is estimation of mean orbital elements. It is shown that the SOP is capable of estimating the mean elements with an accuracy that is comparable to a high-order integrator that consumes an order-of-magnitude more computational time than the SOP.

First-order melting of a weak spin-orbit mott insulator into a correlated metal

DOE PAGES

Hogan, Tom; Yamani, Z.; Walkup, D.; ...

2015-06-25

Herein, the electronic phase diagram of the weak spin-orbit Mott insulator (Sr 1-xLa x) 3Ir 2O 7 is determined via an exhaustive experimental study. Upon doping electrons via La substitution, an immediate collapse in resistivity occurs along with a narrow regime of nanoscale phase separation comprised of antiferromagnetic, insulating regions and paramagnetic, metallic puddles persisting until x≈0.04. Continued electron doping results in an abrupt, first-order phase boundary where the Néel state is suppressed and a homogenous, correlated, metallic state appears with an enhanced spin susceptibility and local moments. In conclusion, as the metallic state is stabilized, a weak structural distortionmore » develops and suggests a competing instability with the parent spin-orbit Mott state.« less

Orbital frustration induced unusual ordering in semiconductor alloys

NASA Astrophysics Data System (ADS)

Liu, Kai; Yin, Wanjian; Chen, Shiyou; Gong, Xingao; Wei, Suhuai; Xiang, Hongjun

It is well known that ternary zinc-blende semiconductors are always more stable in the chalcopyrite (CH) structure than the Cu-Au (CA) structure because CH structure has large Coulomb interaction and reduced strain energy. Surprisingly, an experimental study showed that ZnFeSe2 alloy takes the CA order as the ground state structure, which is consistent with our density function theory (DFT) calculations showing that the CA order has lower energy than the CH order for ZnFeSe2. We reveal that the orbital degree of freedom of high-spin Fe2+ ion (d6) in the tetrahedral crystal field plays a key role in stabilizing the CA order. First, the spin-minority d electron of the Fe2+ ion tends to occupy the dx2-y 2 -like orbital instead of the d3z2 -r2 -like orbital because of its large negative Coulomb energy. Second, for a nearest-neighboring Fe2+ pair, two spin-minority d electrons with occupied dx2-y 2 -like orbitals in the plane containing the Fe-Fe bond has lower electronic kinetic energy. Both conditions can be satisfied in the CA ordered ZnFeSe2 alloy, while there is an orbital frustration in the CH structure. Our results suggest that orbital degree of freedom provides a new way to manipulate the structure and properties of alloys. Work at Fudan was supported by NSFC (11374056), the Special Funds for Major State Basic Research (2012CB921400, 2015CB921700), Program for Professor of Special Appointment (Eastern Scholar), and Fok Ying Tung Education Foundation.

Spin-Orbit Dimers and Noncollinear Phases in d1 Cubic Double Perovskites

NASA Astrophysics Data System (ADS)

Romhányi, Judit; Balents, Leon; Jackeli, George

2017-05-01

We formulate and study a spin-orbital model for a family of cubic double perovskites with d1 ions occupying a frustrated fcc sublattice. A variational approach and a complementary analytical analysis reveal a rich variety of phases emerging from the interplay of Hund's rule and spin-orbit coupling. The phase digram includes noncollinear ordered states, with or without a net moment, and, remarkably, a large window of a nonmagnetic disordered spin-orbit dimer phase. The present theory uncovers the physical origin of the unusual amorphous valence bond state experimentally suggested for Ba2B Mo O6 (B =Y , Lu) and predicts possible ordered patterns in Ba2B Os O6 (B =Na , Li) compounds.

Rotational properties of planetary satellites

NASA Technical Reports Server (NTRS)

Peale, S. J.

1991-01-01

Properties of satellite rotation that are observable in principle, include the rotation period, the orientation of the spin axis relative to the orbit plane, precession of the spin axis due to gravitational torques, nonprincipal axis rotation or wobble, and deviations from uniform principle axis rotation or libration. Considerable order is observed in current satellite rotation states, and it is of interest to ascertain how this order came about and why some satellites do not conform to the dominant norm. There is a strong coupling between the spin and orbital motions that is primarily responsible for maintaining the ordered rotation states in most cases, but this coupling is equally responsible for destroying any chance of orderly rotation for Saturn's satellite Hyperion. Understanding the processes which constrain current rotation states as well as those of an evolutionary nature which could have brought the individual satellites to their observed rotation and orbit states allows us to sometimes infer interior properties of some satellite or even of its primary planet, although, attempts to deduce primordial rotation states are usually frustrated. The observed rotational properties of the planetary satellites are summarized, and the understanding of the processes maintaining and those leading to the observed states are outlined. Some of the inferences that can be drawn about intrinsic properties of the bodies themselves are indicated.

Controlling the orbital sequence in individual Cu-phthalocyanine molecules.

PubMed

Uhlmann, C; Swart, I; Repp, J

2013-02-13

We report on the controlled change of the energetic ordering of molecular orbitals. Negatively charged copper(II)phthalocyanine on NaCl/Cu(100) undergoes a Jahn-Teller distortion that lifts the degeneracy of two frontier orbitals. The energetic order of the levels can be controlled by Au and Ag atoms in the vicinity of the molecule. As only one of the states is occupied, the control of the energetic order is accompanied by bistable changes of the charge distribution inside the molecule, rendering it a bistable switch.

Dealing with Uncertainties in Initial Orbit Determination

NASA Technical Reports Server (NTRS)

Armellin, Roberto; Di Lizia, Pierluigi; Zanetti, Renato

2015-01-01

A method to deal with uncertainties in initial orbit determination (IOD) is presented. This is based on the use of Taylor differential algebra (DA) to nonlinearly map the observation uncertainties from the observation space to the state space. When a minimum set of observations is available DA is used to expand the solution of the IOD problem in Taylor series with respect to measurement errors. When more observations are available high order inversion tools are exploited to obtain full state pseudo-observations at a common epoch. The mean and covariance of these pseudo-observations are nonlinearly computed by evaluating the expectation of high order Taylor polynomials. Finally, a linear scheme is employed to update the current knowledge of the orbit. Angles-only observations are considered and simplified Keplerian dynamics adopted to ease the explanation. Three test cases of orbit determination of artificial satellites in different orbital regimes are presented to discuss the feature and performances of the proposed methodology.

Absence of Jahn-Teller transition in the hexagonal Ba 3CuSb 2O 9 single crystal

DOE PAGES

Katayama, Naoyuki; Kimura, Kenta; Han, Yibo; ...

2015-07-13

With decreasing temperature, liquids generally freeze into a solid state, losing entropy in the process. However, exceptions to this trend exist, such as quantum liquids, which may remain unfrozen down to absolute zero owing to strong quantum entanglement effects that stabilize a disordered state with zero entropy. Examples of such liquids include Bose-Einstein condensation of cold atoms, superconductivity, quantum Hall state of electron systems, and quantum spin liquid state in the frustrated magnets. Furthermore, recent studies have clarified the possibility of another exotic quantum liquid state based on the spin-orbital entanglement in FeSc2S4. To confirm this exotic ground state, experimentsmore » based on single-crystalline samples are essential. However, no such single-crystal study has been reported to date. Here, we report, to our knowledge, the first single-crystal study on the spin-orbital liquid candidate, 6H-Ba3CuSb2O9, and we have confirmed the absence of an orbital frozen state. In strongly correlated electron systems, orbital ordering usually appears at high temperatures in a process accompanied by a lattice deformation, called a static Jahn-Teller distortion. By combining synchrotron X-ray diffraction, electron spin resonance, Raman spectroscopy, and ultrasound measurements, we find that the static Jahn-Teller distortion is absent in the present material, which indicates that orbital ordering is suppressed down to the lowest temperatures measured. Lastly, we discuss how such an unusual feature is realized with the help of spin degree of freedom, leading to a spin-orbital entangled quantum liquid state.« less

Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory.

PubMed

Hoffmann, Mark R; Helgaker, Trygve

2015-03-05

A new variation of the second-order generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structure is suggested. In contrast to the established procedure, in which CASSCF or MCSCF orbitals are first obtained and subsequently used to define a many-electron model (or reference) space, the use of an orbital space obtained from the local density approximation (LDA) variant of density functional theory is considered. Through a final, noniterative diagonalization of an average Fock matrix within orbital subspaces, quasicanonical orbitals that are otherwise indistinguishable from quasicanonical orbitals obtained from a CASSCF or MCSCF calculation are obtained. Consequently, all advantages of the GVVPT2 method are retained, including use of macroconfigurations to define incomplete active spaces and rigorous avoidance of intruder states. The suggested variant is vetted on three well-known model problems: the symmetric stretching of the O-H bonds in water, the dissociation of N2, and the stretching of ground and excited states C2 to more than twice the equilibrium bond length of the ground state. It is observed that the LDA-based GVVPT2 calculations yield good results, of comparable quality to conventional CASSCF-based calculations. This is true even for the C2 model problem, in which the orbital space for each state was defined by the LDA orbitals. These results suggest that GVVPT2 can be applied to much larger problems than previously accessible.

Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

NASA Astrophysics Data System (ADS)

Jin, Ye; Yang, Yang; Zhang, Du; Peng, Degao; Yang, Weitao

2017-10-01

The optimized effective potential (OEP) that gives accurate Kohn-Sham (KS) orbitals and orbital energies can be obtained from a given reference electron density. These OEP-KS orbitals and orbital energies are used here for calculating electronic excited states with the particle-particle random phase approximation (pp-RPA). Our calculations allow the examination of pp-RPA excitation energies with the exact KS density functional theory (DFT). Various input densities are investigated. Specifically, the excitation energies using the OEP with the electron densities from the coupled-cluster singles and doubles method display the lowest mean absolute error from the reference data for the low-lying excited states. This study probes into the theoretical limit of the pp-RPA excitation energies with the exact KS-DFT orbitals and orbital energies. We believe that higher-order correlation contributions beyond the pp-RPA bare Coulomb kernel are needed in order to achieve even higher accuracy in excitation energy calculations.

Square-antiprismatic eight-coordinate complexes of divalent first-row transition metal cations: a density functional theory exploration of the electronic-structural landscape.

PubMed

Conradie, Jeanet; Patra, Ashis K; Harrop, Todd C; Ghosh, Abhik

2015-02-16

Density functional theory (in the form of the PW91, BP86, OLYP, and B3LYP exchange-correlation functionals) has been used to map out the low-energy states of a series of eight-coordinate square-antiprismatic (D2d) first-row transition metal complexes, involving Mn(II), Fe(II), Co(II), Ni(II), and Cu(II), along with a pair of tetradentate N4 ligands. Of the five complexes, the Mn(II) and Fe(II) complexes have been synthesized and characterized structurally and spectroscopically, whereas the other three are as yet unknown. Each N4 ligand consists of a pair of terminal imidazole units linked by an o-phenylenediimine unit. The imidazole units are the strongest ligands in these complexes and dictate the spatial disposition of the metal three-dimensional orbitals. Thus, the dx(2)-y(2) orbital, whose lobes point directly at the coordinating imidazole nitrogens, has the highest orbital energy among the five d orbitals, whereas the dxy orbital has the lowest orbital energy. In general, the following orbital ordering (in order of increasing orbital energy) was found to be operative: dxy < dxz = dyz ≤ dz(2) < dx(2)-y(2). The square-antiprism geometry does not lead to large energy gaps between the d orbitals, which leads to an S = 2 ground state for the Fe(II) complex. Nevertheless, the dxy orbital has significantly lower energy relative to that of the dxz and dyz orbitals. Accordingly, the ground state of the Fe(II) complex corresponds unambiguously to a dxy(2)dxz(1)dyz(1)dz(2)(1)dx(2)-y(2)(1) electronic configuration. Unsurprisingly, the Mn(II) complex has an S = 5/2 ground state and no low-energy d-d excited states within 1.0 eV of the ground state. The Co(II) complex, on the other hand, has both a low-lying S = 1/2 state and multiple low-energy S = 3/2 states. Very long metal-nitrogen bonds are predicted for the Ni(II) and Cu(II) complexes; these bonds may be too fragile to survive in solution or in the solid state, and the complexes may therefore not be isolable. Overall, the different exchange-correlation functionals provided a qualitatively consistent and plausible picture of the low-energy d-d excited states of the complexes.

Short-range magentic correlations and dynamic orbital ordering in the thermally activated spin state of LaCoO3

NASA Astrophysics Data System (ADS)

Rosenkranz, S.; Phelan, D.; Louca, D.; Lee, S. H.; Chupas, P. J.; Osborn, R.; Zheng, H.; Mitchell, J. F.

2006-03-01

The cobalt perovskites La1-xSrxCoO3 show intriguing spin, lattice, and orbital properties similar to the ones observed in colossal magnetoresistive manganites. The x=0 parent compound is a non-magnetic insulator at low temperatures, but shows evidence of a spin-state transition of the cobalt ions above 50K from a low-spin to an intermediate or high-spin configuration. Using high resolution, inelastic neutron scattering, we observe a distinct low energy excitation at 0.6meV coincident with the thermally induced spin state transition observed in susceptibility measurements. The thermal activation of this excited spin state also leads to short-range, dynamic ferro- and antiferromagnetic correlations. These observations are consistent with the activation of a zero-field split intermediate spin state as well as the presence of dynamic orbital ordering of these excited states. Work supported by US DOE BES-DMS W-31-109-ENG-38 and NSF DMR-0454672

Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?

PubMed

Pastore, Mariachiara; Helal, Wissam; Evangelisti, Stefano; Leininger, Thierry; Malrieu, Jean-Paul; Maynau, Daniel; Angeli, Celestino; Cimiraglia, Renzo

2008-05-07

In this paper, the problem of the calculation of the electronic structure of mixed-valence compounds is addressed in the frame of multireference perturbation theory (MRPT). Using a simple mixed-valence compound (the 5,5(') (4H,4H('))-spirobi[ciclopenta[c]pyrrole] 2,2('),6,6(') tetrahydro cation), and the n-electron valence state perturbation theory (NEVPT2) and CASPT2 approaches, it is shown that the ground state (GS) energy curve presents an unphysical "well" for nuclear coordinates close to the symmetric case, where a maximum is expected. For NEVPT, the correct shape of the energy curve is retrieved by applying the MPRT at the (computationally expensive) third order. This behavior is rationalized using a simple model (the ionized GS of two weakly interacting identical systems, each neutral system being described by two electrons in two orbitals), showing that the unphysical well is due to the canonical orbital energies which at the symmetric (delocalized) conformation lead to a sudden modification of the denominators in the perturbation expansion. In this model, the bias introduced in the second order correction to the energy is almost entirely removed going to the third order. With the results of the model in mind, one can predict that all MRPT methods in which the zero order Hamiltonian is based on canonical orbital energies are prone to present unreasonable energy profiles close to the symmetric situation. However, the model allows a strategy to be devised which can give a correct behavior even at the second order, by simply averaging the orbital energies of the two charge-localized electronic states. Such a strategy is adopted in a NEVPT2 scheme obtaining a good agreement with the third order results based on the canonical orbital energies. The answer to the question reported in the title (is this theoretical approach a reliable tool for a correct description of these systems?) is therefore positive, but care must be exercised, either in defining the orbital energies or by resorting to the third order using for them the standard definition.

Magnetism, superconductivity, and spontaneous orbital order in iron-based superconductors: Which comes first and why?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chubukov, Andrey V.; Khodas, M.; Fernandes, Rafael M.

Magnetism and nematic order are the two nonsuperconducting orders observed in iron-based superconductors. To elucidate the interplay between them and ultimately unveil the pairing mechanism, several models have been investigated. In models with quenched orbital degrees of freedom, magnetic fluctuations promote stripe magnetism, which induces orbital order. In models with quenched spin degrees of freedom, charge fluctuations promote spontaneous orbital order, which induces stripe magnetism. Here, we develop an unbiased approach, in which we treat magnetic and orbital fluctuations on equal footing. Key to our approach is the inclusion of the orbital character of the low-energy electronic states into renormalizationmore » group (RG) analysis. We analyze the RG flow of the couplings and argue that the same magnetic fluctuations, which are known to promote s ± superconductivity, also promote an attraction in the orbital channel, even if the bare orbital interaction is repulsive. We next analyze the RG flow of the susceptibilities and show that, if all Fermi pockets are small, the system first develops a spontaneous orbital order, then s ± superconductivity, and magnetic order does not develop down to T=0. We argue that this scenario applies to FeSe. In systems with larger pockets, such as BaFe 2As 2 and LaFeAsO, we find that the leading instability is either towards a spin-density wave or superconductivity. We argue that in this situation nematic order is caused by composite spin fluctuations and is vestigial to stripe magnetism. Finally, our results provide a unifying description of different iron-based materials.« less

Magnetism, superconductivity, and spontaneous orbital order in iron-based superconductors: Which comes first and why?

DOE PAGES

Chubukov, Andrey V.; Khodas, M.; Fernandes, Rafael M.

2016-12-02

Magnetism and nematic order are the two nonsuperconducting orders observed in iron-based superconductors. To elucidate the interplay between them and ultimately unveil the pairing mechanism, several models have been investigated. In models with quenched orbital degrees of freedom, magnetic fluctuations promote stripe magnetism, which induces orbital order. In models with quenched spin degrees of freedom, charge fluctuations promote spontaneous orbital order, which induces stripe magnetism. Here, we develop an unbiased approach, in which we treat magnetic and orbital fluctuations on equal footing. Key to our approach is the inclusion of the orbital character of the low-energy electronic states into renormalizationmore » group (RG) analysis. We analyze the RG flow of the couplings and argue that the same magnetic fluctuations, which are known to promote s ± superconductivity, also promote an attraction in the orbital channel, even if the bare orbital interaction is repulsive. We next analyze the RG flow of the susceptibilities and show that, if all Fermi pockets are small, the system first develops a spontaneous orbital order, then s ± superconductivity, and magnetic order does not develop down to T=0. We argue that this scenario applies to FeSe. In systems with larger pockets, such as BaFe 2As 2 and LaFeAsO, we find that the leading instability is either towards a spin-density wave or superconductivity. We argue that in this situation nematic order is caused by composite spin fluctuations and is vestigial to stripe magnetism. Finally, our results provide a unifying description of different iron-based materials.« less

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, S.; Kaushal, N.; Wang, Y.

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE PAGES

Li, S.; Kaushal, N.; Wang, Y.; ...

2016-12-12

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

The Interior and Orbital Evolution of Charon as Preserved in Its Geologic Record

NASA Technical Reports Server (NTRS)

Rhoden, Alyssa Rose; Henning, Wade; Hurford, Terry A.; Hamilton, Douglas P.

2014-01-01

Pluto and its largest satellite, Charon, currently orbit in a mutually synchronous state; both bodies continuously show the same face to one another. This orbital configuration is a natural end-state for bodies that have undergone tidal dissipation. In order to achieve this state, both bodies would have experienced tidal heating and stress, with the extent of tidal activity controlled by the orbital evolution of Pluto and Charon and by the interior structure and rheology of each body. As the secondary, Charon would have experienced a larger tidal response than Pluto, which may have manifested as observable tectonism. Unfortunately, there are few constraints on the interiors of Pluto and Charon. In addition, the pathway by which Charon came to occupy its present orbital state is uncertain. If Charon's orbit experienced a high-eccentricity phase, as suggested by some orbital evolution models, tidal effects would have likely been more significant. Therefore, we determine the conditions under which Charon could have experienced tidally-driven geologic activity and the extent to which upcoming New Horizons spacecraft observations could be used to constrain Charon's internal structure and orbital evolution. Using plausible interior structure models that include an ocean layer, we find that tidally-driven tensile fractures would likely have formed on Charon if its eccentricity were on the order of 0.01, especially if Charon were orbiting closer to Pluto than at present. Such fractures could display a variety of azimuths near the equator and near the poles, with the range of azimuths in a given region dependent on longitude; east-west-trending fractures should dominate at mid-latitudes. The fracture patterns we predict indicate that Charon's surface geology could provide constraints on the thickness and viscosity of Charon's ice shell at the time of fracture formation.

Topological Fulde-Ferrell and Larkin-Ovchinnikov states in spin-orbit-coupled lattice system

NASA Astrophysics Data System (ADS)

Guo, Yao-Wu; Chen, Yan

2018-04-01

The spin-orbit coupled lattice system under Zeeman fields provides an ideal platform to realize exotic pairing states. Notable examples range from the topological superfluid/superconducting (tSC) state, which is gapped in the bulk but metallic at the edge, to the Fulde-Ferrell (FF) state (having a phase-modulated order parameter with a uniform amplitude) and the Larkin-Ovchinnikov (LO) state (having a spatially varying order parameter amplitude). Here, we show that the topological FF state with Chern number ( C = -1) (tFF1) and topological LO state with C= 2 (tLO2) can be stabilized in Rashba spin-orbit coupled lattice systems in the presence of both in-plane and out-of-plane Zeeman fields. Besides the inhomogeneous tSC states, in the presence of a weak in-plane Zeeman field, two topological BCS phases may emerge with C = -1 (tBCS1) far from half filling and C = 2 (tBCS2) near half filling. We show intriguing effects such as different spatial profiles of order parameters for FF and LO states, the topological evolution among inhomogeneous tSC states, and different non-trivial Chern numbers for the tFF1 and tLO1,2 states, which are peculiar to the lattice system. Global phase diagrams for various topological phases are presented for both half-filling and doped cases. The edge states as well as local density of states spectra are calculated for tSC states in a 2D strip.

Chirality and orbital order in charge density waves

NASA Astrophysics Data System (ADS)

van Wezel, Jasper

2011-12-01

Helical arrangements of spins are common among magnetic materials. The first material to harbor a corkscrew pattern of charge density, on the other hand, was discovered only very recently. The nature of the order parameter is of key relevance, since rotating a magnetic vector around any propagation vector trivially yields a helical pattern. In contrast, the purely scalar charge density cannot straightforwardly support a chiral state. Here we use a Landau order parameter analysis to resolve this paradox, and show that the chiral charge order may be understood as a form of orbital ordering. We discuss the microscopic mechanism driving the transition and show it to be of a general form, thus allowing for a broad class of materials to display this novel type of orbital-ordered chiral charge density wave.

Role of degeneracy, hybridization, and nesting in the properties of multiorbital systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nicholson, Andrew D; Liu, Jia-Ming; Ge, Weihao

2011-01-01

To understand the role that degeneracy, hybridization, and nesting play in the magnetic and pairing properties of multiorbital Hubbard models we here study numerically two types of two-orbital models, both with holelike and electron-like Fermi surfaces (FS s) that are related by nesting vectors ( ,0) and (0, ). In one case the bands that determine the FS s arise from strongly hybridized degenerate dxz and dyz orbitals, while in the other the two bands are determined by nondegenerate and nonhybridized s-like orbitals. Using a variety of techniques, in the weak-coupling regime it is shown that only the model withmore » hybridized bands develops metallic magnetic order, while the other model exhibits an ordered excitonic orbital-transverse spin state that is insulating and does not have a local magnetization. However, both models display similar insulating magnetic stripe ordering in the strong-coupling limit. These results indicate that nesting is a necessary but not sufficient condition for the development of ordered states with finite local magnetization in multiorbital Hubbard systems; the additional ingredient appears to be that the nested portions of the bands need to have the same orbital flavor. This condition can be achieved via strong hybridization of the orbitals in weak coupling or via the FS reconstruction induced by the Coulomb interactions in the strong-coupling regime. This effect also affects the pairing symmetry as demonstrated by the study of the dominant pairing channels for the two models.« less

Relativistic effects on the bonding and properties of the hydrides of platinum

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1993-01-01

The ground state of PtH2 and several low-lying states of PtH(+) and PtH have been studied at the all-electron self-consistent-field level of theory to examine the importance of relativistic effects. The results of calculations based on Dirac-Hartree-Fock theory, nonrelativistic theory, and the spin-free no-pair relativistic approximation of Hess are compared to separate the effects of the spin-free terms and the spin-orbit terms of the Hamiltonian on the relativistic corrections to the molecular properties. Comparison is also made between first-order perturbation theory including the one-electron spin-free terms and the method of Hess to determine the size of effects beyond first order. It is found that the spin-orbit interaction significantly affects the properties and energetics of these molecules because of the participation of the Pt 5d orbitals in the bonding, and that effects beyond first order in perturbation theory are large. Any treatment of Pt compounds will have to include both the spin-free and spin-orbit interactions for an accurate description.

On the Origin of Charge Order in RuCl3

NASA Astrophysics Data System (ADS)

Berlijn, Tom

RuCl3 has been proposed to be a spin-orbit assisted Mott insulator close to the Kitaev-spin-liquid ground state, an exotic state of matter that could protect information in quantum computers. Recent STM experiments [M. Ziatdinov et al, Nature Communications (in press)] however, show the presence of a puzzling short-range charge order in this quasi two dimensional material. Understanding the nature of this charge order may provide a pathway towards tuning RuCl3 into the Kitaev-spin-liquid ground state. Based on first principles calculations I investigate the possibility that the observed charge order is caused by a combination of short-range magnetic correlations and strong spin-orbit coupling. From a general perspective such a mechanism could offer the exciting possibility of probing local magnetic correlations with standard STM. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

A state interaction spin-orbit coupling density matrix renormalization group method

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2016-06-01

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

Effects of strong laser fields on hadronic helium atoms

NASA Astrophysics Data System (ADS)

Lee, Han-Chieh; Jiang, Tsin-Fu

2015-12-01

The metastable hadronic helium atoms in microseconds lifetime are available in laboratory, and two-photon spectroscopy was reported recently. This exotic helium atom has an electron in the ground state and a negative hadron rotating around the helium nucleus. We theoretically study the excitation on hadronic helium by femtosecond pulse and elucidate the influence of moleculelike structure and rotation behavior on the photoelectron spectra and high-order harmonic generation. Because of the moleculelike structure, the electronic ground state consists of several angular orbitals. These angular orbitals can enhance photoelectron spectra at high energies, and also influence the harmonic generation spectra considerably. In particular, the harmonic spectra can occur at even harmonic orders because of the transition between these angular orbitals and continuum states. On the other side, the rotation behavior of hadron can induce a frequency shift in the harmonic spectra. The magnitude of the frequency shift depends on the orbiting speed of the hadron, which is considerable because the rotation period is in a few femtoseconds, a time scale that is comparable to that of infrared laser and is feasible in current laser experiments.

Structural and metal-insulator transitions in rhenium-based double perovskites via orbital ordering

NASA Astrophysics Data System (ADS)

Lee, Alex Taekyung; Marianetti, Chris A.

2018-01-01

Re-based double perovskites (DPs) have garnered substantial attention due to their high Curie temperatures (TC) and display of complex interplay of structural and metal-insulator transitions (MIT). Here we systematically study the ground-state electronic and structural properties for a family of Re-based DPs A2B ReO6 (A =Sr, Ca and B =Cr, Fe), which are related by a common low-energy Hamiltonian, using density functional theory +U calculations. We show that the on-site interaction U of Re induces orbital ordering (denoted C-OO), with each Re site having an occupied dx y orbital and a C-type alternation among dx z/dy z , resulting in an insulating state consistent with experimentally determined insulators Sr2CrReO6 , Ca2CrReO6 , and Ca2FeReO6 . The threshold value of UR e for orbital ordering is reduced by inducing Eg octahedral distortions of the same C-type wavelength (denoted C-OD), which serves as a structural signature of the orbital ordering; octahedral tilting also reduces the threshold. The C-OO and the concomitant C-OD are a spontaneously broken symmetry for the Sr-based materials (i.e., a0a0c- tilt pattern), while not for the Ca-based systems (i.e., a-a-b+ tilt pattern). Spin-orbit coupling does not qualitatively change the physics of the C-OO/C-OD, but can induce relevant quantitative changes. We prove that a single set of UC r,UF e,UR e capture the experimentally observed metallic state in Sr2FeReO6 and insulating states in other three systems. We predict that the C-OO is the origin of the insulating state in Sr2CrReO6 , and that the concomitant C-OD may be experimentally observed at sufficiently low temperatures (i.e., space group P 42/m ) in pure samples. Additionally, given our prescribed values of U , we show that the C-OO induced insulating state in Ca2CrReO6 will survive even if the C-OD amplitude is suppressed (e.g., due to thermal fluctuations). The role of the C-OO/C-OD in the discontinuous, temperature driven MIT in Ca2FeReO6 is discussed.

Jahn-Teller versus quantum effects in the spin-orbital material LuVO 3

DOE PAGES

Skoulatos, M.; Toth, S.; Roessli, B.; ...

2015-04-13

In this article, we report on combined neutron and resonant x-ray scattering results, identifying the nature of the spin-orbital ground state and magnetic excitations in LuVO 3 as driven by the orbital parameter. In particular, we distinguish between models based on orbital-Peierls dimerization, taken as a signature of quantum effects in orbitals, and Jahn-Teller distortions, in favor of the latter. In order to solve this long-standing puzzle, polarized neutron beams were employed as a prerequisite in order to solve details of the magnetic structure, which allowed quantitative intensity analysis of extended magnetic-excitation data sets. The results of this detailed studymore » enabled us to draw definite conclusions about the classical versus quantum behavior of orbitals in this system and to discard the previous claims about quantum effects dominating the orbital physics of LuVO 3 and similar systems.« less

Manipulating femtosecond spin-orbit torques with laser pulse sequences to control magnetic memory states and ringing

NASA Astrophysics Data System (ADS)

Lingos, P. C.; Wang, J.; Perakis, I. E.

2015-05-01

Femtosecond (fs) coherent control of collective order parameters is important for nonequilibrium phase dynamics in correlated materials. Here, we propose such control of ferromagnetic order based on using nonadiabatic optical manipulation of electron-hole (e -h ) photoexcitations to create fs carrier-spin pulses with controllable direction and time profile. These spin pulses are generated due to the time-reversal symmetry breaking arising from nonperturbative spin-orbit and magnetic exchange couplings of coherent photocarriers. By tuning the nonthermal populations of exchange-split, spin-orbit-coupled semiconductor band states, we can excite fs spin-orbit torques that control complex magnetization pathways between multiple magnetic memory states. We calculate the laser-induced fs magnetic anisotropy in the time domain by using density matrix equations of motion rather than the quasiequilibrium free energy. By comparing to pump-probe experiments, we identify a "sudden" out-of-plane magnetization canting displaying fs magnetic hysteresis, which agrees with switchings measured by the static Hall magnetoresistivity. This fs transverse spin-canting switches direction with magnetic state and laser frequency, which distinguishes it from the longitudinal nonlinear optical and demagnetization effects. We propose that sequences of clockwise or counterclockwise fs spin-orbit torques, photoexcited by shaping two-color laser-pulse sequences analogous to multidimensional nuclear magnetic resonance (NMR) spectroscopy, can be used to timely suppress or enhance magnetic ringing and switching rotation in magnetic memories.

Evaluating High-Degree-and-Order Gravitational Harmonics and its Application to the State Predictions of a Lunar Orbiting Satellite

NASA Astrophysics Data System (ADS)

Song, Young-Joo; Kim, Bang-Yeop

2015-09-01

In this work, an efficient method with which to evaluate the high-degree-and-order gravitational harmonics of the nonsphericity of a central body is described and applied to state predictions of a lunar orbiter. Unlike the work of Song et al. (2010), which used a conventional computation method to process gravitational harmonic coefficients, the current work adapted a well-known recursion formula that directly uses fully normalized associated Legendre functions to compute the acceleration due to the non-sphericity of the moon. With the formulated algorithms, the states of a lunar orbiting satellite are predicted and its performance is validated in comparisons with solutions obtained from STK/Astrogator. The predicted differences in the orbital states between STK/Astrogator and the current work all remain at a position of less than 1 m with velocity accuracy levels of less than 1 mm/s, even with different orbital inclinations. The effectiveness of the current algorithm, in terms of both the computation time and the degree of accuracy degradation, is also shown in comparisons with results obtained from earlier work. It is expected that the proposed algorithm can be used as a foundation for the development of an operational flight dynamics subsystem for future lunar exploration missions by Korea. It can also be used to analyze missions which require very close operations to the moon.

Excitations and relaxation dynamics in multiferroic GeV4S8 studied by terahertz and dielectric spectroscopy

NASA Astrophysics Data System (ADS)

Reschke, S.; Wang, Zhe; Mayr, F.; Ruff, E.; Lunkenheimer, P.; Tsurkan, V.; Loidl, A.

2017-10-01

We report on THz time-domain spectroscopy on multiferroic GeV4S8 , which undergoes orbital ordering at a Jahn-Teller transition at 30.5 K and exhibits antiferromagnetic order below 14.6 K. The THz experiments are complemented by dielectric experiments at audio and radio frequencies. We identify a low-lying excitation close to 0.5 THz, which is only weakly temperature dependent and probably corresponds to a molecular excitation within the electronic level scheme of the V4 clusters. In addition, we detect complex temperature-dependent behavior of a low-lying phononic excitation, closely linked to the onset of orbitally driven ferroelectricity. In the high-temperature cubic phase, which is paramagnetic and orbitally disordered, this excitation is of relaxational character becomes an overdamped Lorentzian mode in the orbitally ordered phase below the Jahn-Teller transition, and finally appears as well-defined phonon excitation in the antiferromagnetic state. Abrupt changes in the real and imaginary parts of the complex dielectric permittivity show that orbital ordering appears via a structural phase transition with strong first-order character and that the onset of antiferromagnetic order is accompanied by significant structural changes, which are of first-order character, too. Dielectric spectroscopy documents that at low frequencies, significant dipolar relaxations are present in the orbitally ordered, paramagnetic phase only. In contrast to the closely related GaV4S8 , this relaxation dynamics that most likely mirrors coupled orbital and polar fluctuations does not seem to be related to the dynamic processes detected in the THz regime.

B-site cation order/disorder and their valence states in Ba3MnNb2O9 perovskite oxide

NASA Astrophysics Data System (ADS)

Xin, Yan; Huang, Qing; Shafieizadeh, Zahra; Zhou, Haidong

2018-06-01

Polycrystalline samples Ba3MnNb2O9 synthesized by solid state reaction and single crystal samples grown by optical floating zone have been characterized using scanning transmission electron microscopy and electron energy loss spectroscopy. Three types of B-site Mn and Nb ordering phase are observed: fully ordered 1Mn:2Nb; fully disordered; nano-sized 1Mn:1Nb ordered. No electronic structure change for crystals with different ordering/disordering. The Mn valence is determined to be 2+, and Nb valence is 5+. Oxygen 2p orbitals hybridize with Mn 3d and Nb 4d orbitals. Factors that affect the electron energy loss near edge structures of transition metal white-lines in electron energy loss spectroscopy are explicitly illustrated and discussed.

Orbital-occupancy versus charge ordering and the strength of electron correlations in electron-doped CaMnO3.

PubMed

Luo, Weidong; Franceschetti, Alberto; Varela, Maria; Tao, Jing; Pennycook, Stephen J; Pantelides, Sokrates T

2007-07-20

The structural, electronic, and magnetic properties of mixed-valence compounds are believed to be governed by strong electron correlations. Here we report benchmark density-functional calculations in the spin-polarized generalized-gradient approximation (GGA) for the ground-state properties of doped CaMnO(3). We find excellent agreement with all available data, while inclusion of strong correlations in the GGA+U scheme impairs this agreement. We demonstrate that formal oxidation states reflect only orbital occupancies, not charge transfer, and resolve outstanding controversies about charge ordering.

Orbital-Occupancy versus Charge Ordering and the Strength of Electron Correlations in Electron-Doped CaMnO3

NASA Astrophysics Data System (ADS)

Luo, Weidong; Franceschetti, Alberto; Varela, Maria; Tao, Jing; Pennycook, Stephen J.; Pantelides, Sokrates T.

2007-07-01

The structural, electronic, and magnetic properties of mixed-valence compounds are believed to be governed by strong electron correlations. Here we report benchmark density-functional calculations in the spin-polarized generalized-gradient approximation (GGA) for the ground-state properties of doped CaMnO3. We find excellent agreement with all available data, while inclusion of strong correlations in the GGA+U scheme impairs this agreement. We demonstrate that formal oxidation states reflect only orbital occupancies, not charge transfer, and resolve outstanding controversies about charge ordering.

Representation of Probability Density Functions from Orbit Determination using the Particle Filter

NASA Technical Reports Server (NTRS)

Mashiku, Alinda K.; Garrison, James; Carpenter, J. Russell

2012-01-01

Statistical orbit determination enables us to obtain estimates of the state and the statistical information of its region of uncertainty. In order to obtain an accurate representation of the probability density function (PDF) that incorporates higher order statistical information, we propose the use of nonlinear estimation methods such as the Particle Filter. The Particle Filter (PF) is capable of providing a PDF representation of the state estimates whose accuracy is dependent on the number of particles or samples used. For this method to be applicable to real case scenarios, we need a way of accurately representing the PDF in a compressed manner with little information loss. Hence we propose using the Independent Component Analysis (ICA) as a non-Gaussian dimensional reduction method that is capable of maintaining higher order statistical information obtained using the PF. Methods such as the Principal Component Analysis (PCA) are based on utilizing up to second order statistics, hence will not suffice in maintaining maximum information content. Both the PCA and the ICA are applied to two scenarios that involve a highly eccentric orbit with a lower apriori uncertainty covariance and a less eccentric orbit with a higher a priori uncertainty covariance, to illustrate the capability of the ICA in relation to the PCA.

Analysis of Binary Multivariate Longitudinal Data via 2-Dimensional Orbits: An Application to the Agincourt Health and Socio-Demographic Surveillance System in South Africa

PubMed Central

Visaya, Maria Vivien; Sherwell, David; Sartorius, Benn; Cromieres, Fabien

2015-01-01

We analyse demographic longitudinal survey data of South African (SA) and Mozambican (MOZ) rural households from the Agincourt Health and Socio-Demographic Surveillance System in South Africa. In particular, we determine whether absolute poverty status (APS) is associated with selected household variables pertaining to socio-economic determination, namely household head age, household size, cumulative death, adults to minor ratio, and influx. For comparative purposes, households are classified according to household head nationality (SA or MOZ) and APS (rich or poor). The longitudinal data of each of the four subpopulations (SA rich, SA poor, MOZ rich, and MOZ poor) is a five-dimensional space defined by binary variables (questions), subjects, and time. We use the orbit method to represent binary multivariate longitudinal data (BMLD) of each household as a two-dimensional orbit and to visualise dynamics and behaviour of the population. At each time step, a point (x, y) from the orbit of a household corresponds to the observation of the household, where x is a binary sequence of responses and y is an ordering of variables. The ordering of variables is dynamically rearranged such that clusters and holes associated to least and frequently changing variables in the state space respectively, are exposed. Analysis of orbits reveals information of change at both individual- and population-level, change patterns in the data, capacity of states in the state space, and density of state transitions in the orbits. Analysis of household orbits of the four subpopulations show association between (i) households headed by older adults and rich households, (ii) large household size and poor households, and (iii) households with more minors than adults and poor households. Our results are compared to other methods of BMLD analysis. PMID:25919116

Determining characteristics of artificial near-Earth objects using observability analysis

NASA Astrophysics Data System (ADS)

Friedman, Alex M.; Frueh, Carolin

2018-03-01

Observability analysis is a method for determining whether a chosen state of a system can be determined from the output or measurements. Knowledge of state information availability resulting from observability analysis leads to improved sensor tasking for observation of orbital debris and better control of active spacecraft. This research performs numerical observability analysis of artificial near-Earth objects. Analysis of linearization methods and state transition matrices is performed to determine the viability of applying linear observability methods to the nonlinear orbit problem. Furthermore, pre-whitening is implemented to reformulate classical observability analysis. In addition, the state in observability analysis is typically composed of position and velocity; however, including object characteristics beyond position and velocity can be crucial for precise orbit propagation. For example, solar radiation pressure has a significant impact on the orbit of high area-to-mass ratio objects in geosynchronous orbit. Therefore, determining the time required for solar radiation pressure parameters to become observable is important for understanding debris objects. In order to compare observability analysis results with and without measurement noise and an extended state, quantitative measures of observability are investigated and implemented.

On the uniqueness of the constrained space orbital variation (CSOV) technique

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.

1986-01-01

Several CSOV analyses are performed for the 1Sigma(+) state of NiCO, and it is shown that the importance of the CO sigma donation, Ni pi back donation, and interunit polarizations are virtually independent of the order of the CSOV steps, provided that the open-shell 3d sigma and 4s Ni orbitals are orthogonalized to the CO. This order of orthogonalization is consistent with the polarization of the Ni observed in the unconstrained SCF wavefunction. If instead the CO is orthogonalized to the open-shell Ni orbitals, the frozen orbital repulsion and entire CSOV analysis becomes unphysical. A comparison of the SCF and CAS SCF descriptions for the NiCO 1Sigma(+) state shows the importance of the s to d promotion and sd hybridization in reducing the repulsion and increasing the Ni to CO pi bonding. For LiF, CSOV analyses starting from both the neutral and ionic asymptotes show the bonding to be predominantly Li(+) - F(-). These examples show the uniqueness of the CSOV decomposition.

Nonlinear estimation theory applied to orbit determination

NASA Technical Reports Server (NTRS)

Choe, C. Y.

1972-01-01

The development of an approximate nonlinear filter using the Martingale theory and appropriate smoothing properties is considered. Both the first order and the second order moments were estimated. The filter developed can be classified as a modified Gaussian second order filter. Its performance was evaluated in a simulated study of the problem of estimating the state of an interplanetary space vehicle during both a simulated Jupiter flyby and a simulated Jupiter orbiter mission. In addition to the modified Gaussian second order filter, the modified truncated second order filter was also evaluated in the simulated study. Results obtained with each of these filters were compared with numerical results obtained with the extended Kalman filter and the performance of each filter is determined by comparison with the actual estimation errors. The simulations were designed to determine the effects of the second order terms in the dynamic state relations, the observation state relations, and the Kalman gain compensation term. It is shown that the Kalman gain-compensated filter which includes only the Kalman gain compensation term is superior to all of the other filters.

The Opacity of TiO from a Coupled Electronic State Calculation Parameterized by ab initio and Experimental Data

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Huo, Winifred (Technical Monitor)

1998-01-01

We have carried out ab initio electronic structure calculations of the spin-orbit and rotation-orbit couplings among the 14 lowest electronic states of TiO and used them to predict ro-vibrational energy levels. We report on the qualitative results as well as our progress in optimizing our Hamiltonian parameters in order to improve agreement with experimental line positions,

The Opacity of TiO from a Coupled Electronic State Calculation Parameterized by ab initio and Experimental Data

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Huo, Winifred (Technical Monitor)

1998-01-01

We have carried out ab initio electronic structure calculations of the spin-orbit and rotation-orbit couplings among the 14 lowest electronic states of TiO and used them to predict ro-vibrational energy levels. We report on the qualitative results as well as our progress in optimizing our Hamiltonian parameters in order to improve agreement with experimental line positions.

A state interaction spin-orbit coupling density matrix renormalization group method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe{submore » 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 3−}, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.« less

Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

NASA Astrophysics Data System (ADS)

Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2018-02-01

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N5 AO to MO transformation in contrast to the ΔCCSD method.

Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

PubMed

Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2018-02-07

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N 5 AO to MO transformation in contrast to the ΔCCSD method.

p -wave superconductivity in weakly repulsive 2D Hubbard model with Zeeman splitting and weak Rashba spin-orbit coupling

NASA Astrophysics Data System (ADS)

Hugdal, Henning G.; Sudbø, Asle

2018-01-01

We study the superconducting order in a two-dimensional square lattice Hubbard model with weak repulsive interactions, subject to a Zeeman field and weak Rashba spin-orbit interactions. Diagonalizing the noninteracting Hamiltonian leads to two separate bands, and by deriving an effective low-energy interaction we find the mean field gap equations for the superconducting order parameter on the bands. Solving the gap equations just below the critical temperature, we find that superconductivity is caused by Kohn-Luttinger-type interaction, while the pairing symmetry of the bands is indirectly affected by the spin-orbit coupling. The dominating attractive momentum channel of the Kohn-Luttinger term depends on the filling fraction n of the system, and it is therefore possible to change the momentum dependence of the order parameter by tuning n . Moreover, n also determines which band has the highest critical temperature. Rotating the magnetic field changes the momentum dependence from states that for small momenta reduce to a chiral px±i py type state for out-of-plane fields, to a nodal p -wave-type state for purely in-plane fields.

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-09-05

Accurate theoretical calculation of photoelectron angular distributions for general molecules is becoming an important tool to image various chemical reactions in real time. We show in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss-type orbital (cGTO) basis functions. Our method can be easily combined with existing quantum chemistry techniques including electron correlation effects, and applied to various molecules. The so-called two-potential formula is applied to represent the transition dipole moment from an initial bound state to a final continuum state in the molecular coordinate frame. The two required continuum functions, the zeroth-order final continuum state and the first-order wave function induced by the photon field, have been variationally obtained using the complex basis function method with a mixture of appropriate cGTOs and conventional real Gauss-type orbitals (GTOs) to represent the continuum orbitals as well as the remaining bound orbitals. The complex orbital exponents of the cGTOs are optimized by fitting to the outgoing Coulomb functions. The efficiency of the current method is demonstrated through the calculations of the asymmetry parameters and molecular-frame photoelectron angular distributions of H2+ and H2 . In the calculations of H2 , the static exchange and random phase approximations are employed, and the dependence of the results on the basis functions is discussed. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Theoretical investigation into the possibility of multiorbital magnetically ordered states in isotropically superstrained graphene

NASA Astrophysics Data System (ADS)

Craco, L.

2017-10-01

Using density functional dynamical mean-field theory (DFDMFT) we address the problem of antiferromagnetic spin ordering in isotropically superstrained graphene. It is shown that the interplay between strain-induced one-particle band narrowing and sizable on-site electron-electron interactions naturally stabilizes a magnetic phase with orbital-selective spin-polarized p -band electronic states. While an antiferromagnetic phase with strong local moments arises in the pz orbitals, the px ,y bands reveal a metallic state with quenched sublattice magnetization. We next investigate the possibility of superconductivity to emerge in this selective magnetoelectronic state. Our theory is expected to be an important step to understanding the next generation of flexible electronics made of Mott localized carbon-based materials as well as the ability of superstrained graphene to host coexisting superconductivity and magnetism at low temperatures.

Orbital glass state of the nearly metallic spinel cobalt vanadate

DOE PAGES

Koborinai, R.; Dissanayake, Sachith E.; Reehuis, M.; ...

2016-01-19

Strain, magnetization, dielectric relaxation, and unpolarized and polarized neutron diffraction measurements were performed to study the magnetic and structural properties of spinel Co 1–xV 2+xO 4. The strain measurement indicates that, upon cooling, ΔL/L in the order of ~10 –4 starts increasing below T C, becomes maximum at T max, and then decreases and changes its sign at T*. Neutron measurements indicate that a collinear ferrimagnetic order develops below T C and upon further cooling noncollinear ferrimagnetic ordering occurs below T max. At low temperatures, the dielectric constant exhibits a frequency dependence, indicating slow dynamics. Lastly, these results indicate themore » existence of an orbital glassy state at low temperatures in this nearly metallic frustrated magnet.« less

Theoretical studies of superconductivity in doped BaCoSO

NASA Astrophysics Data System (ADS)

Qin, Shengshan; Li, Yinxiang; Zhang, Qiang; Le, Congcong; Hu, Jiangping

2018-06-01

We investigate superconductivity that may exist in the doped BaCoSO, a multi-orbital Mott insulator with a strong antiferromagnetic ground state. The superconductivity is studied in both t-J type and Hubbard type multi-orbital models by mean field approach and random phase approximation (RPA) analysis. Even if there is no C 4 rotational symmetry, it is found that the system still carries a d-wave like pairing symmetry state with gapless nodes and sign changed superconducting order parameters on Fermi surfaces. The results are largely doping insensitive. In this superconducting state, the three {t_{{2_g}}} orbitals have very different superconducting form factors in momentum space. In particular, the intra-orbital pairing of the {d_{{x^2} - {y^2}}} orbital has an s-wave like pairing form factor. The two methods also predict very different pairing strength on different parts of Fermi surfaces. These results suggest that BaCoSO and related materials can be a new ground to test and establish fundamental principles for unconventional high temperature superconductivity.

From Ship to Shuttle: NASA Orbiter Naming Program, September 1988 - May 1989

NASA Technical Reports Server (NTRS)

1991-01-01

By congressional action in 1987, the National Aeronautics and Space Administration (NASA) was authorized to provide an opportunity for American school students to name the new Space Shuttle orbiter being built to replace the Challenger. The Council of Chief State School Officers (CCSSO), an education organization representing the chief education officials of the nation, was asked by NASA to assist in the development and administration of this exciting and important educational activity. A selection of interdisciplinary activities related to the Space Shuttle that were designed by students for the NASA Orbiter-Naming Program are presented. The national winner's project is first followed by other projects listed in alphabetical order by state, and a bibliography compiled from suggestions by the state-level winning teams.

Extreme Ultraviolet Fractional Orbital Angular Momentum Beams from High Harmonic Generation

PubMed Central

Turpin, Alex; Rego, Laura; Picón, Antonio; San Román, Julio; Hernández-García, Carlos

2017-01-01

We investigate theoretically the generation of extreme-ultraviolet (EUV) beams carrying fractional orbital angular momentum. To this end, we drive high-order harmonic generation with infrared conical refraction (CR) beams. We show that the high-order harmonic beams emitted in the EUV/soft x-ray regime preserve the characteristic signatures of the driving beam, namely ringlike transverse intensity profile and CR-like polarization distribution. As a result, through orbital and spin angular momentum conservation, harmonic beams are emitted with fractional orbital angular momentum, and they can be synthesized into structured attosecond helical beams –or “structured attosecond light springs”– with rotating linear polarization along the azimuth. Our proposal overcomes the state of the art limitations for the generation of light beams far from the visible domain carrying non-integer orbital angular momentum and could be applied in fields such as diffraction imaging, EUV lithography, particle trapping, and super-resolution imaging. PMID:28281655

Chiral sp-orbital paired superfluid of fermionic atoms in a 2D spin-dependent optical lattice

NASA Astrophysics Data System (ADS)

Liu, Bo; Li, Xiaopeng; Wu, Biao; Liu, W. Vincent

2014-03-01

Recent progress in realizing synthetic quantum orbital materials in chequerboard and hexagonal optical lattices opens an avenue towards exploiting unconventional quantum states, advancing our understanding of correlated quantum matter. Here, we unveil a chiral sp -orbital paired superfluid state for an interacting two-component Fermi gas in a 2D spin-dependent optical lattice. Surprisingly, this novel state is found to exist in a wide regime of experimentally tunable interaction strengths. The coexistence of this chiral superfluid and the ferro-orbital order is reminiscent of that of magnetism and superconductivity which is a long-standing issue in condensed matter physics. The topological properties are demonstrated by the existence of gapless chiral fermions in the presence of domain wall defects, reminiscent of quantum Hall edge states. Such properties can be measured by radio frequency spectroscopy in cold atomic experiments. Work supported in part by U.S. ARO, AFOSR, and DARPA-OLE-ARO, Kaufman Foundation, and NSF of China.

The pure rotational spectrum of TiF (X 4Φr): 3d transition metal fluorides revisited

NASA Astrophysics Data System (ADS)

Sheridan, P. M.; McLamarrah, S. K.; Ziurys, L. M.

2003-11-01

The pure rotational spectrum of TiF in its X 4Φr (v=0) ground state has been measured using millimeter/sub-millimeter wave direct absorption techniques in the range 140-530 GHz. In ten out of the twelve rotational transitions recorded, all four spin-orbit components were observed, confirming the 4Φr ground state assignment. Additional small splittings were resolved in several of the spin components in lower J transitions, which appear to arise from magnetic hyperfine interactions of the 19F nucleus. In contrast, no evidence for Λ-doubling was seen in the data. The rotational transitions of TiF were analyzed using a case (a) Hamiltonian, resulting in the determination of rotational and fine structure constants, as well as hyperfine parameters for the fluorine nucleus. The data were readily fit in a case (a) basis, indicating strong first order spin-orbit coupling and minimal second-order effects, as also evidenced by the small value of λ, the spin-spin parameter. Moreover, only one higher order term, η, the spin-orbit/spin-spin interaction term, was needed in the analysis, again suggesting limited perturbations in the ground state. The relative values of the a, b, and c hyperfine constants indicate that the three unpaired electrons in this radical lie in orbitals primarily located on the titanium atom and support the molecular orbital picture of TiF with a σ1δ1π1 single electron configuration. The bond length of TiF (1.8342 Å) is significantly longer than that of TiO, suggesting that there are differences in the bonding between 3d transition metal fluorides and oxides.

Electronic and magnetic properties of RMnO3/AMnO3 heterostructures

NASA Astrophysics Data System (ADS)

Yu, Rong; Yunoki, Seiji; Dong, Shuai; Dagotto, Elbio

2009-09-01

The ground-state properties of RMnO3/AMnO3 (RMO/AMO) heterostructures (with R=La,Pr,… , a trivalent rare-earth cation and A=Sr,Ca,… , a divalent alkaline cation) are studied using a two-orbital double-exchange model including the superexchange coupling and Jahn-Teller lattice distortions. To describe the charge transfer across the interface, the long-range Coulomb interaction is taken into account at the mean-field level, by self-consistently solving the Poisson’s equation. The calculations are carried out numerically on finite clusters. We find that the state stabilized near the interface of the heterostructure is similar to the state of the bulk compound (R,A)MO at electronic density close to 0.5. For instance, a charge and orbitally ordered CE state is found at the interface if the corresponding bulk (R,A)MO material is a narrow-to-intermediate bandwidth manganite. But instead the interface regime accommodates an A-type antiferromagnetic state with a uniform x2-y2 orbital order, if the bulk (R,A)MO corresponds to a wide bandwidth manganite. We argue that these results explain some of the properties of long-period (RMO)m/(AMO)n superlattices, such as (PrMnO3)m/(CaMnO3)n and (LaMnO3)m/(SrMnO3)n . We also remark that the intermediate states in between the actual interface and the bulklike regimes of the heterostructure are dependent on the bandwidth and the screening of the Coulomb interaction. In these regions of the heterostructures, states are found that do not have an analog in experimentally known bulk phase diagrams. These new states of the heterostructures provide a natural interpolation between magnetically ordered states that are stable in the bulk at different electronic densities.

Current-driven orbital order-disorder transition in LaMnO3

NASA Astrophysics Data System (ADS)

Mondal, Parthasarathi; Bhattacharya, Dipten; Mandal, P.

2011-08-01

We report a significant influence of electric current on the orbital order-disorder transition in LaMnO3. The transition temperature TOO, thermal hysteresis in the resistivity ρ versus temperature T plot around TOO, and latent heat L associated with the transition decrease with an increase in current density. Eventually, at a critical current density, L reaches zero. The transition zone, on the other hand, broadens with an increase in current density. The states at ordered, disordered, and transition zones are all found to be stable within the time window from ˜10-3 to ˜104 s.

Effective bond orders from two-step spin–orbit coupling approaches: The I{sub 2}, At{sub 2}, IO{sup +}, and AtO{sup +} case studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maurice, Rémi, E-mail: remi.maurice@subatech.in2p3.fr; Montavon, Gilles; Réal, Florent

2015-03-07

The nature of chemical bonds in heavy main-group diatomics is discussed from the viewpoint of effective bond orders, which are computed from spin–orbit wave functions resulting from spin–orbit configuration interaction calculations. The reliability of the relativistic correlated wave functions obtained in such two-step spin–orbit coupling frameworks is assessed by benchmark studies of the spectroscopic constants with respect to either experimental data, or state-of-the-art fully relativistic correlated calculations. The I{sub 2}, At{sub 2}, IO{sup +}, and AtO{sup +} species are considered, and differences and similarities between the astatine and iodine elements are highlighted. In particular, we demonstrate that spin–orbit coupling weakensmore » the covalent character of the bond in At{sub 2} even more than electron correlation, making the consideration of spin–orbit coupling compulsory for discussing chemical bonding in heavy (6p) main group element systems.« less

Orbital ordering-driven ferromagnetism in LaCoO3 nanowires

NASA Astrophysics Data System (ADS)

Wang, Yang; Fan, Hong Jin

2010-09-01

The structure and magnetic properties of LaCoO3 nanowires are investigated as a function of the diameter in the temperature range of 5-300 K. Ferromagnetism below 85 K is observed in these nanowires, in agreement with the recent observations in LaCoO3 epitaxial thin films and nanoparticles. With the diameter of nanowires decreasing, the unit-cell volume increases, while both the global and local structural distortions lessen, accompanied by the gradual enhancement of ferromagnetism. The structure analysis reveals that LaCoO3 nanowires exhibit a monoclinic distorted structure with I2/a space group in the entire investigated temperature range. Different from bulks, there is no clear spin-state transition occurring with temperature in LaCoO3 nanowires. There exists a noticeable Jahn-Teller (JT) distortion in the nanowires even at the lowest temperature, namely, orbital-ordered JT active Co3+ ions with intermediate-spin (IS) state persist at low temperatures, which is not observed in bulk LaCoO3. These results indicate that the ferromagnetism in the nanowires is driven by the orbital ordering of IS Co3+.

Spin-orbit-driven magnetic structure and excitation in the 5d pyrochlore Cd 2Os 2O 7

DOE PAGES

Calder, Stuart A; Vale, James G.; Bogdanov, Nikolay; ...

2016-06-07

Here, much consideration has been given to the role of spin-orbit coupling (SOC) in 5d oxides, particularly on the formation of novel electronic states and manifested metal-insulator transitions (MITs). SOC plays a dominant role in 5d 5 iridates (Ir 4+), undergoing MITs both concurrent (pyrochlores) and separated (perovskites) from the onset of magnetic order. However, the role of SOC for other 5d configurations is less clear. For example, 5d 3 (Os 5+) systems are expected to have an orbital singlet with reduced effective SOC. The pyrochlore Cd 2Os 2O 7 nonetheless exhibits a MIT entwined with magnetic order phenomenologically similarmore » to pyrochlore iridates. Here, we resolve the magnetic structure in Cd 2Os 2O 7 with neutron diffraction and then via resonant inelastic X-ray scattering determine the salient electronic and magnetic energy scales controlling the MIT. In particular, SOC plays a subtle role in creating the electronic ground state but drives the magnetic order and emergence of a multiple spin-flip magnetic excitation.« less

Ionization of pyridine: Interplay of orbital relaxation and electron correlation.

PubMed

Trofimov, A B; Holland, D M P; Powis, I; Menzies, R C; Potts, A W; Karlsson, L; Gromov, E V; Badsyuk, I L; Schirmer, J

2017-06-28

The valence shell ionization spectrum of pyridine was studied using the third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green's function and the outer-valence Green's function method. The results were used to interpret angle resolved photoelectron spectra recorded with synchrotron radiation in the photon energy range of 17-120 eV. The lowest four states of the pyridine radical cation, namely, 2 A 2 (1a 2 -1 ), 2 A 1 (7a 1 -1 ), 2 B 1 (2b 1 -1 ), and 2 B 2 (5b 2 -1 ), were studied in detail using various high-level electronic structure calculation methods. The vertical ionization energies were established using the equation-of-motion coupled-cluster approach with single, double, and triple excitations (EOM-IP-CCSDT) and the complete basis set extrapolation technique. Further interpretation of the electronic structure results was accomplished using Dyson orbitals, electron density difference plots, and a second-order perturbation theory treatment for the relaxation energy. Strong orbital relaxation and electron correlation effects were shown to accompany ionization of the 7a 1 orbital, which formally represents the nonbonding σ-type nitrogen lone-pair (nσ) orbital. The theoretical work establishes the important roles of the π-system (π-π* excitations) in the screening of the nσ-hole and of the relaxation of the molecular orbitals in the formation of the 7a 1 (nσ) -1 state. Equilibrium geometric parameters were computed using the MP2 (second-order Møller-Plesset perturbation theory) and CCSD methods, and the harmonic vibrational frequencies were obtained at the MP2 level of theory for the lowest three cation states. The results were used to estimate the adiabatic 0-0 ionization energies, which were then compared to the available experimental and theoretical data. Photoelectron anisotropy parameters and photoionization partial cross sections, derived from the experimental spectra, were compared to predictions obtained with the continuum multiple scattering approach.

Spin orbital singlet system FeSc2S4 under pressure

NASA Astrophysics Data System (ADS)

Biffin, Alun; Chernyshov, Dmitry; Canevet, Emmanuel; Fennell, Tom; White, Jonathan S.; Khasanov, Rustem; Luetkens, Hubertus; Loidl, Alois; Tsurkan, Vladimir; Rüegg, Christian

The role of orbital degrees of freedom in quantum magnets is receiving intense focus recently, with the understanding that spin-orbit coupled systems can display physics qualitatively different from their spin only counter parts. An example is the spin-orbital singlet (SOS) state, which can provide an alternative to the conventional spin and orbitally ordered groundstates of quantum magnets. In such a scenario, the relative strengths of the exchange interaction and spin orbit coupling parameters determine the low temperature structure, with the former preferring ordered moments and the latter a non-magnetic singlet. Moreover the quantum critical point separating these two phases is rather unique in that it marks the onset of criticality in both the spin and orbital sectors. This SOS picture has recently been applied to FeSc2S4, where despite strong antiferromagnetic exchange between Jahn-Teller active Fe2+ ions no experimental signature of spin or orbital order has been detected. Building on our previous neutron scattering measurements, we have used hydrostatic pressure in neutron scattering, muon spin rotation and x-ray diffraction measurements to probe the unique phase diagram of FeSc2S4. My talk will focus on the results and interpretation of these experiments SNF SCOPES project IZ73Z0_152734/1, the Marie Curie FP7 COFUND PSI Fellowship program, Swiss National Science Foundation.

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]- and [Gd2@C80]-

NASA Astrophysics Data System (ADS)

Mansikkamäki, Akseli; Popov, Alexey A.; Deng, Qingming; Iwahara, Naoya; Chibotaru, Liviu F.

2017-09-01

The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd2@C78]- (1) and [Gd2@C80]- (2), have been studied by theoretical methods. The systems can be considered as [Gd2]5+ dimers encapsulated in a fullerene cage with the fifteen unpaired electrons ferromagnetically coupled into an S = 15/2 high-spin configuration in the ground state. The microscopic mechanisms governing the Gd-Gd interactions leading to the ferromagnetic ground state are examined by a combination of density functional and ab initio calculations and the full energy spectrum of the ground and lowest excited states is constructed by means of ab initio model Hamiltonians. The ground state is characterized by strong electron delocalization bordering on a σ type one-electron covalent bond and minor zero-field splitting (ZFS) that is successfully described as a second order spin-orbit coupling effect. We have shown that the observed ferromagnetic interaction originates from Hund's rule coupling and not from the conventional double exchange mechanism. The calculated ZFS parameters of 1 and 2 in their optimized geometries are in qualitative agreement with experimental EPR results. The higher excited states display less electron delocalization, but at the same time they possess unquenched first-order angular momentum. This leads to strong spin-orbit coupling and highly anisotropic energy spectrum. The analysis of the excited states presented here constitutes the first detailed study of the effects of spin-dependent delocalization in the presence of first order orbital angular momentum and the obtained results can be applied to other mixed valence lanthanide systems.

Charge versus orbital-occupancy ordering in manganites

NASA Astrophysics Data System (ADS)

Luo, Weidong; Varela, Maria; Tao, Jing; Pennycook, Stephen J.; Pantelides, Sokrates T.

2006-03-01

It is generally assumed that density-functional theory (DFT) in the local-spin-density approximation (LSDA) or the generalized- gradient approximation (GGA) is not adequate to describe mixed- valence manganites. Here we report benchmark DFT/GGA calculations for the ground-state structural, electronic and magnetic properties for both undoped and doped CaMnO3 and find the results to be in excellent agreement with available data, including new atomic-resolution Z-contrast imaging and electron-energy loss spectra. More specifically, we found that the DFT results predict two inequivalent Mn atoms in both 0.33 and 0.5 electron-doped CaMnO3, in agreement with experimental evidence of Mn^+3/Mn^+4 oxidation state ordering. The inequivalent Mn atoms are marked by their distinctive orbital occupancies, dissimilar local Jahn-Teller distortion and different magnetic moments from DFT calculations. We also show that the spherically integrated charges associated with the two inequivalent Mn atoms are the same, and they are actually the same as in the Mn metal. This charge neutrality with different orbital occupancies is the result of self-consistency and atomic relaxations in the crystal. We conclude that DFT without additional correlations can account for the observed properties of oxidation-state ordering in this system. The impact of the results on other mixed-valence systems will be discussed.

Fingerprints of spin-orbital polarons and of their disorder in the photoemission spectra of doped Mott insulators with orbital degeneracy

NASA Astrophysics Data System (ADS)

Avella, Adolfo; Oleś, Andrzej M.; Horsch, Peter

2018-04-01

We explore the effects of disordered charged defects on the electronic excitations observed in the photoemission spectra of doped transition metal oxides in the Mott insulating regime by the example of the R1 -xCaxVO3 perovskites, where R = La, ⋯, Lu. A fundamental characteristic of these vanadium d2 compounds with partly filled t2 g valence orbitals is the persistence of spin and orbital order up to high doping, in contrast to the loss of magnetic order in high-Tc cuprates at low defect concentration. We study the disordered electronic structure of such doped Mott-Hubbard insulators within the unrestricted Hartree-Fock approximation and, as a result, manage to explain the spectral features that occur in photoemission and inverse photoemission. In particular, (i) the atomic multiplet excitations in the inverse photoemission spectra and the various defect-related states and satellites are qualitatively well reproduced, (ii) a robust Mott gap survives up to large doping, and (iii) we show that the defect states inside the Mott gap develop a soft gap at the Fermi energy. The soft defect-states gap, which separates the highest occupied from the lowest unoccupied states, can be characterized by a shape and a scale parameter extracted from a Weibull statistical sampling of the density of states near the chemical potential. These parameters provide a criterion and a comprehensive schematization for the insulator-metal transition in disordered systems. Our results provide clear indications that doped holes are bound to charged defects and form small spin-orbital polarons whose internal kinetic energy is responsible for the opening of the soft defect-states gap. We show that this kinetic gap survives disorder fluctuations of defects and is amplified by the long-range electron-electron interactions, whereas we observe a Coulomb singularity in the atomic limit. The small size of spin-orbital polarons is inferred by an analysis of the inverse participation ratio and by means of a complementary many-body polaron theory, which yields a similar robust spin and orbital order as the Hartree-Fock approximation. Using realistic parameters for the vanadium perovskite La1 -xCaxVO3 , we show that its soft gap is reproduced as well as the marginal doping dependence of the position of the chemical potential relative to the center of the lower Hubbard band. The present theory uncovers also the reasons why the d1→d0 satellite excitations, which directly probe the effect of the random defect fields on the polaron state, are not well resolved in the available experimental photoemission spectra for La1 -xCaxVO3 .

Persistent three- and four-atom orbital molecules in the spinel Al V2O4

NASA Astrophysics Data System (ADS)

Browne, Alexander J.; Kimber, Simon A. J.; Attfield, J. Paul

2017-10-01

Electronic instabilities in transition-metal compounds may lead to ground states containing orbital molecules when direct metal-metal orbital interactions occur. The spinel Al V2O4 was reported to contain V717 + orbital heptamers that emerge below a 700 K charge ordering transition. Our x-ray total scattering analysis of Al V2O4 between 300 and 1100 K reveals a very different picture as the postulated heptamers are found to be pairs of spin-singlet V39 + trimers and V48 + tetramers, and these orbital molecules persist to at least 1100 K in a disordered high-temperature cubic phase.

Order, criticality, and excitations in the extended Falicov-Kimball model.

PubMed

Ejima, S; Kaneko, T; Ohta, Y; Fehske, H

2014-01-17

Using exact numerical techniques, we investigate the nature of excitonic (electron-hole) bound states and the development of exciton coherence in the one-dimensional half-filled extended Falicov-Kimball model. The ground-state phase diagram of the model exhibits, besides band-insulator and staggered orbital ordered phases, an excitonic insulator (EI) with power-law correlations. The criticality of the EI state shows up in the von Neumann entropy. The anomalous spectral function and condensation amplitude provide the binding energy and coherence length of the electron-hole pairs which, on their part, point towards a Coulomb interaction driven crossover from BCS-like electron-hole pairing fluctuations to tightly bound excitons. We show that while a mass imbalance between electrons and holes does not affect the location of the BCS-BEC crossover regime, it favors staggered orbital ordering to the disadvantage of the EI. Within the Bose-Einstein condensation (BEC) regime, the quasiparticle dispersion develops a flat valence-band top, in accord with the experimental finding for Ta2NiSe5.

Influence of vibrational states on high-order-harmonic generation and an isolated attosecond pulse from a N2 molecule

NASA Astrophysics Data System (ADS)

Guo, Jing; Ge, Xin-Lei; Zhong, Huiying; Zhao, Xi; Zhang, Meixia; Jiang, Yuanfei; Liu, Xue-Shen

2014-11-01

The high-order-harmonic generation (HHG) from the N2 molecule in an intense laser field is investigated by applying the Lewenstein method. The initial state is constructed as a linear combination of the highest occupied molecular orbital (HOMO) and the lower-lying orbital below the HOMO, which is well described by a Gaussian wave packet generated by using the gamess-uk package. The HHG with different vibrational states of N2 are calculated and our results show that the harmonic intensity can be enhanced by higher vibrational states, which can be explained by the ionization probability. We also compared the cases with a different full width at half maximum of laser fields together, which can be well understood by the time-frequency analysis and the three-step model. Finally, the attosecond pulse generation is studied with different vibrational states, where a series of attosecond pulses can be produced with the shortest being 91 as.

Spin dynamics and orbital state in LaTiO3

PubMed

Keimer; Casa; Ivanov; Lynn; Zimmermann; Hill; Gibbs; Taguchi; Tokura

2000-10-30

A neutron scattering study of the Mott-Hubbard insulator LaTiO3 ( T(N) = 132 K) reveals a spin wave spectrum that is well described by a nearest-neighbor superexchange constant J = 15.5 meV and a small Dzyaloshinskii-Moriya interaction ( D = 1.1 meV). The nearly isotropic spin wave spectrum is surprising in view of the absence of a static Jahn-Teller distortion that could quench the orbital angular momentum, and it may indicate strong orbital fluctuations. A resonant x-ray scattering study has uncovered no evidence of orbital order in LaTiO3.

Evidence for a Past High-Eccentricity Lunar Orbit

NASA Technical Reports Server (NTRS)

Garrick-Betthell, Ian; Wisdom, Jack; Zuber, Maria T.

2007-01-01

The large differences between the Moon's three principal moments of inertia have been mystery since Laplace considered them in 1799. Here we present calculations that show how past high eccentricity orbits can account for the moment differences, represented by the low-order lunar gravity field and libration parameters. One of our solutions is that the Moon may have once been in a 3:2 resonance of the orbit period to spin-period, similar to Mercury's present state. The possibility of past high-eccentricity orbits suggests a rich dynamical history and may influence our understanding of the early thermal evolution of the Moon.

Emergent Topological order from Spin-Orbit Density wave

NASA Astrophysics Data System (ADS)

Gupta, Gaurav; Das, Tanmoy

We study the emergence of a Z2 -type topological order because of Landau type symmetry breaking order parameter. When two Rashba type SOC bands of different chirality become nested by a magic wavevector [(0, ∖pi) or (∖pi,0)], it introduces the inversion of chirality between different lattice sites. Such a density wave state is known as spin-orbit density wave. The resulting quantum order is associated with the topological order which is classified by a Z2 invariant. So, this system can simultaneously be classified by both a symmetry breaking order parameter and the associated Z2 topological invariant. This order parameter can be realized or engineered in two- or quasi-two-dimensional fermionic lattices, quantum wires, with tunable RSOC and correlation strength. The work is facilitated by the computer cluster facility at Department of Physics, Indian Institute of Science.

Ordering of the 0 d5 /2 and 1 s1 /2 proton levels in light nuclei

NASA Astrophysics Data System (ADS)

Hoffman, C. R.; Kay, B. P.; Schiffer, J. P.

2016-08-01

A survey of the available single-proton data in A ≤17 nuclei was completed. These data, along with calculations using a Woods-Saxon potential, show that the ordering of the 0 d5 /2 and 1 s1 /2 proton orbitals are determined primarily by the proximity of the s -state proton energy to the Coulomb barrier. This is analogous to the dependence of the corresponding neutron orbitals in proximity to the neutron threshold, which was previously discussed.

Ordering of the 0 d 5 / 2 and 1 s 1 / 2 proton levels in light nuclei

DOE PAGES

Hoffman, C. R.; Kay, B. P.; Schiffer, J. P.

2016-08-22

We completed a survey of the available single-proton data in A ≤ 17 nucleid. These data, along with calculations using a Woods-Saxon potential, show that the ordering of the 0d 5/2 and 1s 1/2 proton orbitals are determined primarily by the proximity of the s-state proton energy to the Coulomb barrier. We found this analogous to the dependence of the corresponding neutron orbitals in proximity to the neutron threshold, that was previously discussed.

Effects of strain on ferroelectric polarization and magnetism in orthorhombic HoMnO3

NASA Astrophysics Data System (ADS)

Iuşan, Diana; Yamauchi, Kunihiko; Barone, Paolo; Sanyal, Biplab; Eriksson, Olle; Profeta, Gianni; Picozzi, Silvia

2013-01-01

We explore how the ferroelectric polarization of antiferromagnetic E-type orthorhombic HoMnO3 can be increased, by investigating the effects of in-plane strain on both the magnetic properties and the ferroelectric polarization, using combined density functional theory calculations and a model Hamiltonian technique. Our results show that the net polarization is strongly enhanced under compressive strain, due to an increase of the elec-tronic contribution to the polarization. In contrast, the ionic contribution is found to decrease. We identify the electron-lattice coupling, due to Jahn-Teller (JT) distortions, and its response to strain, to be responsible for the observed behavior. The JT-induced orbital ordering of occupied Mn-eg1 electrons in alternating 3x2-r23y2-r2 orbital states in the unstrained structure, changes under in-plane compressive strain to a mixture with x2-z2y2-z2 states. The asymmetric hopping of eg electrons between Mn ions along zigzag spin chains (typical of the AFM-E spin configuration) is therefore enhanced under strain, explaining the large value of the polarization. Using a degenerate double-exchange model including electron-phonon interaction, we reproduce the change in the orbital ordering pattern. In this picture, the orbital ordering change is related to a change of the Berry phase of the eg electrons. This causes an increase of the electronic contribution to the polarization.

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Chen, C. -C.; Wang, Yao

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Chen, C. -C.; Wang, Yao

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding ofmore » the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE PAGES

Kung, Y. F.; Chen, C. -C.; Wang, Yao; ...

2016-04-29

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Kung, Y. F.; Chen, C.-C.; Wang, Yao; Huang, E. W.; Nowadnick, E. A.; Moritz, B.; Scalettar, R. T.; Johnston, S.; Devereaux, T. P.

2016-04-01

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π ,π ) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.

Correlation between ground state and orbital anisotropy in heavy fermion materials

DOE PAGES

Willers, Thomas; Strigari, Fabio; Hu, Zhiwei; ...

2015-02-09

The interplay of structural, orbital, charge, and spin degrees of freedom is at the heart of many emergent phenomena, including superconductivity. We find that unraveling the underlying forces of such novel phases is a great challenge because it not only requires understanding each of these degrees of freedom, it also involves accounting for the interplay between them. Cerium-based heavy fermion compounds are an ideal playground for investigating these interdependencies, and we present evidence for a correlation between orbital anisotropy and the ground states in a representative family of materials. We have measured the 4f crystal-electric field ground-state wave functions ofmore » the strongly correlated materials CeRh 1₋xIr xIn 5 with great accuracy using linear polarization-dependent soft X-ray absorption spectroscopy. These measurements show that these wave functions correlate with the ground-state properties of the substitution series, which covers long-range antiferromagnetic order, unconventional superconductivity, and coexistence of these two states.« less

The Consequences of Spin-Orbit Coupling on the 5d3 Electronic Configuration

NASA Astrophysics Data System (ADS)

Christianson, A. D.

The impact of spin-orbit coupling on collective properties of matter is of considerable interest. The most intensively investigated materials in this regard are Iridium-based transition metal oxides which exhibit a host of interesting ground states that originate from a 5d5 Jeff = 1/2 electronic configuration. Moving beyond the Jeff = 1/2 paradigm to other electronic configurations where spin-orbit coupling plays a prominent role is a key objective of ongoing research. Here we focus on several Osmium-based transition metal oxides such as NaOsO3, Cd2Os2O7, Ca3LiOsO6, Sr2ScOsO6, Ba2YOsO6, and Sr2FeOsO6, which are nominally in the 5d3 electronic configuration. Within the LS coupling picture and a strong octahedral crystal field, the 5d3 configuration is expected to be an orbital singlet and spin-orbit effects should be minimal. Nevertheless, our neutron and x-ray scattering investigations of these materials as well as investigations by other groups show dramatic effects of spin-orbit coupling including reduced moment magnetic order, enhanced spin-phonon coupling, and large spin gaps. In particular, the anisotropy induced by spin-orbit coupling tips the balance of the frustrated interactions and drives the selection of particular magnetic ground states. To understand the mechanism driving the spin-orbit effects, we have explored the ground state t2g manifold with resonant inelastic x-ray scattering and observe a spectrum inexplicable by an LS coupling picture. On the other hand, an intermediate coupling approach reveals that the ground state wave function is a J =3/2 configuration which answers the question of how strong spin-orbit coupling effects arise in 5d3 systems.

Symmetry lowering of pentacene molecular states interacting with a Cu surface

NASA Astrophysics Data System (ADS)

Baldacchini, Chiara; Mariani, Carlo; Betti, Maria Grazia; Vobornik, Ivana; Fujii, Jun; Annese, Emilia; Rossi, Giorgio; Ferretti, Andrea; Calzolari, Arrigo; di Felice, Rosa; Ruini, Alice; Molinari, Elisa

2007-12-01

Pentacene adsorbed on the Cu(119) vicinal surface forms long-range ordered chain structures. Photoemission spectroscopy measurements and ab initio density functional theory simulations provide consistent evidences that pentacene molecular orbitals mix with the copper bands, giving rise to interaction states localized at the interface. Angular-resolved and polarization dependent photoemission spectroscopy shows that most of the pentacene derived intensity is strongly dichroic. The symmetry of the molecular states of the free pentacene molecules is reduced upon adsorption on Cu(119), as a consequence of the molecule-metal interaction. Theoretical results show a redistribution of the charge density in π molecular states close to the Fermi level, consistent with the photoemission intensities (density of states) and polarization dependence (orbital symmetry).

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.

PubMed

Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole

2018-03-21

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

The N2O activation by Rh5 clusters. A quantum chemistry study.

PubMed

Olvera-Neria, Oscar; Avilés, Roberto; Francisco-Rodríguez, Héctor; Bertin, Virineya; García-Cruz, Raúl; González-Torres, Julio César; Poulain, Enrique

2015-04-01

Nitrous oxide (N2O) is a by-product of exhaust pipe gases treatment produced by motor vehicles. Therefore, the N2O reduction to N2 is necessary to meet the actual environmental legislation. The N2O adsorption and dissociation assisted by the square-based pyramidal Rh5 cluster was investigated using the density functional theory and the zero-order regular approximation (ZORA). The Rh5 sextet ground state is the most active in N2O dissociation, though the quartet and octet states are also active because they are degenerate. The Rh5 cluster spontaneously activates the N2─O cleavage, and the reaction is highly exothermic ca. -75 kcal mol(-1). The N2─O breaking is obtained for the geometrical arrangement that maximizes the overlap and electron transfers between the N2O and Rh5 frontier orbitals. The Rh5 high activity is due to the Rh 3d orbitals are located between the N2O HOMO and LUMO orbitals, which makes possible the interactions between them. In particular, the O 2p states strongly interact with Rh 3d orbitals, which finally weaken the N2─O bond. The electron transfer is from the Rh5 HOMO orbital to the N2O antibonding orbital.

Spin-Orbital Superstructure in Strained Ferrimagnetic Perovskite Cobalt Oxide

NASA Astrophysics Data System (ADS)

Fujioka, J.; Yamasaki, Y.; Nakao, H.; Kumai, R.; Murakami, Y.; Nakamura, M.; Kawasaki, M.; Tokura, Y.

2013-07-01

We have investigated the Co-3d spin-orbital state in a thin film of perovskite LaCoO3 to clarify the origin of strain induced spontaneous magnetization (TC=94K) by means of x-ray diffraction, optical spectroscopy, and magnetization measurements. A lattice distortion with the propagation vector (1/4 -​​1/4 1/4) and an anomalous activation of optical phonons coupled to Co-3d orbital are observed below 126 K. Combined with the azimuthal angle analysis of superlattice reflection, we propose that the ordering of Co-3d orbital promoted by an epitaxial strain produces a unique ferrimagnetic structure.

Intial orbit determination results for Jason-1: towards a 1-cm orbit

NASA Technical Reports Server (NTRS)

Haines, B. J.; Haines, B.; Bertiger, W.; Desai, S.; Kuang, D.; Munson, T.; Reichert, A.; Young, L.; Willis, P.

2002-01-01

The U.S/France Jason-1 oceanographic mission is carrying state-of-the-art radiometric tracking systems (GPS and Doris) to support precise orbit determination (POD) requirements. The performance of the systems is strongly reflected in the early POD results. Results of both internal and external (e.g., satellite laser ranging) comparisons support that the 2.5 cm radial Rh4S requirement is being readily met, and provide reasons for optimism that 1 cm can be achieved. We discuss the POD strategy underlying these orbits, as well as the challenging issues that bear on the understanding and characterization of an orbit solution at the l-cm level. We also describe a system for producing science quality orbits in near real time in order to support emerging applications in operational oceanography.

Interband Transitions

NASA Astrophysics Data System (ADS)

Varma, Shikha

We have studied thin (1-7 monolayer) overlayers of Hg on Ag(100) and Cu(100) using angle-resolved photoemission and low energy electron diffraction. We have investigated the electronic states of well ordered, disordered and the liquid overlayers of mercury. We show that the electronic structure of the well ordered overlayers is very different than that of the disordered and the liquid overlayers. The well ordered overlayers of Hg on Ag(100) exhibit a new electronic state which is absent for the disordered overlayers of mercury as well as for gaseous mercury. We will argue that this new Hg state is a result of the interaction among the Hg-Hg atoms, when adsorbed on Ag(100). The strain among adlayer atoms also plays a crucial role in the development of the new electronic state. We have used the synchrotron radiation to study the partial cross-section and the branching ratio of the 5d electronic state of Hg. We have measured the partial cross-section and branching ratio of the well-ordered, disordered and liquid overlayers of mercury on Ag(100) and Cu(100). We have observed resonances in the photoemission intensities of the mercury 5d orbitals for thin films of mercury for incident photon energies near the 5p _{3/2}, 4f_{7/2 } and 4f_{5/2} thresholds. The results indicate that interband transitions from the 5p and 4f levels to the 5d orbitals can occur for a thin overlayer of mercury, as a result of final state 5f contributions, though such interband transitions are forbidden for the free isolated Hg atom. These resonances are attributed to the formation of a solid state band structure incorporating new itinerant mercury electronic state. These resonances are absent when the mercury film is disordered or melted. We have measured the branching ratio of the 5d orbital for thin mercury overlayers in the photon energy range between 26 to 105 eV. The branching ratios deviate from the nonrelativistic statistical value of 1.5, reaching values of 8.0. These results indicate the importance of long range crystallographic structure and the effect of many -electron interactions in a thin film of mercury. We have also studied the intra molecular excitations in Br_2 and I_2 molecules using electron energy loss studies. These excitations give the information about the electronic structure of the molecule. From these studies we have identified the separation between the occupied and unoccupied orbitals of adsorbed halogen molecules on Fe(100).

Real-time precise orbit determination of LEO satellites using a single-frequency GPS receiver: Preliminary results of Chinese SJ-9A satellite

NASA Astrophysics Data System (ADS)

Sun, Xiucong; Han, Chao; Chen, Pei

2017-10-01

Spaceborne Global Positioning System (GPS) receivers are widely used for orbit determination of low-Earth-orbiting (LEO) satellites. With the improvement of measurement accuracy, single-frequency receivers are recently considered for low-cost small satellite missions. In this paper, a Schmidt-Kalman filter which processes single-frequency GPS measurements and broadcast ephemerides is proposed for real-time precise orbit determination of LEO satellites. The C/A code and L1 phase are linearly combined to eliminate the first-order ionospheric effects. Systematic errors due to ionospheric delay residual, group delay variation, phase center variation, and broadcast ephemeris errors, are lumped together into a noise term, which is modeled as a first-order Gauss-Markov process. In order to reduce computational complexity, the colored noise is considered rather than estimated in the orbit determination process. This ensures that the covariance matrix accurately represents the distribution of estimation errors without increasing the dimension of the state vector. The orbit determination algorithm is tested with actual flight data from the single-frequency GPS receiver onboard China's small satellite Shi Jian-9A (SJ-9A). Preliminary results using a 7-h data arc on October 25, 2012 show that the Schmidt-Kalman filter performs better than the standard Kalman filter in terms of accuracy.

Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

NASA Astrophysics Data System (ADS)

Pogány, Peter; Kovács, Attila; Visscher, Lucas; Konings, Rudy J. M.

2016-12-01

A study of four representative actinide monocarbides, ThC, UC, PuC, and AmC, has been performed with relativistic quantum chemical calculations. The two applied methods were multireference complete active space second-order perturbation theory (CASPT2) including the Douglas-Kroll-Hess Hamiltonian with all-electron basis sets and density functional theory with the B3LYP exchange-correlation functional in conjunction with relativistic pseudopotentials. Beside the ground electronic states, the excited states up to 17 000 cm-1 have been determined. The molecular properties explored included the ground-state geometries, bonding properties, and the electronic absorption spectra. According to the occupation of the bonding orbitals, the calculated electronic states were classified into three groups, each leading to a characteristic bond distance range for the equilibrium geometry. The ground states of ThC, UC, and PuC have two doubly occupied π orbitals resulting in short bond distances between 1.8 and 2.0 Å, whereas the ground state of AmC has significant occupation of the antibonding orbitals, causing a bond distance of 2.15 Å.

Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2018-06-01

The vibrational spectral analysis of Serotonin and its dimer were carried out using the Fourier Transform Infrared (FTIR) and Raman techniques. The equilibrium geometrical parameters, harmonic vibrational wavenumbers, Frontier orbitals, Mulliken atomic charges, Natural Bond orbitals, first order hyperpolarizability and some optimized energy parameters were computed by density functional theory with 6-31G(d,p) basis set. The detailed analysis of the vibrational spectra have been carried out by computing Potential Energy Distribution (PED, %) with the help of Vibrational Energy Distribution Analysis (VEDA) program. The second order delocalization energies E(2) confirms the occurrence of intramolecular Charge Transfer (ICT) within the molecule. The computed wavenumbers of Serotonin monomer and dimer were found in good agreement with the experimental Raman and IR values.

Ultracold Atoms in a Square Lattice with Spin-Orbit Coupling: Charge Order, Superfluidity, and Topological Signatures

NASA Astrophysics Data System (ADS)

Rosenberg, Peter; Shi, Hao; Zhang, Shiwei

2017-12-01

We present an ab initio, numerically exact study of attractive fermions in square lattices with Rashba spin-orbit coupling. The ground state of this system is a supersolid, with coexisting charge and superfluid order. The superfluid is composed of both singlet and triplet pairs induced by spin-orbit coupling. We perform large-scale calculations using the auxiliary-field quantum Monte Carlo method to provide the first full, quantitative description of the charge, spin, and pairing properties of the system. In addition to characterizing the exotic physics, our results will serve as essential high-accuracy benchmarks for the intense theoretical and especially experimental efforts in ultracold atoms to realize and understand an expanding variety of quantum Hall and topological superconductor systems.

Nature of the insulating ground state of the 5d postperovskite CaIrO 3

DOE PAGES

Kim, Sun -Woo; Liu, Chen; Kim, Hyun -Jung; ...

2015-08-26

In this study, the insulating ground state of the 5d transition metal oxide CaIrO 3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation functionals, we reveal that the Ir t 2g states exhibit large splittings and one-dimensional electronic states along the c axis due to a tetragonal crystal field. Our hybrid DFT calculation adequately describes the antiferromagnetic (AFM) order along the c direction via a superexchange interaction between Ir 4+ spins. Furthermore, the spin-orbit coupling (SOC) hybridizes the t 2g states to open an insulating gap.more » These results indicate that CaIrO 3 can be represented as a spin-orbit Slater insulator, driven by the interplay between a long-range AFM order and the SOC. Such a Slater mechanism for the gap formation is also demonstrated by the DFT + dynamical mean field theory calculation, where the metal-insulator transition and the paramagnetic to AFM phase transition are concomitant with each other.« less

Q-plates as higher order polarization controllers for orbital angular momentum modes of fiber.

PubMed

Gregg, P; Mirhosseini, M; Rubano, A; Marrucci, L; Karimi, E; Boyd, R W; Ramachandran, S

2015-04-15

We demonstrate that a |q|=1/2 plate, in conjunction with appropriate polarization optics, can selectively and switchably excite all linear combinations of the first radial mode order |l|=1 orbital angular momentum (OAM) fiber modes. This enables full mapping of free-space polarization states onto fiber vector modes, including the radially (TM) and azimuthally polarized (TE) modes. The setup requires few optical components and can yield mode purities as high as ∼30  dB. Additionally, just as a conventional fiber polarization controller creates arbitrary elliptical polarization states to counteract fiber birefringence and yield desired polarizations at the output of a single-mode fiber, q-plates disentangle degenerate state mixing effects between fiber OAM states to yield pure states, even after long-length fiber propagation. We thus demonstrate the ability to switch dynamically, potentially at ∼GHz rates, between OAM modes, or create desired linear combinations of them. We envision applications in fiber-based lasers employing vector or OAM mode outputs, as well as communications networking schemes exploiting spatial modes for higher dimensional encoding.

Doping Evolution of Magnetic Order and Magnetic Excitations in (Sr1 -xLax)3Ir2O7

NASA Astrophysics Data System (ADS)

Lu, Xingye; McNally, D. E.; Moretti Sala, M.; Terzic, J.; Upton, M. H.; Casa, D.; Ingold, G.; Cao, G.; Schmitt, T.

2017-01-01

We use resonant elastic and inelastic x-ray scattering at the Ir-L3 edge to study the doping-dependent magnetic order, magnetic excitations, and spin-orbit excitons in the electron-doped bilayer iridate (Sr1 -xLax )3Ir2 O7 (0 ≤x ≤0.065 ). With increasing doping x , the three-dimensional long range antiferromagnetic order is gradually suppressed and evolves into a three-dimensional short range order across the insulator-to-metal transition from x =0 to 0.05, followed by a transition to two-dimensional short range order between x =0.05 and 0.065. Because of the interactions between the Jeff=1/2 pseudospins and the emergent itinerant electrons, magnetic excitations undergo damping, anisotropic softening, and gap collapse, accompanied by weakly doping-dependent spin-orbit excitons. Therefore, we conclude that electron doping suppresses the magnetic anisotropy and interlayer couplings and drives (Sr1 -xLax )3Ir2 O7 into a correlated metallic state with two-dimensional short range antiferromagnetic order. Strong antiferromagnetic fluctuations of the Jeff=1/2 moments persist deep in this correlated metallic state, with the magnon gap strongly suppressed.

Selected Gravity Models in Terms of the fit to the GOCE Kinematic Orbit in the Dynamic Orbit Determination Process

NASA Astrophysics Data System (ADS)

Bobojć, Andrzej; Drożyner, Andrzej; Rzepecka, Zofia

2017-04-01

The work includes the comparison of performance of selected geopotential models in the dynamic orbit estimation of the satellite of the Gravity Field and Steady-State Ocean Circulation Explorer (GOCE) mission. This was realized by fitting estimated orbital arcs to the official centimeter-accuracy GOCE kinematic orbit which is provided by the European Space Agency. The Cartesian coordinates of kinematic orbit were treated as observations in the orbit estimation. The initial satellite state vector components were corrected in an iterative process with respect to the J2000.0 inertial reference frame using the given geopotential model, the models describing the remaining gravitational perturbations and the solar radiation pressure. Taking the obtained solutions into account, the RMS values of orbital residuals were computed. These residuals result from the difference between the determined orbit and the reference one - the GOCE kinematic orbit. The performance of selected gravity models was also determined using various orbital arc lengths. Additionally, the RMS fit values were obtained for some gravity models truncated at given degree and order of spherical harmonic coefficients. The advantage of using the kinematic orbit is its independence from any a priori dynamical models. For the research such GOCE-independent gravity models as HUST-Grace2016s, ITU_GRACE16, ITSG-Grace2014s, ITSG-Grace2014k, GGM05S, Tongji-GRACE01, ULUX_CHAMP2013S, ITG-GRACE2010S, EIGEN-51C, EIGEN5S, EGM2008 and EGM96 were adopted.

Chiral charge and orbital order in 1T-TiSe2

NASA Astrophysics Data System (ADS)

van Wezel, Jasper

2012-02-01

Helical arrangements of spins are common among magnetic materials. The first material to harbor a corkscrew pattern of charge density on the other hand, was discovered only very recently [1,2]. The nature of the order parameter is of key relevance, since rotating a magnetic vector around any propagation vector trivially yields a helical pattern. In contrast, the purely scalar charge density cannot straightforwardly support a chiral state. Here we resolve this paradox by identifying the microscopic mechanism underlying the formation of the chiral charge density wave in 1T-TiSe2. It is shown that the emergence of chirality is accompanied by the simultaneous formation of orbital order [3] We show that this type of combined orbital and charge order may in fact be expected to be a generic property of a broad class of charge ordered materials and discuss the prerequisites for finding chiral charge order in other materials. [4pt] [1] J. Ishioka, Y. H. Liu, K. Shimatake, T. Kurosawa, K. Ichimura, Y. Toda, M. Oda and S. Tanda, Phys. Rev. Lett. 105, 176401 (2010). [2] J. van Wezel and P. B. Littlewood, Physics 3, 87 (2010). [3] J. van Wezel, arXiv:1106.1930v1 (2011).

Theory of the interplay between the superconductivity and the blocked antiferromagnetic order in A(y)Fe(2-x)Se2.

PubMed

Jiang, Hong-Min

2012-09-26

Based on an effective two-orbital tight-binding model, we examine the possible superconducting states in iron-vacancy-ordered A(y)Fe(2-x)Se(2). In the presence of ordered vacancies and blocked antiferromagnetic order, it is shown that the emergent SC pairing is the nodeless next-nearest-neighbor (NNN)-pairing due to the dominant antiferromagnetic (AFM) interaction between the inter-block NNN sites. In particular, we show that due to the ordered vacancies and the associated blocked AFM order, the interplay between the superconducting and AFM states results in three distinct states in the phase diagram as doping is varied. The divergent experimental observations can be accounted for by considering the different charge carrier concentrations in their respective compounds.

Mean-field study of correlation-induced antisymmetric spin-orbit coupling in a two-orbital honeycomb model

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

2018-05-01

We investigate a two-orbital Hubbard model on a honeycomb structure, with a special focus on the antisymmetric spin-orbit coupling (ASOC) induced by symmetry breaking in the electronic degrees of freedom. By investigating the ground-state phase diagram by the mean-field approximation in addition to the analysis in the strong correlation limit, we obtain a variety of symmetry-broken phases that induce different types of effective ASOCs by breaking of spatial inversion symmetry. We find several unusual properties emergent from the ASOCs, such as a linear magnetoelectric effect in a spin-orbital ordered phase at 1/4 filling and a spin splitting in the band structure in charge ordered phases at 1/4 and 1/2 fillings. We also show that a staggered potential on the honeycomb structure leads to another type of ASOC, which gives rise to a valley splitting in the band structure at 1/2 filling. We discuss the experimental relevance of our results to candidate materials including transition metal dichalcogenides and trichalcogenides.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Veiga, L. S. I.; Etter, M.; Glazyrin, K.

Here, we explore the response of Ir 5d orbitals to pressure in β-Li 2IrO 3, a hyperhoneycomb iridate in proximity to a Kitaev quantum spin-liquid (QSL) ground state. X-ray absorption spectroscopy reveals a reconstruction of the electronic ground state below 2 GPa, the same pressure range where x-ray magnetic circular dichroism shows an apparent collapse of magnetic order. The electronic reconstruction, which manifests a reduction in the effective spin-orbit interaction in 5d orbitals, pushes β-Li 2IrO 3 further away from the pure J eff = 1/2 limit. Although lattice symmetry is preserved across the electronic transition, x-ray diffraction shows amore » highly anisotropic compression of the hyperhoneycomb lattice which affects the balance of bond-directional Ir-Ir exchange interactions driven by spin-orbit coupling at Ir sites. An enhancement of symmetric anisotropic exchange over Kitaev and Heisenberg exchange interactions seen in theoretical calculations that use precisely this anisotropic Ir-Ir bond compression provides one possible route to the realization of a QSL state in this hyperhoneycomb iridate at high pressures.« less

Simple and complex chimera states in a nonlinearly coupled oscillatory medium

NASA Astrophysics Data System (ADS)

Bolotov, Maxim; Smirnov, Lev; Osipov, Grigory; Pikovsky, Arkady

2018-04-01

We consider chimera states in a one-dimensional medium of nonlinear nonlocally coupled phase oscillators. In terms of a local coarse-grained complex order parameter, the problem of finding stationary rotating nonhomogeneous solutions reduces to a third-order ordinary differential equation. This allows finding chimera-type and other inhomogeneous states as periodic orbits of this equation. Stability calculations reveal that only some of these states are stable. We demonstrate that an oscillatory instability leads to a breathing chimera, for which the synchronous domain splits into subdomains with different mean frequencies. Further development of instability leads to turbulent chimeras.

Spin-orbit driven magnetic insulating state with J eff=1/2 character in a 4d oxide

DOE PAGES

Calder, S.; Li, Ling; Okamoto, Satoshi; ...

2015-11-30

The unusual magnetic and electronic ground states of 5d iridates has been shown to be driven by intrinsically enhanced spin-orbit coupling (SOC). The influence of appreciable but reduced SOC in creating the manifested magnetic insulating states in 4d oxides is less clear, with one hurdle being the existence of such compounds. Here we present experimental and theoretical results on Sr 4RhO 6 that reveal SOC dominated behavior. Neutron measurements show the octahedra are both spatially separated and locally ideal, making the electronic ground state susceptible to alterations by SOC. Magnetic ordering is observed with a similar structure to an analogousmore » J eff=1/2 Mott iridate. We consider the underlying role of SOC in this rhodate with density functional theory and x-ray absorption spectroscopy and find a magnetic insulating ground state with J eff =1/2 character.The unusual magnetic and electronic ground states of 5d iridates have been shown to be driven by intrinsically enhanced spin-orbit coupling (SOC). The influence of appreciable but reduced SOC in creating the manifested magnetic insulating states in 4d oxides is less clear, with one hurdle being the existence of such compounds. Here, we present experimental and theoretical results on Sr 4RhO 6 that reveal SOC dominated behavior. Neutron measurements show the octahedra are both spatially separated and locally ideal, making the electronic ground state susceptible to alterations by SOC. Magnetic ordering is observed with a similar structure to an analogous J eff=1/2 Mott iridate. We consider the underlying role of SOC in this rhodate with density functional theory and x-ray absorption spectroscopy, and find a magnetic insulating ground state with J eff=12 character.« less

Color superfluidity of neutral ultracold fermions in the presence of color-flip and color-orbit fields

NASA Astrophysics Data System (ADS)

Kurkcuoglu, Doga Murat; Sá de Melo, C. A. R.

2018-02-01

We describe how color superfluidity is modified in the presence of color-flip and color-orbit fields in the context of ultracold atoms and discuss connections between this problem and that of color superconductivity in quantum chromodynamics. We study the case of s -wave contact interactions between different colors and we identify several superfluid phases, with five being nodal and one being fully gapped. When our system is described in a mixed-color basis, the superfluid order parameter tensor is characterized by six independent components with explicit momentum dependence induced by color-orbit coupling. The nodal superfluid phases are topological in nature and the low-temperature phase diagram of the color-flip field versus the interaction parameter exhibits a pentacritical point, where all five nodal color superfluid phases converge. These results are in sharp contrast to the case of zero color-flip and color-orbit fields, where the system has perfect U(3) symmetry and possesses a superfluid phase that is characterized by fully gapped quasiparticle excitations with a single complex order parameter with no momentum dependence and by inert unpaired fermions representing a nonsuperfluid component. In the latter case, just a crossover between a Bardeen-Cooper-Schrieffer and a Bose-Einstein-condensation superfluid occurs. Furthermore, we analyze the order parameter tensor in a total pseudospin basis, investigate its momentum dependence in the singlet, triplet, and quintet sectors, and compare the results with the simpler case of spin-1/2 fermions in the presence of spin-flip and spin-orbit fields, where only singlet and triplet channels arise. Finally, we analyze in detail spectroscopic properties of color superfluids in the presence of color-flip and color-orbit fields, such as the quasiparticle excitation spectrum, momentum distribution, and density of states to help characterize all the encountered topological quantum phases, which can be realized in fermionic isotopes of lithium, potassium, and ytterbium atoms with three internal states trapped.

Probing 5 f -state configurations in URu 2 Si 2 with U L III -edge resonant x-ray emission spectroscopy

DOE PAGES

Booth, Corwin H.; Medling, S. A.; Tobin, J. G.; ...

2016-07-15

Resonant x-ray emission spectroscopy (RXES) was employed at the U LIII absorption edge and the L α1 emission line to explore the 5f occupancy, nf, and the degree of 5f-orbital delocalization in the hidden-order compound URu 2Si 2. By comparing to suitable reference materials such as UF 4, UCd 11, and α-U, we conclude that the 5f orbital in URu 2Si 2 is at least partially delocalized with n f=2.87±0.08, and does not change with temperature down to 10 K within the estimated error. These results place further constraints on theoretical explanations of the hidden order, especially those requiring amore » localized f 2 ground state.« less

Single frequency GPS measurements in real-time artificial satellite orbit determination

NASA Astrophysics Data System (ADS)

Chiaradia, orbit determination A. P. M.; Kuga, H. K.; Prado, A. F. B. A.

2003-07-01

A simplified and compact algorithm with low computational cost providing an accuracy around tens of meters for artificial satellite orbit determination in real-time and on-board is developed in this work. The state estimation method is the extended Kalman filter. The Cowell's method is used to propagate the state vector, through a simple Runge-Kutta numerical integrator of fourth order with fixed step size. The modeled forces are due to the geopotential up to 50th order and degree of JGM-2 model. To time-update the state error covariance matrix, it is considered a simplified force model. In other words, in computing the state transition matrix, the effect of J 2 (Earth flattening) is analytically considered, which unloads dramatically the processing time. In the measurement model, the single frequency GPS pseudorange is used, considering the effects of the ionospheric delay, clock offsets of the GPS and user satellites, and relativistic effects. To validate this model, real live data are used from Topex/Poseidon satellite and the results are compared with the Topex/Poseidon Precision Orbit Ephemeris (POE) generated by NASA/JPL, for several test cases. It is concluded that this compact algorithm enables accuracies of tens of meters with such simplified force model, analytical approach for computing the transition matrix, and a cheap GPS receiver providing single frequency pseudorange measurements.

Short-Arc Analysis of Intersatellite Tracking Data in a Gravity Mapping Mission

NASA Technical Reports Server (NTRS)

Rowlands, David D.; Ray, Richard D.; Chinn, Douglas S.; Lemoine, Frank G.; Smith, David E. (Technical Monitor)

2001-01-01

A technique for the analysis of low-low intersatellite range-rate data in a gravity mapping mission is explored. The technique is based on standard tracking data analysis for orbit determination but uses a spherical coordinate representation of the 12 epoch state parameters describing the baseline between the two satellites. This representation of the state parameters is exploited to allow the intersatellite range-rate analysis to benefit from information provided by other tracking data types without large simultaneous multiple data type solutions. The technique appears especially valuable for estimating gravity from short arcs (e.g., less than 15 minutes) of data. Gravity recovery simulations which use short arcs are compared with those using arcs a day in length. For a high-inclination orbit, the short-arc analysis recovers low-order gravity coefficients remarkably well, although higher order terms, especially sectorial terms, are less accurate. Simulations suggest that either long or short arcs of GRACE data are likely to improve parts of the geopotential spectrum by orders of magnitude.

No evidence for orbital loop currents in charge-ordered YBa2Cu3O6 +x from polarized neutron diffraction

NASA Astrophysics Data System (ADS)

Croft, T. P.; Blackburn, E.; Kulda, J.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Hayden, S. M.

2017-12-01

It has been proposed that the pseudogap state of underdoped cuprate superconductors may be due to a transition to a phase which has circulating currents within each unit cell. Here, we use polarized neutron diffraction to search for the corresponding orbital moments in two samples of underdoped YBa2Cu3O6 +x with doping levels p =0.104 and 0.123. In contrast to some other reports using polarized neutrons, but in agreement with nuclear magnetic resonance and muon spin rotation measurements, we find no evidence for the appearance of magnetic order below 300 K. Thus, our experiment suggests that such order is not an intrinsic property of high-quality cuprate superconductor single crystals. Our results provide an upper bound for a possible orbital loop moment which depends on the pattern of currents within the unit cell. For example, for the CC-θI I pattern proposed by Varma, we find that the ordered moment per current loop is less than 0.013 μB for p =0.104 .

High-Tc superconductivity near the anion height instability in Fe-based superconductors: analysis of LaFeAsO(1-x)H(x).

PubMed

Onari, Seiichiro; Yamakawa, Youichi; Kontani, Hiroshi

2014-05-09

The isostructural transition in the tetragonal phase with a sizable change in the anion height, is realized in heavily H-doped LaFeAsO and (La,P) codoped CaFe2As2. In these compounds, the superconductivity with higher Tc (40-50 K) is realized near the isostructural transition. To find the origin of the anion-height instability and the role in realizing the higher-Tc state, we develop the orbital-spin fluctuation theory by including the vertex correction. We analyze LaFeAsO(1-x)H(x) and find that the non-nematic orbital fluctuations, which induce the anion-height instability, are automatically obtained at x∼0.5, in addition to the conventional nematic orbital fluctuations at x∼0. The non-nematic orbital order triggers the isostructural transition, and its fluctuation would be a key ingredient to realize higher-Tc superconductivity of order 50 K.

Uniaxial strain control of spin-polarization in multicomponent nematic order of BaFe 2As 2

DOE PAGES

Kissikov, T.; Sarkar, R.; Lawson, M.; ...

2018-03-13

The iron-based high temperature superconductors exhibit a rich phase diagram reflecting a complex interplay between spin, lattice, and orbital degrees of freedom. The nematic state observed in these compounds epitomizes this complexity, by entangling a real-space anisotropy in the spin fluctuation spectrum with ferro-orbital order and an orthorhombic lattice distortion. A subtle and less-explored facet of the interplay between these degrees of freedom arises from the sizable spin-orbit coupling present in these systems, which translates anisotropies in real space into anisotropies in spin space. We present nuclear magnetic resonance studies, which reveal that the magnetic fluctuation spectrum in the paramagneticmore » phase of BaFe 2As 2 acquires an anisotropic response in spin-space upon application of a tetragonal symmetry-breaking strain field. Lastly, our results unveil an internal spin structure of the nematic order parameter, indicating that electronic nematic materials may offer a route to magneto-mechanical control.« less

Tidal evolution of close binary asteroid systems

NASA Astrophysics Data System (ADS)

Taylor, Patrick A.; Margot, Jean-Luc

2010-12-01

We provide a generalized discussion of tidal evolution to arbitrary order in the expansion of the gravitational potential between two spherical bodies of any mass ratio. To accurately reproduce the tidal evolution of a system at separations less than 5 times the radius of the larger primary component, the tidal potential due to the presence of a smaller secondary component is expanded in terms of Legendre polynomials to arbitrary order rather than truncated at leading order as is typically done in studies of well-separated system like the Earth and Moon. The equations of tidal evolution including tidal torques, the changes in spin rates of the components, and the change in semimajor axis (orbital separation) are then derived for binary asteroid systems with circular and equatorial mutual orbits. Accounting for higher-order terms in the tidal potential serves to speed up the tidal evolution of the system leading to underestimates in the time rates of change of the spin rates, semimajor axis, and mean motion in the mutual orbit if such corrections are ignored. Special attention is given to the effect of close orbits on the calculation of material properties of the components, in terms of the rigidity and tidal dissipation function, based on the tidal evolution of the system. It is found that accurate determinations of the physical parameters of the system, e.g., densities, sizes, and current separation, are typically more important than accounting for higher-order terms in the potential when calculating material properties. In the scope of the long-term tidal evolution of the semimajor axis and the component spin rates, correcting for close orbits is a small effect, but for an instantaneous rate of change in spin rate, semimajor axis, or mean motion, the close-orbit correction can be on the order of tens of percent. This work has possible implications for the determination of the Roche limit and for spin-state alteration during close flybys.

Neutron and X-ray studies in suppressing orbital order in FeV2 O4 with Cr doping

NASA Astrophysics Data System (ADS)

Reig-I-Plessis, Dalmau; Wen, Zhangsu; Thaler, Alexander; Garlea, Vasile O.; Zhou, Haidong; Ruff, Jacob; MacDougall, Gregory

2015-03-01

FeV2O4 is a spinel compound with an orbitally active V3+ cation on a frustrated pyrochlore sublattice and Jahn-Teller active Fe3+ on a diamond sublattice. Previous studies show that this material has three structural and two magnetic transitions, and that orbital order leads to coupling between the spin and lattice degrees-of-freedom. The opposite end of the doping series is the multiferroic, FeCr2O4, which has spin, but no orbital degree of freedom on the Cr3+ and only two structural transitions. Although both materials show a higher temperature collinear ferrimagnetic state and a non-collinear phase at lower temperature, the physics must be different since the canting transition in FeV2O4 is associated with the orbital order at the lowest structural transition. In this talk, I will present the results of synchrotron X-ray and neutron powder diffraction studies of the structural and magnetic transitions in the doping series FeV2-xCrxO4. Specifically, I will comment on the doping-temperature phase diagram we extract from these measurements, and the region of co-existence between distinct non-collinear spin orders which exist at finite doping. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-FG02-07ER46453.

Orbital occupancy evolution across spin- and charge-ordering transitions in YBaFe2O5

NASA Astrophysics Data System (ADS)

Lindén, J.; Lindroos, F.; Karen, P.

2017-08-01

Thermal evolution of the Fe2+-Fe3+ valence mixing in YBaFe2O5 is investigated using Mössbauer spectroscopy. In this high-spin double-cell perovskite, the d6 and d5 Fe states differ by the single minority-spin electron which then controls all the spin- and charge-ordering transitions. Orbital occupancies can be extracted from the spectra in terms of the dxz , dz2 and either dx2-y2 (Main Article) or dxy (Supplement) populations of this electron upon conserving its angular momentum. At low temperatures, the minority-spin electrons fill up the ordered dxz orbitals of Fe2+, in agreement with the considerable orthorhombic distortion of the structure. Heating through the Verwey transition supplies 93% of the mixing entropy, at which point the predominantly mixing electron occupies mainly the dx2-y2 /dxy orbitals weakly bonding the two Fe atoms that face each other across the bases of their coordination pyramids. This might stabilize a weak coulombic checkerboard order suggested by McQueeney et alii in Phys. Rev. B 87(2013)045127. When the remaining 7% of entropy is supplied at a subsequent transition, the mixing electron couples the two Fe atoms predominantly via their dz2 orbitals. The valence mixing concerns more than 95% of the Fe atoms present in the crystalline solid; the rest is semi-quantitatively interpreted as domain walls and antiphase boundaries formed upon cooling through the Néel and Verwey-transition temperatures, respectively.

Ferro and antiferro orbital ordering in Fe{sub 0.5}Mn{sub 0.5}V{sub 2}O{sub 4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dey, Dibyendu, E-mail: dibyendu@phy.iitkgp.ernet.in; Taraphder, A.; Maitra, T.

2016-05-23

Using density functional theory calculations, we have investigated the orbital ordering in Fe{sub 0.5}Mn{sub 0.5}V{sub 2}O{sub 4} where Fe and V sites are orbitally active. Our first principles study within GGA+U and GGA+U+SO shows ferro-orbital ordering of d{sub x2−y2} orbital at all Fe sites, whereas A-type antiferro-orbital ordering at V sites where one 3d electron occupies d{sub xy} orbital at every V site and another electron occupies either 1/√2 (d{sub xz} + d{sub yz}) or 1/√2 (d{sub xz} - d{sub yz}) orbital alternatively along c axis. Insulating nature and the orbital ordering of this compound are found to be correlationmore » driven while the effect of spin-orbit interaction on orbital ordering is not significant.« less

Lunar orbiting microwave beam power system

NASA Technical Reports Server (NTRS)

Fay, Edgar H.; Cull, Ronald C.

1990-01-01

A microwave beam power system using lunar orbiting solar powered satellite(s) and surface rectenna(s) was investigated as a possible energy source for the Moon's surface. The concept has the potential of reduced system mass by placing the power source in orbit. This can greatly reduce and/or eliminate the 14 day energy storage requirement of a lunar surface solar system. Also propellants required to de-orbit to the surface are greatly reduced. To determine the practicality of the concept and the most important factors, a zero-th order feasibility analysis was performed. Three different operational scenarios employing state of the art technology and forecasts for two different sets of advanced technologies were investigated. To reduce the complexity of the problem, satellite(s) were assumed in circular equatorial orbits around the Moon, supplying continuous power to a single equatorial base through a fixed horizontal rectenna on the surface. State of the art technology yielded specific masses greater than 2500 kg/kw, well above projections for surface systems. Using advanced technologies the specific masses are on the order of 100 kg/kw which is within the range of projections for surface nuclear (20 kg/kw) and solar systems (500 kg/kw). Further studies examining optimization of the scenarios, other technologies such as lasers transmitters and nuclear sources, and operational issues such as logistics, maintenance and support are being carried out to support the Space Exploration Initiative (SEI) to the Moon and Mars.

Overcoming the sign problem at finite temperature: Quantum tensor network for the orbital eg model on an infinite square lattice

NASA Astrophysics Data System (ADS)

Czarnik, Piotr; Dziarmaga, Jacek; Oleś, Andrzej M.

2017-07-01

The variational tensor network renormalization approach to two-dimensional (2D) quantum systems at finite temperature is applied to a model suffering the notorious quantum Monte Carlo sign problem—the orbital eg model with spatially highly anisotropic orbital interactions. Coarse graining of the tensor network along the inverse temperature β yields a numerically tractable 2D tensor network representing the Gibbs state. Its bond dimension D —limiting the amount of entanglement—is a natural refinement parameter. Increasing D we obtain a converged order parameter and its linear susceptibility close to the critical point. They confirm the existence of finite order parameter below the critical temperature Tc, provide a numerically exact estimate of Tc, and give the critical exponents within 1 % of the 2D Ising universality class.

The puzzling orbital period evolution of the LMXB AX J1745.6-2901

NASA Astrophysics Data System (ADS)

Ponti, G.; De, K.; Munoz-Darias, T.; Stella, L.; Nandra, K.

2017-10-01

The discovery of gravitational waves through mergers of binary black holes raises the question of how such compact systems form, renewing issues related to the orbital evolution of binary systems. Eclipsing X-ray binaries are excellent tools to constrain the orbital period evolution and how the system loses angular momentum. I will present an X-ray eclipse timing analysis (spanning an interval of more than 20 yr) of one of such objects, AX J1745.6-2901. Its orbital period is decreasing at a rate Pdotorb=-4.03+-0.32 e-11 s s-1, at least one order of magnitude larger than expected from conservative mass transfer and angular momentum losses due to gravitational waves and magnetic braking, and it might result from either non-conservative mass transfer or magnetic activity changing the quadrupole moment of the companion star. I will also show that imprinted on the long-term evolution of the orbit, there are highly significant eclipse leads delays of 10-30 s, characterized by a clear state dependence in which, on average, eclipses occur earlier during the hard state. Finally, I will discuss whether accretion disc winds might have an impact onto the orbital evolution.

Dy-V magnetic interaction and local structure bias on the complex spin and orbital ordering in Dy₁₋ xTb xVO₃ (x=0 and 0.2)

DOE PAGES

Yan, J.-Q.; Cao, H. B.; McGuire, M. A.; ...

2013-06-10

The spin and orbital ordering in Dy₁₋ xTb xVO₃ (x=0 and 0.2) was studied by measuring x-ray powder diffraction, magnetization, specific heat, and neutron single-crystal diffraction. The results show that G-OO/C-AF and C-OO/G-AF phases coexist in Dy 0.8Tb 0.20VO 3 in the temperature range 2–60 K, and the volume fraction of each phase is temperature and field dependent. The ordering of Dy moments at T* = 12 K induces a transition from G-OO/C-AF to a C-OO/G-AF phase. Magnetic fields suppress the long-range order of Dy moments and thus the C-OO/G-AF phase below T*. The polarized moments induced at the Dymore » sublattice by external magnetic fields couple to the V 3d moments, and this coupling favors the G-OO/C-AF state. Also discussed is the effect of the Dy-V magnetic interaction and local structure distortion on the spin and orbital ordering in Dy₁₋ xTb xVO₃.« less

Hamiltonian modelling of relative motion.

PubMed

Kasdin, N Jeremy; Gurfil, Pini

2004-05-01

This paper presents a Hamiltonian approach to modelling relative spacecraft motion based on derivation of canonical coordinates for the relative state-space dynamics. The Hamiltonian formulation facilitates the modelling of high-order terms and orbital perturbations while allowing us to obtain closed-form solutions to the relative motion problem. First, the Hamiltonian is partitioned into a linear term and a high-order term. The Hamilton-Jacobi equations are solved for the linear part by separation, and new constants for the relative motions are obtained, they are called epicyclic elements. The influence of higher order terms and perturbations, such as the oblateness of the Earth, are incorporated into the analysis by a variation of parameters procedure. Closed-form solutions for J(2-) and J(4-)invariant orbits and for periodic high-order unperturbed relative motion, in terms of the relative motion elements only, are obtained.

Controlling entangled spin-orbit coupling of 5 d states with interfacial heterostructure engineering

DOE PAGES

Kim, J. -W.; Choi, Y.; Chun, S. H.; ...

2018-03-26

Here, the combination of strong electron correlations in 3d transition metal oxides and spin-orbit interactions in the 5d counterpart can give rise to exotic electronic and magnetic properties. Here, the nature of emerging phenomena at the interface between SrIrO 3 (SIO) and La 2/3Sr 1/3MnO 3 (LSMO) is presented. Nominally, SIO with strong spin-orbit interaction is metallic and nonmagnetic on the verge of a metal-insulator transition, whereas LSMO is metallic and ferromagnetic with itinerant character and high spin polarization. In the 1:1 LSMO/SIO superlattice, we observe ferromagnetic Mn moments with an insulating behavior, accompanied by antiferromagnetic ordering in SIO. Element-resolvedmore » x-ray magnetic circular dichroism proves that there is a weak net ferromagnetic Ir moment aligned antiparallel to the Mn counterpart. The branching ratio shows the formation of molecular-orbitals between the Mn and Ir layers modifying the Ir 5d electronic configuration through the mixture of t 2g and e g states, resulting in a deviation from J eff = ½. This result demonstrates a pathway to manipulate the spin-orbit entanglement in 5d states with 2-dimensional 3d spin-polarized electrons through heterostructure design.« less

Controlling entangled spin-orbit coupling of 5 d states with interfacial heterostructure engineering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, J. -W.; Choi, Y.; Chun, S. H.

Here, the combination of strong electron correlations in 3d transition metal oxides and spin-orbit interactions in the 5d counterpart can give rise to exotic electronic and magnetic properties. Here, the nature of emerging phenomena at the interface between SrIrO 3 (SIO) and La 2/3Sr 1/3MnO 3 (LSMO) is presented. Nominally, SIO with strong spin-orbit interaction is metallic and nonmagnetic on the verge of a metal-insulator transition, whereas LSMO is metallic and ferromagnetic with itinerant character and high spin polarization. In the 1:1 LSMO/SIO superlattice, we observe ferromagnetic Mn moments with an insulating behavior, accompanied by antiferromagnetic ordering in SIO. Element-resolvedmore » x-ray magnetic circular dichroism proves that there is a weak net ferromagnetic Ir moment aligned antiparallel to the Mn counterpart. The branching ratio shows the formation of molecular-orbitals between the Mn and Ir layers modifying the Ir 5d electronic configuration through the mixture of t 2g and e g states, resulting in a deviation from J eff = ½. This result demonstrates a pathway to manipulate the spin-orbit entanglement in 5d states with 2-dimensional 3d spin-polarized electrons through heterostructure design.« less

Controlling entangled spin-orbit coupling of 5 d states with interfacial heterostructure engineering

NASA Astrophysics Data System (ADS)

Kim, J.-W.; Choi, Y.; Chun, S. H.; Haskel, D.; Yi, D.; Ramesh, R.; Liu, J.; Ryan, P. J.

2018-03-01

The combination of strong electron correlations in 3 d transition-metal oxides and spin-orbit interactions in the 5 d counterpart can give rise to exotic electronic and magnetic properties. Here, the nature of emerging phenomena at the interface between SrIr O3 (SIO) and L a2 /3S r1 /3Mn O3 (LSMO) is presented. Nominally, SIO with strong spin-orbit interaction is metallic and nonmagnetic on the verge of a metal-insulator transition, whereas LSMO is metallic and ferromagnetic with itinerant character and high spin polarization. In the 1:1 LSMO/SIO superlattice, we observe ferromagnetic Mn moments with an insulating behavior, accompanied by antiferromagnetic ordering in SIO. Element-resolved x-ray magnetic circular dichroism proves that there is a weak net ferromagnetic Ir moment aligned antiparallel to the Mn counterpart. The branching ratio shows the formation of molecular orbitals between the Mn and Ir layers modifying the Ir 5 d electronic configuration through the mixture of t2 g and eg states, resulting in a deviation from Jeff=1 /2 . This result demonstrates a pathway to manipulate the spin-orbit entanglement in 5 d states with two-dimensional 3 d spin-polarized electrons through heterostructure design.

Absence of Dirac states in BaZnBi 2 induced by spin-orbit coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, Weijun; Wang, Aifeng; Graf, D.

We report magnetotransport properties of BaZnBi 2 single crystals. Whereas electronic structure features Dirac states, such states are removed from the Fermi level by spin-orbit coupling (SOC) and consequently electronic transport is dominated by the small hole and electron pockets. Our results are consistent with not only three-dimensional, but also with quasi-two-dimensional portions of the Fermi surface. The SOC-induced gap in Dirac states is much larger when compared to isostructural SrMnBi 2. This suggests that not only long-range magnetic order, but also mass of the alkaline-earth atoms A in ABX 2 ( A = alkaline-earth, B = transition-metal, and Xmore » = Bi/Sb) are important for the presence of low-energy states obeying the relativistic Dirac equation at the Fermi surface.« less

Absence of Dirac states in BaZnBi 2 induced by spin-orbit coupling

DOE PAGES

Ren, Weijun; Wang, Aifeng; Graf, D.; ...

2018-01-22

We report magnetotransport properties of BaZnBi 2 single crystals. Whereas electronic structure features Dirac states, such states are removed from the Fermi level by spin-orbit coupling (SOC) and consequently electronic transport is dominated by the small hole and electron pockets. Our results are consistent with not only three-dimensional, but also with quasi-two-dimensional portions of the Fermi surface. The SOC-induced gap in Dirac states is much larger when compared to isostructural SrMnBi 2. This suggests that not only long-range magnetic order, but also mass of the alkaline-earth atoms A in ABX 2 ( A = alkaline-earth, B = transition-metal, and Xmore » = Bi/Sb) are important for the presence of low-energy states obeying the relativistic Dirac equation at the Fermi surface.« less

Tipping the magnetic instability in paramagnetic S r 3 R u 2 O 7 by Fe impurities [Tipping the magnetic instability in paramagnetic S r 3 R u 2 O 7 by modest Fe substitution

DOE PAGES

Zhu, M.; Wang, Y.; Li, P. G.; ...

2017-05-19

We report the magnetic and electronic properties of the bilayer ruthenate Sr 3Ru 2O 7 upon Fe substitution for Ru. We find that Sr 3(Ru 1-xFe x) 2O 7 shows spin-glass-like phase below 4 K for x = 0.01 and commensurate E-type antiferromagnetically ordered insulating ground state characterized by the propagation vector q c = (0.25 0.25 0) for x ≥ 0.03, in contrast to the paramagnetic metallic state in the parent compound with strong spin fluctuations occurring at wave vectors q = (0.09 0 0) and (0.25 0 0). The observed antiferromagnetic ordering is quasitwo-dimensional with very short correlationmore » length along the c axis, a feature similar to the Mndoped Sr 3Ru 2O 7. Lastly, our results suggest that this ordered ground state is associated with the intrinsic magnetic instability in the pristine compound, which can be readily tipped by the local magnetic coupling between the 3d orbitals of the magnetic dopants and Ru 4d orbitals.« less

Tipping the magnetic instability in paramagnetic S r 3 R u 2 O 7 by Fe impurities [Tipping the magnetic instability in paramagnetic S r 3 R u 2 O 7 by modest Fe substitution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, M.; Wang, Y.; Li, P. G.

We report the magnetic and electronic properties of the bilayer ruthenate Sr 3Ru 2O 7 upon Fe substitution for Ru. We find that Sr 3(Ru 1-xFe x) 2O 7 shows spin-glass-like phase below 4 K for x = 0.01 and commensurate E-type antiferromagnetically ordered insulating ground state characterized by the propagation vector q c = (0.25 0.25 0) for x ≥ 0.03, in contrast to the paramagnetic metallic state in the parent compound with strong spin fluctuations occurring at wave vectors q = (0.09 0 0) and (0.25 0 0). The observed antiferromagnetic ordering is quasitwo-dimensional with very short correlationmore » length along the c axis, a feature similar to the Mndoped Sr 3Ru 2O 7. Lastly, our results suggest that this ordered ground state is associated with the intrinsic magnetic instability in the pristine compound, which can be readily tipped by the local magnetic coupling between the 3d orbitals of the magnetic dopants and Ru 4d orbitals.« less

Design of Spacecraft Missions to Remove Multiple Orbital Debris Objects

NASA Technical Reports Server (NTRS)

Barbee, Brent W.; Alfano, Salvatore; Pinon, Elfego; Gold, Kenn; Gaylor, David

2012-01-01

The amount of hazardous debris in Earth orbit has been increasing, posing an evergreater danger to space assets and human missions. In January of 2007, a Chinese ASAT test produced approximately 2600 pieces of orbital debris. In February of 2009, Iridium 33 collided with an inactive Russian satellite, yielding approximately 1300 pieces of debris. These recent disastrous events and the sheer size of the Earth orbiting population make clear the necessity of removing orbital debris. In fact, experts from both NASA and ESA have stated that 10 to 20 pieces of orbital debris need to be removed per year to stabilize the orbital debris environment. However, no spacecraft trajectories have yet been designed for removing multiple debris objects and the size of the debris population makes the design of such trajectories a daunting task. Designing an efficient spacecraft trajectory to rendezvous with each of a large number of orbital debris pieces is akin to the famous Traveling Salesman problem, an NP-complete combinatorial optimization problem in which a number of cities are to be visited in turn. The goal is to choose the order in which the cities are visited so as to minimize the total path distance traveled. In the case of orbital debris, the pieces of debris to be visited must be selected and ordered such that spacecraft propellant consumption is minimized or at least kept low enough to be feasible. Emergent Space Technologies, Inc. has developed specialized algorithms for designing efficient tour missions for near-Earth asteroids that may be applied to the design of efficient spacecraft missions capable of visiting large numbers of orbital debris pieces. The first step is to identify a list of high priority debris targets using the Analytical Graphics, Inc. SOCRATES website and then obtain their state information from Celestrak. The tour trajectory design algorithms will then be used to determine the itinerary of objects and v requirements. These results will shed light on how many debris pieces can be visited for various amounts of propellant, which launch vehicles can accommodate such missions, and how much margin is available for debris removal system payloads.

Spin-Orbital Excitation Continuum and Anomalous Electron-Phonon Interaction in the Mott Insulator LaTiO3

NASA Astrophysics Data System (ADS)

Ulrich, C.; Khaliullin, G.; Guennou, M.; Roth, H.; Lorenz, T.; Keimer, B.

2015-10-01

Raman scattering experiments on stoichiometric, Mott-insulating LaTiO3 over a wide range of excitation energies reveal a broad electronic continuum which is featureless in the paramagnetic state, but develops a gap of ˜800 cm-1 upon cooling below the Néel temperature TN=146 K . In the antiferromagnetic state, the spectral weight below the gap is transferred to well-defined spectral features due to spin and orbital excitations. Low-energy phonons exhibit pronounced Fano anomalies indicative of strong interaction with the electron system for T >TN , but become sharp and symmetric for T

Room temperature optical anisotropy of a LaMnO 3 thin-film induced by ultra-short pulse laser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Munkhbaatar, Purevdorj; Marton, Zsolt; Tsermaa, Bataarchuluun

Ultra-short laser pulse induced optical anisotropy of LaMnO 3 thin films grown on SrTiO 3 substrates were observed by irradiation with a femto-second laser pulse with the fluence of less than 0.1 mJ/cm 2 at room temperature. The transmittance and reflectance showed different intensities for different polarization states of the probe pulse after pump pulse irradiation. The theoretical optical transmittance and re ectance that assumed an orbital ordering of the 3d eg electrons in Mn 3+ ions resulted in an anisotropic time dependent changes similar to those obtained from the experimental results, suggesting that the photo-induced optical anisotropy of LaMnOmore » 3 is a result of photo-induced symmetry breaking of the orbital ordering for an optically excited state.« less

Structure, strain, and the ground state of the LaTiO3/LaAlO3 superlattice

NASA Astrophysics Data System (ADS)

Lee, Alex Taekyung; Han, Myung Joon

2014-03-01

The first-principles density functional theory calculations have been performed to understand LaTiO3/LaAlO3 superlattice. By taking into account of the structural distortions, U dependence, and the exchange correlation functional dependence, we show that the ferromagnetic spin and antiferro-orbital ordering is stabilized in the wide range of strains, which is notably different from the previous reports on the titanate systems. The ground-state spin and orbital configurations critically depend on the structural properties. Our results suggest a possible strain control of the magnetic property in transition-metal oxide heterostructures.

A Numerical-Analytical Approach Based on Canonical Transformations for Computing Optimal Low-Thrust Transfers

NASA Astrophysics Data System (ADS)

da Silva Fernandes, S.; das Chagas Carvalho, F.; Bateli Romão, J. V.

2018-04-01

A numerical-analytical procedure based on infinitesimal canonical transformations is developed for computing optimal time-fixed low-thrust limited power transfers (no rendezvous) between coplanar orbits with small eccentricities in an inverse-square force field. The optimization problem is formulated as a Mayer problem with a set of non-singular orbital elements as state variables. Second order terms in eccentricity are considered in the development of the maximum Hamiltonian describing the optimal trajectories. The two-point boundary value problem of going from an initial orbit to a final orbit is solved by means of a two-stage Newton-Raphson algorithm which uses an infinitesimal canonical transformation. Numerical results are presented for some transfers between circular orbits with moderate radius ratio, including a preliminary analysis of Earth-Mars and Earth-Venus missions.

Pressure-tuning of bond-directional exchange interactions and magnetic frustration in hyperhoneycomb iridate β-Li 2IrO 3

DOE PAGES

Veiga, L. S. I.; Etter, M.; Glazyrin, K.; ...

2017-10-10

Here, we explore the response of Ir 5d orbitals to pressure in β-Li 2IrO 3, a hyperhoneycomb iridate in proximity to a Kitaev quantum spin-liquid (QSL) ground state. X-ray absorption spectroscopy reveals a reconstruction of the electronic ground state below 2 GPa, the same pressure range where x-ray magnetic circular dichroism shows an apparent collapse of magnetic order. The electronic reconstruction, which manifests a reduction in the effective spin-orbit interaction in 5d orbitals, pushes β-Li 2IrO 3 further away from the pure J eff = 1/2 limit. Although lattice symmetry is preserved across the electronic transition, x-ray diffraction shows amore » highly anisotropic compression of the hyperhoneycomb lattice which affects the balance of bond-directional Ir-Ir exchange interactions driven by spin-orbit coupling at Ir sites. An enhancement of symmetric anisotropic exchange over Kitaev and Heisenberg exchange interactions seen in theoretical calculations that use precisely this anisotropic Ir-Ir bond compression provides one possible route to the realization of a QSL state in this hyperhoneycomb iridate at high pressures.« less

Pressure tuning of bond-directional exchange interactions and magnetic frustration in the hyperhoneycomb iridate β -Li2IrO3

NASA Astrophysics Data System (ADS)

Veiga, L. S. I.; Etter, M.; Glazyrin, K.; Sun, F.; Escanhoela, C. A.; Fabbris, G.; Mardegan, J. R. L.; Malavi, P. S.; Deng, Y.; Stavropoulos, P. P.; Kee, H.-Y.; Yang, W. G.; van Veenendaal, M.; Schilling, J. S.; Takayama, T.; Takagi, H.; Haskel, D.

2017-10-01

We explore the response of Ir 5 d orbitals to pressure in β -Li2IrO3 , a hyperhoneycomb iridate in proximity to a Kitaev quantum spin-liquid (QSL) ground state. X-ray absorption spectroscopy reveals a reconstruction of the electronic ground state below 2 GPa, the same pressure range where x-ray magnetic circular dichroism shows an apparent collapse of magnetic order. The electronic reconstruction, which manifests a reduction in the effective spin-orbit interaction in 5 d orbitals, pushes β -Li2IrO3 further away from the pure Jeff=1 /2 limit. Although lattice symmetry is preserved across the electronic transition, x-ray diffraction shows a highly anisotropic compression of the hyperhoneycomb lattice which affects the balance of bond-directional Ir-Ir exchange interactions driven by spin-orbit coupling at Ir sites. An enhancement of symmetric anisotropic exchange over Kitaev and Heisenberg exchange interactions seen in theoretical calculations that use precisely this anisotropic Ir-Ir bond compression provides one possible route to the realization of a QSL state in this hyperhoneycomb iridate at high pressures.

Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3

NASA Astrophysics Data System (ADS)

Mondal, Padmabati; Opalka, Daniel; Poluyanov, Leonid V.; Domcke, Wolfgang

2012-02-01

Multiconfiguration ab initio methods have been employed to study the effects of Jahn-Teller (JT) and spin-orbit (SO) coupling in the transition-metal trifluorides TiF3, CrF3, and NiF3, which possess spatially doubly degenerate excited states (ME) of even spin multiplicities (M = 2 or 4). The ground states of TiF3, CrF3, and NiF3 are nondegenerate and exhibit minima of D3h symmetry. Potential-energy surfaces of spatially degenerate excited states have been calculated using the state-averaged complete-active-space self-consistent-field method. SO coupling is described by the matrix elements of the Breit-Pauli operator. Linear and higher order JT coupling constants for the JT-active bending and stretching modes as well as SO-coupling constants have been determined. Vibronic spectra of JT-active excited electronic states have been calculated, using JT Hamiltonians for trigonal systems with inclusion of SO coupling. The effect of higher order (up to sixth order) JT couplings on the vibronic spectra has been investigated for selected electronic states and vibrational modes with particularly strong JT couplings. While the weak SO couplings in TiF3 and CrF3 are almost completely quenched by the strong JT couplings, the stronger SO coupling in NiF3 is only partially quenched by JT coupling.

Controversial electronic structures and energies of Fe{sub 2}, Fe{sub 2}{sup +}, and Fe{sub 2}{sup −} resolved by RASPT2 calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoyer, Chad E.; Manni, Giovanni Li; Truhlar, Donald G., E-mail: truhlar@umn.edu, E-mail: gagliard@umn.edu

2014-11-28

The diatomic molecule Fe{sub 2} was investigated using restricted active space second-order perturbation theory (RASPT2). This molecule is very challenging to study computationally because predictions about the ground state and excited states depend sensitively on the choice of the quantum chemical method. For Fe{sub 2} we show that one needs to go beyond a full-valence active space in order to achieve even qualitative agreement with experiment for the dissociation energy, and we also obtain a smooth ground-state potential curve. In addition we report the first multireference study of Fe{sub 2}{sup +}, for which we predict an {sup 8}Σ{sub u}{sup −}more » ground state, which was not predicted by previous computational studies. By using an active space large enough to remove the most serious deficiencies of previous theoretical work and by explicitly investigating the interpretations of previous experimental results, this study elucidates previous difficulties and provides – for the first time – a qualitatively correct treatment of Fe{sub 2}, Fe{sub 2}{sup +}, and Fe{sub 2}{sup −}. Moreover, this study represents a record in terms of the number or active electrons and active orbitals in the active space, namely 16 electrons in 28 orbitals. Conventional CASPT2 calculations can be performed with at most 16 electrons in 16 orbitals. We were able to overcome this limit by using the RASPT2 formalism.« less

Ab initio model potential calculations on the electronic spectrum of Ni2 + -doped MgO including correlation, spin-orbit and embedding effects

NASA Astrophysics Data System (ADS)

Llusar, Rosa; Casarrubios, Marcos; Barandiarán, Zoila; Seijo, Luis

1996-10-01

An ab initio theoretical study of the optical absorption spectrum of Ni2+-doped MgO has been conducted by means of calculations in a MgO-embedded (NiO6)10-cluster. The calculations include long- and short-range embedding effects of electrostatic and quantum nature brought about by the MgO crystalline lattice, as well as electron correlation and spin-orbit effects within the (NiO6)10- cluster. The spin-orbit calculations have been performed using the spin-orbit-CI WB-AIMP method [Chem. Phys. Lett. 147, 597 (1988); J. Chem. Phys. 102, 8078 (1995)] which has been recently proposed and is applied here for the first time to the field of impurities in crystals. The WB-AIMP method is extended in order to handle correlation effects which, being necessary to produce accurate energy differences between spin-free states, are not needed for the proper calculation of spin-orbit couplings. The extension of the WB-AIMP method, which is also aimed at keeping the size of the spin-orbit-CI within reasonable limits, is based on the use of spin-free-state shifting operators. It is shown that the unreasonable spin-orbit splittings obtained for MgO:Ni2+ in spin-orbit-CI calculations correlating only 8 electrons become correct when the proposed extension is applied, so that the same CI space is used but energy corrections due to correlating up to 26 electrons are included. The results of the ligand field spectrum of MgO:Ni2+ show good overall agreement with the experimental measurements and a reassignment of the observed Eg(b3T1g) excited state is proposed and discussed.

First-order symmetry-adapted perturbation theory for multiplet splittings.

PubMed

Patkowski, Konrad; Żuchowski, Piotr S; Smith, Daniel G A

2018-04-28

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S 2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S 2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.

First-order symmetry-adapted perturbation theory for multiplet splittings

NASA Astrophysics Data System (ADS)

Patkowski, Konrad; Żuchowski, Piotr S.; Smith, Daniel G. A.

2018-04-01

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.

A single-electron picture based on the multiconfiguration time-dependent Hartree-Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule

NASA Astrophysics Data System (ADS)

Ohmura, S.; Kato, T.; Oyamada, T.; Koseki, S.; Ohmura, H.; Kono, H.

2018-02-01

The mechanisms of anisotropic near-IR tunnel ionization and high-order harmonic generation (HHG) in a CO molecule are theoretically investigated by using the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method developed for the simulation of multielectron dynamics of molecules. The multielectron dynamics obtained by numerically solving the equations of motion (EOMs) in the MCTDHF method is converted to a single orbital picture in the natural orbital representation where the first-order reduced density matrix is diagonalized. The ionization through each natural orbital is examined and the process of HHG is classified into different optical paths designated by a combinations of initial, intermediate and final natural orbitals. The EOMs for natural spin-orbitals are also derived within the framework of the MCTDHF, which maintains the first-order reduced density matrix to be a diagonal one throughout the time propagation of a many-electron wave function. The orbital dependent, time-dependent effective potentials that govern the dynamics of respective time-dependent natural orbitals are deduced from the derived EOMs, of which the temporal variation can be used to interpret the motion of the electron density associated with each natural spin-orbital. The roles of the orbital shape, multiorbital ionization, linear Stark effect and multielectron interaction in the ionization and HHG of a CO molecule are revealed by the effective potentials obtained. When the laser electric field points to the nucleus O from C, tunnel ionization from the C atom side is enhanced; a hump structure originating from multielectron interaction is then formed on the top of the field-induced distorted barrier of the HOMO effective potential. This hump formation, responsible for the directional anisotropy of tunnel ionization, restrains the influence of the linear Stark effect on the energy shifts of bound states.

Testing of Selected Geopotential Models in Terms of GOCE Satellite Orbit Determination Using Simulated GPS Observations

NASA Astrophysics Data System (ADS)

Bobojc, Andrzej; Drozyner, Andrzej

2016-04-01

This work contains a comparative study of performance of twenty geopotential models in an orbit estimation process of the satellite of the Gravity Field and Steady-State Ocean Circulation Explorer (GOCE) mission. For testing, among others, such models as JYY_GOCE02S, ITG-GOCE02, ULUX_CHAMP2013S, GOGRA02S, ITG-GRACE2010S, EIGEN-51C, EGM2008, EGM96, JGM3, OSU91a, OSU86F were adopted. A special software package, called the Orbital Computation System (OCS), based on the classical method of least squares was used. In the frame of OCS, initial satellite state vector components are corrected in an iterative process, using the given geopotential model and the models describing the remaining gravitational perturbations. An important part of the OCS package is the 8th order Cowell numerical integration procedure, which enables a satellite orbit computation. Different sets of pseudorange simulations along reference GOCE satellite orbital arcs were obtained using real orbits of the Global Positioning System (GPS) satellites. These sets were the basic observation data used in the adjustment. The centimeter-accuracy Precise Science Orbit (PSO) for the GOCE satellite provided by the European Space Agency (ESA) was adopted as the GOCE reference orbit. Comparing various variants of the orbital solutions, the relative accuracy of geopotential models in an orbital aspect is determined. Full geopotential models were used in the adjustment process. However, the solutions were also determined taking into account truncated geopotential models. In such case, an accuracy of the orbit estimated was slightly enhanced. The obtained solutions refer to the orbital arcs with the lengths of 90-minute and 1-day.

The BepiColombo MORE gravimetry and rotation experiments with the ORBIT14 software

NASA Astrophysics Data System (ADS)

Cicalò, S.; Schettino, G.; Di Ruzza, S.; Alessi, E. M.; Tommei, G.; Milani, A.

2016-04-01

The BepiColombo mission to Mercury is an ESA/JAXA cornerstone mission, consisting of two spacecraft in orbit around Mercury addressing several scientific issues. One spacecraft is the Mercury Planetary Orbiter, with full instrumentation to perform radio science experiments. Very precise radio tracking from Earth, on-board accelerometer and optical measurements will provide large data sets. From these it will be possible to study the global gravity field of Mercury and its tidal variations, its rotation state and the orbit of its centre of mass. With the gravity field and rotation state, it is possible to constrain the internal structure of the planet. With the orbit of Mercury, it is possible to constrain relativistic theories of gravitation. In order to assess that all the scientific goals are achievable with the required level of accuracy, full cycle numerical simulations of the radio science experiment have been performed. Simulated tracking, accelerometer and optical camera data have been generated, and a long list of variables including the spacecraft initial conditions, the accelerometer calibrations and the gravity field coefficients have been determined by a least-squares fit. The simulation results are encouraging: the experiments are feasible at the required level of accuracy provided that some critical terms in the accelerometer error are moderated. We will show that BepiColombo will be able to provide at least an order of magnitude improvement in the knowledge of Love number k2, libration amplitudes and obliquity, along with a gravity field determination up to degree 25 with a signal-to-noise ratio of 10.

Electronic structure of the benzene dimer cation

NASA Astrophysics Data System (ADS)

Pieniazek, Piotr A.; Krylov, Anna I.; Bradforth, Stephen E.

2007-07-01

The benzene and benzene dimer cations are studied using the equation-of-motion coupled-cluster model with single and double substitutions for ionized systems. The ten lowest electronic states of the dimer at t-shaped, sandwich, and displaced sandwich configurations are described and cataloged based on the character of the constituent fragment molecular orbitals. The character of the states, bonding patterns, and important features of the electronic spectrum are explained using qualitative dimer molecular orbital linear combination of fragment molecular orbital framework. Relaxed ground state geometries are obtained for all isomers. Calculations reveal that the lowest energy structure of the cation has a displaced sandwich structure and a binding energy of 20kcal/mol, while the t-shaped isomer is 6kcal/mol higher. The calculated electronic spectra agree well with experimental gas phase action spectra and femtosecond transient absorption in liquid benzene. Both sandwich and t-shaped structures feature intense charge resonance bands, whose location is very sensitive to the interfragment distance. Change in the electronic state ordering was observed between σ and πu states, which correlate to the B˜ and C˜ bands of the monomer, suggesting a reassignment of the local excitation peaks in the gas phase experimental spectrum.

Strain engineering of the silicon-vacancy center in diamond

NASA Astrophysics Data System (ADS)

Meesala, Srujan; Sohn, Young-Ik; Pingault, Benjamin; Shao, Linbo; Atikian, Haig A.; Holzgrafe, Jeffrey; Gündoǧan, Mustafa; Stavrakas, Camille; Sipahigil, Alp; Chia, Cleaven; Evans, Ruffin; Burek, Michael J.; Zhang, Mian; Wu, Lue; Pacheco, Jose L.; Abraham, John; Bielejec, Edward; Lukin, Mikhail D.; Atatüre, Mete; Lončar, Marko

2018-05-01

We control the electronic structure of the silicon-vacancy (SiV) color-center in diamond by changing its static strain environment with a nano-electro-mechanical system. This allows deterministic and local tuning of SiV optical and spin transition frequencies over a wide range, an essential step towards multiqubit networks. In the process, we infer the strain Hamiltonian of the SiV revealing large strain susceptibilities of order 1 PHz/strain for the electronic orbital states. We identify regimes where the spin-orbit interaction results in a large strain susceptibility of order 100 THz/strain for spin transitions, and propose an experiment where the SiV spin is strongly coupled to a nanomechanical resonator.

Distinctive orbital anisotropy observed in the nematic state of a FeSe thin film

DOE PAGES

Zhang, Y.; Yi, M.; Liu, Z. -K.; ...

2016-09-26

Nematic state, where the system is translationally invariant but breaks the rotational symmetry, has drawn great attentions recently due to experimental observations of such a state in both cuprates and iron-based superconductors. The mechanism of nematicity that is likely tied to the pairing mechanism of high-T c, however, still remains controversial. Here, we studied the electronic structure of multilayer FeSe film by angle-resolved photoemission spectroscopy (ARPES). We found that the FeSe film enters the nematic state around 125 K, while the electronic signature of long range magnetic order has not been observed down to 20K indicating the non-magnetic origin ofmore » the nematicity. The band reconstruction in the nematic state is characterized by the splitting of the d xz and d yz bands. More intriguingly, such energy splitting is strong momentum dependent with the largest band splitting of ~80 meV at the zone corner. The simple on-site ferro-orbital ordering is insufficient to reproduce the nontrivial momentum dependence of the band reconstruction. Instead, our results suggest that the nearest-neighbor hopping of d xz and d yz is highly anisotropic in the nematic state, the origin of which holds the key in understanding the nematicity in iron-based superconductors.« less

Evidence of Nematicity in K 0.8Fe 1.7Se 2

DOE PAGES

Duan, Chunruo; Yang, Junjie; Ye, Feng; ...

2015-12-11

We proposed that the superconducting state of K 0.8Fe 1.7Se 2 is phase separated from a non-superconducting magnetic state. These results from a recent neutron diffraction study on a single crystal of K 0.8Fe 1.7Se 2 provide evidence for a continuous transition between the I 4/m m m high temperature phase in which the Fe vacancies are randomly distributed and the I4/m vacancy ordered phase in the temperature range between T (C) and T (S). Upon cooling, the I 4/m phase becomes more populated, increasing the √5 X√5 X 1 superlattice structure, resulting in an enhancement of the (101) superlatticemore » peak. Moreover, the same temperature dependence is observed for the magnetic peak as well. Moreover, due to the Fe site splitting with the transition, its z-coordinate fluctuates, and so must the d xz and d y z orbitals. Finally, the orbital fluctuations couple to the magnetic ordering as seen here and may lead to a realization of nematic order in this system.« less

Europium mixed-valence, long-range magnetic order, and dynamic magnetic response in EuCu 2 ( Si x Ge 1 - x ) 2

DOE PAGES

Nemkovski, Krill S.; Kozlenko, D. P.; Alekseev, Pavel A.; ...

2016-11-01

In mixed-valence or heavy-fermion systems, the hybridization between local f orbitals and conduction band states can cause the suppression of long-range magnetic order, which competes with strong spin uctuations. Ce- and Yb-based systems have been found to exhibit fascinating physical properties (heavy-fermion superconductivity, non-Fermi-liquid states, etc.) when tuned to the vicinity of magnetic quantum critical points by use of various external control parameters (temperature, magnetic eld, chemical composition). Recently, similar effects (mixed-valence, Kondo uctuations, heavy Fermi liquid) have been reported to exist in some Eu-based compounds. Unlike Ce (Yb), Eu has a multiple electron (hole) occupancy of its 4f shell,more » and the magnetic Eu 2+ state (4f 7) has no orbital component in the usual LS coupling scheme, which can lead to a quite different and interesting physics. In the EuCu 2(Si xGe 1-x) 2 series, where the valence can be tuned by varying the Si/Ge ratio, it has been reported that a significant valence uctuation can exist even in the magnetic order regime. This paper presents a detailed study of the latter material using different microscopic probes (XANES, Mossbauer spectroscopy, elastic and inelastic neutron scattering), in which the composition dependence of the magnetic order and dynamics across the series is traced back to the change in the Eu valence state. In particular, the results support the persistence of valence uctuations into the antiferromagnetic state over a sizable composition range below the critical Si concentration x c ≈ 0:65. In conclusion, the sequence of magnetic ground states in the series is shown to re ect the evolution of the magnetic spectral response.« less

Semiquantitative FMO Analysis of Substituent Effect on the Reaction of Permanganate Ion with Unsymmetrical Alkenes.

PubMed

Ogino, Toshio; Watanabe, Toru; Matsuura, Masato; Watanabe, Chikara; Ozaki, Hidetoshi

1998-04-17

The substituent effects on the reactions of permanganate ion with unsymmetrical alkenes are analyzed on the assumption of a concerted (3 + 2) cycloaddition model by using an equation obtained by approximation based on the FMO theory in which development and localization of the frontier molecular orbitals at the reaction sites with progress of the reaction are considered. The Hammett plots are successfully reproduced with the newly obtained rate data for the reactions of trans-chalcone and its derivatives and the data for methyl cinnamates, cinnamate ions, and alkyl vinyl ethers taken from the literature using FMO energies and orbital coefficients calculated by the PM3 method. It was indicated that a factor introduced to the basic equation in order to estimate the extent of localization of the molecular orbitals at the transition state is closely related to the position of the transition state along the reaction path.

Vortex Laser based on III-V semiconductor metasurface: direct generation of coherent Laguerre-Gauss modes carrying controlled orbital angular momentum

PubMed Central

Seghilani, Mohamed S.; Myara, Mikhael; Sellahi, Mohamed; Legratiet, Luc; Sagnes, Isabelle; Beaudoin, Grégoire; Lalanne, Philippe; Garnache, Arnaud

2016-01-01

The generation of a coherent state, supporting a large photon number, with controlled orbital-angular-momentum L = ħl (of charge l per photon) presents both fundamental and technological challenges: we demonstrate a surface-emitting laser, based on III-V semiconductor technology with an integrated metasurface, generating vortex-like coherent state in the Laguerre-Gauss basis. We use a first order phase perturbation to lift orbital degeneracy of wavefunctions, by introducing a weak anisotropy called here “orbital birefringence”, based on a dielectric metasurface. The azimuthal symmetry breakdown and non-linear laser dynamics create “orbital gain dichroism” allowing selecting vortex handedness. This coherent photonic device was characterized and studied, experimentally and theoretically. It exhibits a low divergence (<1°) diffraction limited beam, emitting 49 mW output power in the near-IR at λ ≃ 1 μm, a charge l = ±1, … ±4 (>50 dB vortex purity), and single frequency operation in a stable low noise regime (0.1% rms). Such high performance laser opens the path to widespread new photonic applications. PMID:27917885

Theory and practice of uncommon molecular electronic configurations.

PubMed

Gryn'ova, Ganna; Coote, Michelle L; Corminboeuf, Clemence

2015-01-01

The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules that have open-shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest within the up-and-coming field of molecular electronics. In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. A number of fascinating chemical systems with spin states that fluctuate between triplet and open-shell singlet, and are responsive to irradiation, pH, and other external stimuli, are highlighted. In addition, we outline a range of organic molecules with intriguing non-aufbau orbital configurations. In such quasi-closed-shell systems, the singly occupied molecular orbital (SOMO) is energetically lower than one or more doubly occupied orbitals. As a result, the SOMO is not affected by electron attachment to or removal from the molecule, and the products of such redox processes are polyradicals. These peculiar species possess attractive conductive and magnetic properties, and a number of them that have already been developed into molecular electronics applications are highlighted in this review. WIREs Comput Mol Sci 2015, 5:440-459. doi: 10.1002/wcms.1233 For further resources related to this article, please visit the WIREs website.

Circularly polarized zero-phonon transitions of vacancies in diamond at high magnetic fields

NASA Astrophysics Data System (ADS)

Braukmann, D.; Glaser, E. R.; Kennedy, T. A.; Bayer, M.; Debus, J.

2018-05-01

We study the circularly polarized photoluminescence of negatively charged (NV-) and neutral (NV0) nitrogen-vacancy ensembles and neutral vacancies (V0) in diamond crystals exposed to magnetic fields of up to 10 T. We determine the orbital and spin Zeeman splitting as well as the energetic ordering of their ground and first-excited states. The spin-triplet and -singlet states of the NV- are described by an orbital Zeeman splitting of about 9 μ eV /T , which corresponds to a positive orbital g -factor of gL=0.164 under application of the magnetic field along the (001) and (111) crystallographic directions, respectively. The zero-phonon line (ZPL) of the NV- singlet is defined as a transition from the 1E' states, which are split by gLμBB , to the 1A1 state. The energies of the zero-phonon triplet transitions show a quadratic dependence on intermediate magnetic field strengths, which we attribute to a mixing of excited states with nonzero orbital angular momentum. Moreover, we identify slightly different spin Zeeman splittings in the ground (gs) and excited (es) triplet states, which can be expressed by a deviation between their spin g -factors: gS ,es=gS ,gs+Δ g with values of Δ g =0.014 and 0.029 in the (001) and (111) geometries, respectively. The degree of circular polarization of the NV- ZPLs depends significantly on the temperature, which is explained by an efficient spin-orbit coupling of the excited states mediated through acoustic phonons. We further demonstrate that the sign of the circular polarization degree is switched under rotation of the diamond crystal. A weak Zeeman splitting similar to Δ g μBB measured for the NV- ZPLs is also obtained for the NV0 zero-phonon lines, from which we conclude that the ground state is composed of two optically active states with compensated orbital contributions and opposite spin-1/2 momentum projections. The zero-phonon lines of the V0 show Zeeman splittings and degrees of the circular polarization with opposite signs. The magnetophotoluminescence data indicate that the electron transition from the T12 states to the 1A ground state defines the zero-phonon emission at 1.674 eV, while the T12→1E transition is responsible for the zero-phonon line at 1.666 eV. The T12 (1E ) states are characterized by an orbital Zeeman splitting with gL=0.071 (0.128).

Soft X-ray magnetic circular dichroism of Heusler-type alloy Co 2MnGe

NASA Astrophysics Data System (ADS)

Miyamoto, K.; Iori, K.; Kimura, A.; Xie, T.; Taniguchi, M.; Qiao, S.; Tsuchiya, K.

2003-10-01

Co and Mn 2p core absorption (XAS) and X-ray magnetic circular dichroism (XMCD) spectra have been measured for the ferromagnetic ternary alloy Co 2MnGe. The observed Co 2p XAS spectrum can be understood on the basis of the unoccupied Co 3d partial density of states, whereas the overall features of the Mn 2p XAS and XMCD spectra have been partly reproduced by the Mn 2p 53d 6 final state multiplets. We have found that the orbital polarization of the Co 3d and even the Mn 3d states are recognizable, which suggests that a spin-orbit coupling should be taken into account in the energy band structure in order to reproduce the half metallic nature of this alloy.

Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States.

PubMed

Samanta, Pralok K; Kim, Dongwook; Coropceanu, Veaceslav; Brédas, Jean-Luc

2017-03-22

The rates for up-conversion intersystem crossing (UISC) from the T 1 state to the S 1 state are calculated for a series of organic emitters with an emphasis on thermally activated delayed fluorescence (TADF) materials. Both the spin-orbit coupling and the energy difference between the S 1 and T 1 states (ΔE ST ) are evaluated, at the density functional theory (DFT) and time-dependent DFT levels. The calculated UISC rates and ΔE ST values are found to be in good agreement with available experimental data. Our results underline that small ΔE ST values and sizable spin-orbit coupling matrix elements have to be simultaneously realized in order to facilitate UISC and ultimately TADF. Importantly, the spatial separation of the highest occupied and lowest unoccupied molecular orbitals of the emitter, a widely accepted strategy for the design of TADF molecules, does not necessarily lead to a sufficient reduction in ΔE ST ; in fact, either a significant charge-transfer (CT) contribution to the T 1 state or a minimal energy difference between the local-excitation and charge-transfer triplet states is required to achieve a small ΔE ST . Also, having S 1 and T 1 states of a different nature is found to strongly enhance spin-orbit coupling, which is consistent with the El-Sayed rule for ISC rates. Overall, our results indicate that having either similar energies for the local-excitation and charge-transfer triplet states or the right balance between a substantial CT contribution to T 1 and somewhat different natures of the S 1 and T 1 states, paves the way toward UISC enhancement and thus TADF efficiency improvement.

Presence of 3d quadrupole moment in LaTiO3 studied by 47,49Ti NMR.

PubMed

Kiyama, Takashi; Itoh, Masayuki

2003-10-17

47,49Ti NMR spectra of LaTiO3 are reexamined and the orbital state of this compound is discussed. The NMR spectra of LaTiO3 taken at 1.5 K under zero external field indicate a large nuclear quadrupole splitting. This splitting is ascribed to the presence of the rather large quadrupole moment of 3d electrons at Ti sites, suggesting that the orbital liquid model proposed for LaTiO3 is inappropriate. The NMR spectra are well explained by the orbital ordering model expressed approximately as 1/square root of 3(d(xy)+d(yz)+d(zx)) originating from a crystal field effect. It is also shown that most of the orbital moment is quenched.

Towards Mott design by δ-doping of strongly correlated titanates

NASA Astrophysics Data System (ADS)

Lechermann, Frank; Obermeyer, Michael

2015-04-01

Doping the distorted-perovskite Mott insulators LaTiO3 and GdTiO3 with a single SrO layer along the [001] direction gives rise to a rich correlated electronic structure. A realistic superlattice study by means of the charge self-consistent combination of density functional theory with dynamical mean-field theory reveals layer- and temperature-dependent multi-orbital metal-insulator transitions. An orbital-selective metallic layer at the interface dissolves via an orbital-polarized doped-Mott state into an orbital-ordered insulating regime beyond the two conducting TiO2 layers. We find large differences in the scattering behavior within the latter. Breaking the spin symmetry in δ-doped GdTiO3 results in blocks of ferromagnetic itinerant and ferromagnetic Mott-insulating layers that are coupled antiferromagnetically.

Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model.

PubMed

Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Chen, Chun-Nan; Wang, Wan-Tsang; Hsu, Yu-Chi; Ren, Chung-Yuan; Lee, Meng-En; Wu, Chieh-Lung; Gau, Ming-Hong

2012-10-17

We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion k at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

Towards Real-Time Maneuver Detection: Automatic State and Dynamics Estimation with the Adaptive Optimal Control Based Estimator

NASA Astrophysics Data System (ADS)

Lubey, D.; Scheeres, D.

Tracking objects in Earth orbit is fraught with complications. This is due to the large population of orbiting spacecraft and debris that continues to grow, passive (i.e. no direct communication) and data-sparse observations, and the presence of maneuvers and dynamics mismodeling. Accurate orbit determination in this environment requires an algorithm to capture both a system's state and its state dynamics in order to account for mismodelings. Previous studies by the authors yielded an algorithm called the Optimal Control Based Estimator (OCBE) - an algorithm that simultaneously estimates a system's state and optimal control policies that represent dynamic mismodeling in the system for an arbitrary orbit-observer setup. The stochastic properties of these estimated controls are then used to determine the presence of mismodelings (maneuver detection), as well as characterize and reconstruct the mismodelings. The purpose of this paper is to develop the OCBE into an accurate real-time orbit tracking and maneuver detection algorithm by automating the algorithm and removing its linear assumptions. This results in a nonlinear adaptive estimator. In its original form the OCBE had a parameter called the assumed dynamic uncertainty, which is selected by the user with each new measurement to reflect the level of dynamic mismodeling in the system. This human-in-the-loop approach precludes real-time application to orbit tracking problems due to their complexity. This paper focuses on the Adaptive OCBE, a version of the estimator where the assumed dynamic uncertainty is chosen automatically with each new measurement using maneuver detection results to ensure that state uncertainties are properly adjusted to account for all dynamic mismodelings. The paper also focuses on a nonlinear implementation of the estimator. Originally, the OCBE was derived from a nonlinear cost function then linearized about a nominal trajectory, which is assumed to be ballistic (i.e. the nominal optimal control policy is zero for all times). In this paper, we relax this assumption on the nominal trajectory in order to allow for controlled nominal trajectories. This allows the estimator to be iterated to obtain a more accurate nonlinear solution for both the state and control estimates. Beyond these developments to the estimator, this paper also introduces a modified distance metric for maneuver detection. The original metric used in the OCBE only accounted for the estimated control and its uncertainty. This new metric accounts for measurement deviation and a priori state deviations, such that it accounts for all three major forms of uncertainty in orbit determination. This allows the user to understand the contributions of each source of uncertainty toward the total system mismodeling so that the user can properly account for them. Together these developments create an accurate orbit determination algorithm that is automated, robust to mismodeling, and capable of detecting and reconstructing the presence of mismodeling. These qualities make this algorithm a good foundation from which to approach the problem of real-time maneuver detection and reconstruction for Space Situational Awareness applications. This is further strengthened by the algorithm's general formulation that allows it to be applied to problems with an arbitrary target and observer.

Methods and devices for measuring orbital angular momentum states of electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

McMorran, Benjamin J.; Harvey, Tyler R.

A device for measuring electron orbital angular momentum states in an electron microscope includes the following components aligned sequentially in the following order along an electron beam axis: a phase unwrapper (U) that is a first electrostatic refractive optical element comprising an electrode and a conductive plate, where the electrode is aligned perpendicular to the conductive plate; a first electron lens system (L1); a phase corrector (C) that is a second electrostatic refractive optical element comprising an array of electrodes with alternating electrostatic bias; and a second electron lens system (L2). The phase unwrapper may be a needle electrode ormore » knife edge electrode.« less

Magnetic and electronic properties of La3 MO7 and possible polaron formation in hole-doped La3 MO7 (M  =  Ru and Os)

NASA Astrophysics Data System (ADS)

Gao, Bin; Weng, Yakui; Zhang, Jun-Jie; Zhang, Huimin; Zhang, Yang; Dong, Shuai

2017-03-01

Oxides with 4d/5d transition metal ions are physically interesting for their particular crystalline structures as well as the spin-orbit coupled electronic structures. Recent experiments revealed a series of 4d/5d transition metal oxides R 3 MO7 (R: rare earth; M: 4d/5d transition metal) with unique quasi-one-dimensional M chains. Here first-principles calculations have been performed to study the electronic structures of La3OsO7 and La3RuO7. Our study confirm both of them to be Mott insulating antiferromagnets with identical magnetic order. The reduced magnetic moments, which are much smaller than the expected value for ideal high-spin state (3 t 2g orbitals occupied), are attributed to the strong p  -  d hybridization with oxygen ions, instead of the spin-orbit coupling. The Ca-doping to La3OsO7 and La3RuO7 can not only modulate the nominal carrier density but also affect the orbital order as well as the local distortions. The Coulombic attraction and particular orbital order would prefer to form polarons, which might explain the puzzling insulating behavior of doped 5d transition metal oxides. In addition, our calculations predict that the Ca-doping can trigger ferromagnetism in La3RuO7 but not in La3OsO7.

Charge states of ions, and mechanisms of charge ordering transitions

NASA Astrophysics Data System (ADS)

Pickett, Warren E.; Quan, Yundi; Pardo, Victor

2014-07-01

To gain insight into the mechanism of charge ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2Mn+→M(n+1)+ + M(n-1)+, we (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new results for the putative charge ordering compound AgNiO2 and the dual charge state insulator AgO, and (3) analyze the cationic occupations of the actual (not formal) charge, and work to reconcile the conundrums that arise. We establish that several of the clearest cases of charge ordering transitions involve no disproportion (no charge transfer between the cations, and hence no charge ordering), and that the experimental data used to support charge ordering can be accounted for within density functional-based calculations that contain no charge transfer between cations. We propose that the charge state picture retains meaning and importance, at least in many cases, if one focuses on Wannier functions rather than atomic orbitals. The challenge of modeling charge ordering transitions with model Hamiltonians isdiscussed.

Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications.

PubMed

Sen, Avijit; Sen, Sangita; Samanta, Pradipta Kumar; Mukherjee, Debashis

2015-04-05

We present here a comprehensive account of the formulation and pilot applications of the second-order perturbative analogue of the recently proposed unitary group adapted state-specific multireference coupled cluster theory (UGA-SSMRCC), which we call as the UGA-SSMRPT2. We also discuss the essential similarities and differences between the UGA-SSMRPT2 and the allied SA-SSMRPT2. Our theory, like its parent UGA-SSMRCC formalism, is size-extensive. However, because of the noninvariance of the theory with respect to the transformation among the active orbitals, it requires the use of localized orbitals to ensure size-consistency. We have demonstrated the performance of the formalism with a set of pilot applications, exploring (a) the accuracy of the potential energy surface (PES) of a set of small prototypical difficult molecules in their various low-lying states, using natural, pseudocanonical and localized orbitals and compared the respective nonparallelity errors (NPE) and the mean average deviations (MAD) vis-a-vis the full CI results with the same basis; (b) the efficacy of localized active orbitals to ensure and demonstrate manifest size-consistency with respect to fragmentation. We found that natural orbitals lead to the best overall PES, as evidenced by the NPE and MAD values. The MRMP2 results for individual states and of the MCQDPT2 for multiple states displaying avoided curve crossings are uniformly poorer as compared with the UGA-SSMRPT2 results. The striking aspect of the size-consistency check is the complete insensitivity of the sum of fragment energies with given fragment spin-multiplicities, which are obtained as the asymptotic limit of super-molecules with different coupled spins. © 2015 Wiley Periodicals, Inc.

The challenge of spin–orbit-tuned ground states in iridates: a key issues review

NASA Astrophysics Data System (ADS)

Cao, Gang; Schlottmann, Pedro

2018-04-01

Effects of spin–orbit interactions in condensed matter are an important and rapidly evolving topic. Strong competition between spin–orbit, on-site Coulomb and crystalline electric field interactions in iridates drives exotic quantum states that are unique to this group of materials. In particular, the ‘J eff  =  ½’ Mott state served as an early signal that the combined effect of strong spin–orbit and Coulomb interactions in iridates has unique, intriguing consequences. In this Key Issues Review, we survey some current experimental studies of iridates. In essence, these materials tend to defy conventional wisdom: absence of conventional correlations between magnetic and insulating states, avoidance of metallization at high pressures, ‘S-shaped’ I–V characteristic, emergence of an odd-parity hidden order, etc. It is particularly intriguing that there exist conspicuous discrepancies between current experimental results and theoretical proposals that address superconducting, topological and quantum spin liquid phases. This class of materials, in which the lattice degrees of freedom play a critical role seldom seen in other materials, evidently presents some profound intellectual challenges that call for more investigations both experimentally and theoretically. Physical properties unique to these materials may help unlock a world of possibilities for functional materials and devices. We emphasize that, given the rapidly developing nature of this field, this Key Issues Review is by no means an exhaustive report of the current state of experimental studies of iridates.

Model of ultrafast demagnetization driven by spin-orbit coupling in a photoexcited antiferromagnetic insulator Cr2O3

NASA Astrophysics Data System (ADS)

Guo, Feng; Zhang, Na; Jin, Wei; Chang, Jun

2017-06-01

We theoretically study the dynamic time evolution following laser pulse pumping in an antiferromagnetic insulator Cr2O3. From the photoexcited high-spin quartet states to the long-lived low-spin doublet states, the ultrafast demagnetization processes are investigated by solving the dissipative Schrödinger equation. We find that the demagnetization times are of the order of hundreds of femtoseconds, in good agreement with recent experiments. The switching times could be strongly reduced by properly tuning the energy gaps between the multiplet energy levels of Cr3+. Furthermore, the relaxation times also depend on the hybridization of atomic orbitals in the first photoexcited state. Our results suggest that the selective manipulation of the electronic structure by engineering stress-strain or chemical substitution allows effective control of the magnetic state switching in photoexcited insulating transition-metal oxides.

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

PubMed Central

Mester, Dávid

2017-01-01

A reduced-cost density fitting (DF) linear-response second-order coupled-cluster (CC2) method has been developed for the evaluation of excitation energies. The method is based on the simultaneous truncation of the molecular orbital (MO) basis and the auxiliary basis set used for the DF approximation. For the reduction of the size of the MO basis, state-specific natural orbitals (NOs) are constructed for each excited state using the average of the second-order Møller–Plesset (MP2) and the corresponding configuration interaction singles with perturbative doubles [CIS(D)] density matrices. After removing the NOs of low occupation number, natural auxiliary functions (NAFs) are constructed [M. Kállay, J. Chem. Phys. 141, 244113 (2014)], and the NAF basis is also truncated. Our results show that, for a triple-zeta basis set, about 60% of the virtual MOs can be dropped, while the size of the fitting basis can be reduced by a factor of five. This results in a dramatic reduction of the computational costs of the solution of the CC2 equations, which are in our approach about as expensive as the evaluation of the MP2 and CIS(D) density matrices. All in all, an average speedup of more than an order of magnitude can be achieved at the expense of a mean absolute error of 0.02 eV in the calculated excitation energies compared to the canonical CC2 results. Our benchmark calculations demonstrate that the new approach enables the efficient computation of CC2 excitation energies for excited states of all types of medium-sized molecules composed of up to 100 atoms with triple-zeta quality basis sets. PMID:28527453

Linked Autonomous Interplanetary Satellite Orbit Navigation

NASA Technical Reports Server (NTRS)

Parker, Jeffrey S.; Anderson, Rodney L.; Born, George H.; Leonard, Jason M.; McGranaghan, Ryan M.; Fujimoto, Kohei

2013-01-01

A navigation technology known as LiAISON (Linked Autonomous Interplanetary Satellite Orbit Navigation) has been known to produce very impressive navigation results for scenarios involving two or more cooperative satellites near the Moon, such that at least one satellite must be in an orbit significantly perturbed by the Earth, such as a lunar halo orbit. The two (or more) satellites track each other using satellite-to-satellite range and/or range-rate measurements. These relative measurements yield absolute orbit navigation when one of the satellites is in a lunar halo orbit, or the like. The geometry between a lunar halo orbiter and a GEO satellite continuously changes, which dramatically improves the information content of a satellite-to-satellite tracking signal. The geometrical variations include significant out-of-plane shifts, as well as inplane shifts. Further, the GEO satellite is almost continuously in view of a lunar halo orbiter. High-fidelity simulations demonstrate that LiAISON technology improves the navigation of GEO orbiters by an order of magnitude, relative to standard ground tracking. If a GEO satellite is navigated using LiAISON- only tracking measurements, its position is typically known to better than 10 meters. If LiAISON measurements are combined with simple radiometric ground observations, then the satellite s position is typically known to better than 3 meters, which is substantially better than the current state of GEO navigation. There are two features of LiAISON that are novel and advantageous compared with conventional satellite navigation. First, ordinary satellite-to-satellite tracking data only provides relative navigation of each satellite. The novelty is the placement of one navigation satellite in an orbit that is significantly perturbed by both the Earth and the Moon. A navigation satellite can track other satellites elsewhere in the Earth-Moon system and acquire knowledge about both satellites absolute positions and velocities, as well as relative positions and velocities in space. The second novelty is that ordinarily one requires many satellites in order to achieve full navigation of any given customer s position and velocity over time. With LiAISON navigation, only a single navigation satellite is needed, provided that the satellite is significantly affected by the gravity of the Earth and the Moon. That single satellite can track another satellite elsewhere in the Earth- Moon system and obtain absolute knowledge of both satellites states.

The orbital distribution of Near-Earth Objects inside Earth's orbit

NASA Astrophysics Data System (ADS)

Greenstreet, Sarah; Ngo, Henry; Gladman, Brett

2012-01-01

Canada's Near-Earth Object Surveillance Satellite (NEOSSat), set to launch in early 2012, will search for and track Near-Earth Objects (NEOs), tuning its search to best detect objects with a < 1.0 AU. In order to construct an optimal pointing strategy for NEOSSat, we needed more detailed information in the a < 1.0 AU region than the best current model (Bottke, W.F., Morbidelli, A., Jedicke, R., Petit, J.M., Levison, H.F., Michel, P., Metcalfe, T.S. [2002]. Icarus 156, 399-433) provides. We present here the NEOSSat-1.0 NEO orbital distribution model with larger statistics that permit finer resolution and less uncertainty, especially in the a < 1.0 AU region. We find that Amors = 30.1 ± 0.8%, Apollos = 63.3 ± 0.4%, Atens = 5.0 ± 0.3%, Atiras (0.718 < Q < 0.983 AU) = 1.38 ± 0.04%, and Vatiras (0.307 < Q < 0.718 AU) = 0.22 ± 0.03% of the steady-state NEO population. Vatiras are a previously undiscussed NEO population clearly defined in our integrations, whose orbits lie completely interior to that of Venus. Our integrations also uncovered the unexpected production of retrograde orbits from main-belt asteroid sources; this retrograde NEA population makes up ≃0.1% of the steady-state NEO population. The relative NEO impact rate onto Mercury, Venus, and Earth, as well as the normalized distribution of impact speeds, was calculated from the NEOSSat-1.0 orbital model under the assumption of a steady-state. The new model predicts a slightly higher Mercury impact flux.

Nanomagnetic Droplets and Implications to Orbital Ordering in La1-xSrxCoO3

NASA Astrophysics Data System (ADS)

Phelan, D.; Louca, Despina; Rosenkranz, S.; Lee, S.-H.; Qiu, Y.; Chupas, P. J.; Osborn, R.; Zheng, H.; Mitchell, J. F.; Copley, J. R. D.; Sarrao, J. L.; Moritomo, Y.

2006-01-01

Inelastic cold-neutron scattering on LaCoO3 provided evidence for a distinct low energy excitation at 0.6 meV coincident with the thermally induced magnetic transition. Coexisting strong ferromagnetic (FM) and weaker antiferromagnetic correlations that are dynamic follow the activation to the excited state, identified as the intermediate S=1 spin triplet. This is indicative of dynamical orbital ordering favoring the observed magnetic interactions. With hole doping as in La1-xSrxCoO3, the FM correlations between Co spins become static and isotropically distributed due to the formation of FM droplets. The correlation length and condensation temperature of these droplets increase rapidly with metallicity due to the double exchange mechanism.

Calculation of photoelectron spectra of molybdenum and tungsten complexes using Green's functions methods.

PubMed

Bayse, Craig A; Ortwine, Kristine N

2007-08-16

Green's functions calculations are presented for several complexes of molybdenum and tungsten, two metals that are similar structurally but display subtle, but significant, differences in electronic structure. Outer valence Green's functions IPs for M(CO)6, M(Me)6, MH6, [MCl4O](-), and [MO4](-) (M = Mo, W) are generally within +/-0.2 eV of available experimental photoelectron spectra. The calculations show that electrons in M-L bonding orbitals are ejected at lower energies for Mo while the detachment energy for electrons in d orbitals varies with metal and complex. For the metal carbonyls, the quasiparticle picture assumed in OVGF breaks down for the inner valence pi CO molecular orbitals due to the coupling of two-hole-one-particle charge transfer states to the one-hole states. Incorporation of the 2h1p states through a Tamm-Dancoff approximation calculation accurately represents the band due to detachment from these molecular orbitals. Though the ordering of IPs for Green's functions methods and DFT Koopmans' theorem IPs is similar for the highest IPs for most compounds considered, the breakdown of the quasiparticle picture for the metal carbonyls suggests that scaling of the latter values may result in a fortuitous or incorrect assignment of experimental VDEs.

Orbit determination modelling analysis using GPS including perturbations due to geopotential coefficients of high degree and order, solar radiation pressure and luni-solar attraction

NASA Astrophysics Data System (ADS)

Vilhena de Moraes, Rodolpho; Cristiane Pardal, Paula; Koiti Kuga, Helio

The problem of orbit determination consists essentially of estimating parameter values that completely specify the body trajectory in the space, processing a set of information (measure-ments) from this body. Such observations can be collected through a conventional tracking network on Earth or through sensors like GPS. The Global Positioning System (GPS) is a powerful and low cost way to allow the computation of orbits for artificial Earth satellites. The Topex/Poseidon satellite is normally used as a reference for analyzing this system for space positioning. The orbit determination of artificial satellites is a nonlinear problem in which the disturbing forces are not easily modeled, like geopotential and direct solar radiation pressure. Through an onboard GPS receiver it is possible to obtain measurements (pseudo-range and phase) that can be used to estimate the state of the orbit. One intends to analyze the modeling of the orbit of an artificial satellite, using signals of the GPS constellation and least squares algorithms as a method of estimation, with the aim of analyzing the performance of the orbit estimation process. Accuracy is not the main goal; one pursues to verify how differences of modeling can affect the final accuracy of the orbit determination. To accomplish that, the following effects were considered: perturbations up to high degree and order for the geopoten-tial coefficients; direct solar radiation pressure, Sun attraction, and Moon attraction. It was also considered the position of the GPS antenna on the satellite body that, lately, consists of the influence of the satellite attitude motion in the orbit determination process. Although not presenting the ultimate accuracy, pseudo-range measurements corrected from ionospheric effects were considered enough to such analysis. The measurements were used to feed the batch least squares orbit determination process, in order to yield conclusive results about the orbit modeling issue. An application has been done, using such GPS data, for orbit determination of the Topex/Poseidon satellite, whose accurate ephemerides are freely available at Internet. It is shown that from a poor but acceptable modeling up to all effects included, the accuracy can vary from about 30m to 8m. Test results for short period (2 hours) and for long period (24 hours) are also shown.

NAVIGATION PERFORMANCE IN HIGH EARTH ORBITS USING NAVIGATOR GPS RECEIVER

NASA Technical Reports Server (NTRS)

Bamford, William; Naasz, Bo; Moreau, Michael C.

2006-01-01

NASA GSFC has developed a GPS receiver that can acquire and track GPS signals with sensitivity significantly lower than conventional GPS receivers. This opens up the possibility of using GPS based navigation for missions in high altitude orbit, such as Geostationary Operational Environmental Satellites (GOES) in a geostationary orbit, and the Magnetospheric MultiScale (MMS) Mission, in highly eccentric orbits extending to 12 Earth radii and higher. Indeed much research has been performed to study the feasibility of using GPS navigation in high Earth orbits and the performance achievable. Recently, GSFC has conducted a series of hardware in-the-loop tests to assess the performance of this new GPS receiver in various high Earth orbits of interest. Tracking GPS signals to down to approximately 22-25 dB-Hz, including signals from the GPS transmitter side-lobes, steady-state navigation performance in a geostationary orbit is on the order of 10 meters. This paper presents the results of these tests, as well as sensitivity analysis to such factors as ionosphere masks, use of GPS side-lobe signals, and GPS receiver sensitivity.

Spin-orbital model of stoichiometric LaMnO3 with tetragonal distortions

NASA Astrophysics Data System (ADS)

Snamina, Mateusz; Oleś, Andrzej M.

2018-03-01

The spin-orbital superexchange model is derived for the cubic (perovskite) symmetry of LaMnO3, whereas real crystal structure is strongly deformed. We identify and explain three a priori important physical effects arising from tetragonal deformation: (i) the splitting of eg orbitals ∝Ez , (ii) the directional renormalization of d -p hybridization tp d, and (iii) the directional renormalization of charge excitation energies. Using the example of LaMnO3 crystal we evaluate their magnitude. It is found that the major effects of deformation are an enhanced amplitude of x2-y2 orbitals induced in the orbital order by Ez≃300 meV and anisotropic tp d≃2.0 (2.35) eV along the a b (c ) cubic axis, in very good agreement with Harrison's law. We show that the improved tetragonal model analyzed within mean field approximation provides a surprisingly consistent picture of the ground state. Excellent agreement with the experimental data is obtained simultaneously for: (i) eg orbital mixing angle, (ii) spin exchange constants, and (iii) the temperatures of spin and orbital phase transition.

Thermal State-of-Charge in Solar Heat Receivers

NASA Technical Reports Server (NTRS)

Hall, Carsie A., Jr.; Glakpe, Emmanuel K.; Cannon, Joseph N.; Kerslake, Thomas W.

1998-01-01

A theoretical framework is developed to determine the so-called thermal state-of-charge (SOC) in solar heat receivers employing encapsulated phase change materials (PCMS) that undergo cyclic melting and freezing. The present problem is relevant to space solar dynamic power systems that would typically operate in low-Earth-orbit (LEO). The solar heat receiver is integrated into a closed-cycle Brayton engine that produces electric power during sunlight and eclipse periods of the orbit cycle. The concepts of available power and virtual source temperature, both on a finite-time basis, are used as the basis for determining the SOC. Analytic expressions for the available power crossing the aperture plane of the receiver, available power stored in the receiver, and available power delivered to the working fluid are derived, all of which are related to the SOC through measurable parameters. Lower and upper bounds on the SOC are proposed in order to delineate absolute limiting cases for a range of input parameters (orbital, geometric, etc.). SOC characterization is also performed in the subcooled, two-phase, and superheat regimes. Finally, a previously-developed physical and numerical model of the solar heat receiver component of NASA Lewis Research Center's Ground Test Demonstration (GTD) system is used in order to predict the SOC as a function of measurable parameters.

Orbit and size distributions for asteroids temporarily captured by the Earth-Moon system

NASA Astrophysics Data System (ADS)

Fedorets, Grigori; Granvik, Mikael; Jedicke, Robert

2017-03-01

As a continuation of the work by Granvik et al. (2012), we expand the statistical treatment of Earth's temporarily-captured natural satellites from temporarily-captured orbiters (TCOs, i.e., objects which make at least one orbit around the Earth) to the newly redefined subpopulation of temporarily-captured flybys (TCFs). TCFs are objects that while being gravitationally bound fail to make a complete orbit around the Earth while on a geocentric orbit, but nevertheless approach the Earth within its Hill radius. We follow the trajectories of massless test asteroids through the Earth-Moon system and record the orbital characteristics of those that are temporarily captured. We then carry out a steady-state analysis utilizing the novel NEO population model by Granvik et al. (2016). We also investigate how an quadratic distribution at very small values of e⊙ and i⊙ affects the predicted population statistics of Earth's temporarily-captured natural satellites. The steady-state population in both cases (constant and quadratic number distributions inside the e and i bins) is predicted to contain a slightly reduced number of meter-sized asteroids compared to the values of the previous paper. For the combined TCO/TCF population, we find the largest body constantly present on a geocentric orbit to be on the order of 80 cm in diameter. In the phase space, where the capture is possible, the capture efficiency of TCOs and TCFs is O(10-6 -10-4) . We also find that kilometer-scale asteroids are captured once every 10 Myr.

Orbital State Uncertainty Realism

NASA Astrophysics Data System (ADS)

Horwood, J.; Poore, A. B.

2012-09-01

Fundamental to the success of the space situational awareness (SSA) mission is the rigorous inclusion of uncertainty in the space surveillance network. The *proper characterization of uncertainty* in the orbital state of a space object is a common requirement to many SSA functions including tracking and data association, resolution of uncorrelated tracks (UCTs), conjunction analysis and probability of collision, sensor resource management, and anomaly detection. While tracking environments, such as air and missile defense, make extensive use of Gaussian and local linearity assumptions within algorithms for uncertainty management, space surveillance is inherently different due to long time gaps between updates, high misdetection rates, nonlinear and non-conservative dynamics, and non-Gaussian phenomena. The latter implies that "covariance realism" is not always sufficient. SSA also requires "uncertainty realism"; the proper characterization of both the state and covariance and all non-zero higher-order cumulants. In other words, a proper characterization of a space object's full state *probability density function (PDF)* is required. In order to provide a more statistically rigorous treatment of uncertainty in the space surveillance tracking environment and to better support the aforementioned SSA functions, a new class of multivariate PDFs are formulated which more accurately characterize the uncertainty of a space object's state or orbit. The new distribution contains a parameter set controlling the higher-order cumulants which gives the level sets a distinctive "banana" or "boomerang" shape and degenerates to a Gaussian in a suitable limit. Using the new class of PDFs within the general Bayesian nonlinear filter, the resulting filter prediction step (i.e., uncertainty propagation) is shown to have the *same computational cost as the traditional unscented Kalman filter* with the former able to maintain a proper characterization of the uncertainty for up to *ten times as long* as the latter. The filter correction step also furnishes a statistically rigorous *prediction error* which appears in the likelihood ratios for scoring the association of one report or observation to another. Thus, the new filter can be used to support multi-target tracking within a general multiple hypothesis tracking framework. Additionally, the new distribution admits a distance metric which extends the classical Mahalanobis distance (chi^2 statistic). This metric provides a test for statistical significance and facilitates single-frame data association methods with the potential to easily extend the covariance-based track association algorithm of Hill, Sabol, and Alfriend. The filtering, data fusion, and association methods using the new class of orbital state PDFs are shown to be mathematically tractable and operationally viable.

Improper magnetic ferroelectricity of nearly pure electronic nature in helicoidal spiral CaMn7O12

NASA Astrophysics Data System (ADS)

Lim, Jin Soo; Saldana-Greco, Diomedes; Rappe, Andrew M.

2018-01-01

Helicoidal magnetic order breaks inversion symmetry in quadruple perovskite CaMn7O12 , generating one of the largest spin-induced ferroelectric polarizations measured to date. Here, the microscopic origin of the polarization, including exchange interactions, coupling to the spin helicity, and charge density redistribution, is explored via first-principles calculations. The B -site Mn4 + (Mn3) spin adopts a noncentrosymmetric configuration, stabilized not only by spin-orbit coupling (SOC), but also by the fully anisotropic Hubbard J parameter in the absence of SOC, to break inversion symmetry and generate polarization. Berry phase computed polarization (Pelec=2169 μ C /m2 ) exhibits nearly pure electronic behavior, with negligible Mn displacements (≈0.7 m Å ). Orbital-resolved density of states shows that p -d orbital mixing is microscopically driven by nonrelativistic exchange striction within the commensurate ionic structure. Persistent electronic polarization induced by helical spin order in the nearly inversion-symmetric ionic crystal lattice suggests opportunities for ultrafast magnetoelectric response.

Emergent ultrafast phenomena in correlated oxides and heterostructures

NASA Astrophysics Data System (ADS)

Gandolfi, M.; Celardo, G. L.; Borgonovi, F.; Ferrini, G.; Avella, A.; Banfi, F.; Giannetti, C.

2017-03-01

The possibility of investigating the dynamics of solids on timescales faster than the thermalization of the internal degrees of freedom has disclosed novel non-equilibrium phenomena that have no counterpart at equilibrium. Transition metal oxides (TMOs) provide an interesting playground in which the correlations among the charges in the metal d-orbitals give rise to a wealth of intriguing electronic and thermodynamic properties involving the spin, charge, lattice and orbital orders. Furthermore, the physical properties of TMOs can be engineered at the atomic level, thus providing the platform to investigate the transport phenomena on timescales of the order of the intrinsic decoherence time of the charge excitations. Here, we review and discuss three paradigmatic examples of transient emerging properties that are expected to open new fields of research: (i) the creation of non-thermal magnetic states in spin-orbit Mott insulators; (ii) the possible exploitation of quantum paths for the transport and collection of charge excitations in heterostructures; (iii) the transient wave-like behavior of the temperature field in strongly anisotropic TMOs.

Magnetic ground state of Sr 2 IrO 4 and implications for second-harmonic generation

DOE PAGES

Di Matteo, S.; Norman, M. R.

2016-08-24

The currently accepted magnetic ground state of Sr 2IrO 4 (the -++- state) preserves inversion symmetry. This is at odds, though, with recent experiments that indicate a magnetoelectric ground state, leading to the speculation that orbital currents or more exotic magnetic multipoles might exist in this material. In this paper, we analyze various magnetic configurations and demonstrate that two of them, the magnetoelectric -+-+ state and the nonmagnetoelectric ++++ state, can explain these recent second-harmonic generation (SHG) experiments, obviating the need to invoke orbital currents. The SHG-probed magnetic order parameter has the symmetry of a parity-breaking multipole in the -+-+more » state and of a parity-preserving multipole in the ++++ state. We speculate that either might have been created by the laser pump used in the experiments. An alternative is that the observed magnetic SHG signal is a surface effect. Finally, we suggest experiments that could be performed to test these various possibilities and also address the important issue of the suppression of the RXS intensity at the L 2 edge.« less

Magnetic ground state of Sr 2 IrO 4 and implications for second-harmonic generation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Di Matteo, S.; Norman, M. R.

The currently accepted magnetic ground state of Sr 2IrO 4 (the -++- state) preserves inversion symmetry. This is at odds, though, with recent experiments that indicate a magnetoelectric ground state, leading to the speculation that orbital currents or more exotic magnetic multipoles might exist in this material. In this paper, we analyze various magnetic configurations and demonstrate that two of them, the magnetoelectric -+-+ state and the nonmagnetoelectric ++++ state, can explain these recent second-harmonic generation (SHG) experiments, obviating the need to invoke orbital currents. The SHG-probed magnetic order parameter has the symmetry of a parity-breaking multipole in the -+-+more » state and of a parity-preserving multipole in the ++++ state. We speculate that either might have been created by the laser pump used in the experiments. An alternative is that the observed magnetic SHG signal is a surface effect. Finally, we suggest experiments that could be performed to test these various possibilities and also address the important issue of the suppression of the RXS intensity at the L 2 edge.« less

Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.

PubMed

Mooßen, Oliver; Dolg, Michael

2016-06-09

The geometric and electronic structure of the recently experimentally studied molecules ZCeF2 (Z = CH2, O) was investigated by density functional theory (DFT) and wave function-based ab initio methods. Special attention was paid to the Ce-Z metal-ligand bonding, especially to the nature of the interaction between the Ce 4f and the Z 2p orbitals and the possible multiconfigurational character arising from it, as well as to the assignment of an oxidation state of Ce reflecting the electronic structure. Complete active space self-consistent field (CASSCF) calculations were performed, followed by orbital rotations in the active orbital space. The methylene compound CH2CeF2 has an open-shell singlet ground state, which is characterized by a two-configurational wave function in the basis of the strongly mixed natural CASSCF orbitals. The system can also be described in a very compact way by the dominant Ce 4f(1) C 2p(1) configuration, if nearly pure Ce 4f and C 2p orbitals are used. In the basis of these localized orbitals, the molecule is almost monoconfigurational and should be best described as a Ce(III) system. The singlet ground state of the oxygen OCeF2 complex is of closed-shell character when a monoconfigurational wave function with very strongly mixed Ce 4f and O 2p CASSCF natural orbitals is used for the description. The transformation to orbitals localized on the cerium and oxygen atoms leads to a multiconfigurational wave function and reveals characteristics of a mixed valent Ce(IV)/Ce(III) compound. Additionally, the interactions of the localized active orbitals were analyzed by evaluating the expectation values of the charge fluctuation operator and the local spin operator. The Ce 4f and C 2p orbital interaction of the CH2CeF2 compound is weakly covalent and resembles the interaction of the H 1s orbitals in a stretched hydrogen dimer. In contrast, the interaction of the localized active orbitals for OCeF2 shows ionic character. Calculated vibrational Ce-C and Ce-O stretching frequencies at the DFT, CASSCF, second-order Rayleigh-Schrödinger perturbation theory (RS2C), multireference configuration interaction (MRCI), as well as single, doubles, and perturbative triples coupled cluster (CCSD(T)) level are reported and compared to experimental infrared absorption data in a Ne and Ar matrix.

On the geometry of mixed states and the Fisher information tensor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Contreras, I., E-mail: icontrer@illinois.edu; Ercolessi, E., E-mail: ercolessi@bo.infn.it; Schiavina, M., E-mail: michele.schiavina@math.uzh.ch

2016-06-15

In this paper, we will review the co-adjoint orbit formulation of finite dimensional quantum mechanics, and in this framework, we will interpret the notion of quantum Fisher information index (and metric). Following previous work of part of the authors, who introduced the definition of Fisher information tensor, we will show how its antisymmetric part is the pullback of the natural Kostant–Kirillov–Souriau symplectic form along some natural diffeomorphism. In order to do this, we will need to understand the symmetric logarithmic derivative as a proper 1-form, settling the issues about its very definition and explicit computation. Moreover, the fibration of co-adjointmore » orbits, seen as spaces of mixed states, is also discussed.« less

Tunable spin-orbit coupling for ultracold atoms in two-dimensional optical lattices

NASA Astrophysics Data System (ADS)

Grusdt, Fabian; Li, Tracy; Bloch, Immanuel; Demler, Eugene

2017-06-01

Spin-orbit coupling (SOC) is at the heart of many exotic band structures and can give rise to many-body states with topological order. Here we present a general scheme based on a combination of microwave driving and lattice shaking for the realization of two-dimensional SOC with ultracold atoms in systems with inversion symmetry. We show that the strengths of Rashba and Dresselhaus SOC can be independently tuned in a spin-dependent square lattice. More generally, our method can be used to open gaps between different spin states without breaking time-reversal symmetry. We demonstrate that this allows for the realization of topological insulators with nontrivial spin textures closely related to the Kane-Mele model.

SU (N ) spin-wave theory: Application to spin-orbital Mott insulators

NASA Astrophysics Data System (ADS)

Dong, Zhao-Yang; Wang, Wei; Li, Jian-Xin

2018-05-01

We present the application of the SU (N ) spin-wave theory to spin-orbital Mott insulators whose ground states exhibit magnetic orders. When taking both spin and orbital degrees of freedom into account rather than projecting Hilbert space onto the Kramers doublet, which is the lowest spin-orbital locked energy levels, the SU (N ) spin-wave theory should take the place of the SU (2 ) one due to the inevitable spin-orbital multipole exchange interactions. To implement the application, we introduce an efficient general local mean-field method, which involves all local fluctuations, and develop the SU (N ) linear spin-wave theory. Our approach is tested firstly by calculating the multipolar spin-wave spectra of the SU (4 ) antiferromagnetic model. Then, we apply it to spin-orbital Mott insulators. It is revealed that the Hund's coupling would influence the effectiveness of the isospin-1 /2 picture when the spin-orbital coupling is not large enough. We further carry out the SU (N ) spin-wave calculations of two materials, α -RuCl3 and Sr2IrO4 , and find that the magnonic and spin-orbital excitations are consistent with experiments.

Thermoluminescence of meteorites and their orbits

NASA Astrophysics Data System (ADS)

Melcher, C. L.

1981-01-01

The thermoluminescence levels of 45 ordinary chondrites are measured in order to provide information on the orbital characteristics of the meteorites before impact. Glow curves of the photon emission response of powdered samples of the meteorites to temperatures up to 550 C in the natural state and following irradiation by a laboratory test dose of 110,000 rad were obtained as functions of terrestrial age and compared to those of samples of the Pribram, Lost City and Innisfree meteorites, for which accurate orbital data is available. The thermoluminescence levels in 40 out of 42 meteorites are found to be similar to those of the three control samples, indicating that the vast majority of ordinary chondrites that survive atmospheric entry have perihelia in the range 0.8-1 AU. Of the remaining two, Farmville is observed to exhibit an unusually large gradient in thermoluminescence levels with sample depth, which may be a result of a temperature gradient arising in a slowly rotating meteorite. Finally, the thermoluminescence measured in the Malakal meteorite is found to be two orders of magnitude lower than control samples, which is best explained by thermal draining by solar heating in an orbit with a perihelion distance of 0.5 to 0.6 AU.

First independent lunar gravity field solution in the framework of project GRAZIL

NASA Astrophysics Data System (ADS)

Wirnsberger, Harald; Krauss, Sandro; Klinger, Beate; Mayer-Gürr, Torsten

2017-04-01

The twin satellite mission Gravity Recovery and Interior Laboratory (GRAIL) aims to recovering the lunar gravity field by means of intersatellite Ka-band ranging (KBR) observations. In order to exploit the potential of KBR data, absolute position information of the two probes is required. Hitherto, the Graz lunar gravity field models (GrazLGM) relies on the official orbit products provided by NASA. In this contribution, we present for the first time a completely independent Graz lunar gravity field model to spherical harmonic degree and order 420. The reduced dynamic orbits of the two probes are determined using variational equations following a batch least squares differential adjustment process. These orbits are based on S-band radiometric tracking data collected by the Deep Space Network and are used for the independent GRAIL gravity field recovery. To reveal a highly accurate lunar gravity field, an integral equation approach using short orbital arcs is adopted to process the KBR data. A comparison to state-of-the-art lunar gravity models computed at NASA-GSFC, NASA-JPL and AIUB demonstrate the progress of Graz lunar gravity field models derived within the project GRAZIL.

Superconductivity and spin excitations in orbitally ordered FeSe

NASA Astrophysics Data System (ADS)

Kreisel, Andreas; Mukherjee, Shantanu; Hirschfeld, P. J.; Andersen, B. M.

We provide a band-structure with low-energy properties consistent with recent photoemission and quantum oscillations measurements on the Fe-based superconductor FeSe, including a mean-field like orbital ordering in the dxz /dyz channel, and show that this model also accounts for the temperature dependence of the measured Knight shift and the spin-relaxation rate. An RPA calculation of the dynamical spin susceptibility yields spin excitations which are peaked at wave vector (π , 0) in the 1-Fe Brillouin zone, with a broad maximum at energies of order a few meV. Furthermore, the superconducting gap structure obtained from spin fluctuation theory exhibits nodes on the electron pockets, consistent with the 'V'-shaped density of states measured by tunneling spectroscopy on this material. The redistribution of spectral weight in the superconducting state creates a (π , 0) ''neutron resonance'' as seen in recent experiments. Comparing to various experimental results, we give predictions for further studies A.K. and B.M.A. acknowledge financial support from a Lundbeckfond fellowship (Grant No. A9318). P.J.H. was partially supported by the Department of Energy under Grant No. DE-FG02-05ER46236.

Influence of electron doping on the ground state of (Sr 1-xLa x) 2IrO 4

DOE PAGES

Chen, Xiang; Hogan, Tom; Walkup, D.; ...

2015-08-17

The evolution of the electronic properties of electron-doped (Sr 1-xLa x) 2IrO 4 is experimentally explored as the doping limit of La is approached. As electrons are introduced, the electronic ground state transitions from a spin-orbit Mott phase into an electronically phase separated state, where long-range magnetic order vanishes beyond x = 0:02 and charge transport remains percolative up to the limit of La substitution (x =0:06). In particular, the electronic ground state remains inhomogeneous even beyond the collapse of the parent state's long-range antiferromagnetic order, while persistent short-range magnetism survives up to the highest La-substitution levels. Furthermore, as electronsmore » are doped into Sr 2IrO 4, we observe the appearance of a low temperature magnetic glass-like state intermediate to the complete suppression of antiferromagnetic order. Universalities and di erences in the electron-doped phase diagrams of single layer and bilayer Ruddlesden-Popper strontium iridates are discussed.« less

Probable Rotation States of Rocket Bodies in Low Earth Orbit

NASA Technical Reports Server (NTRS)

Ojakangas, Gregory W.; Anz-Meador, P.; Cowardin, H.

2012-01-01

In order for Active Debris Removal to be accomplished, it is critically important to understand the probable rotation states of orbiting, spent rocket bodies. As compared to the question of characterizing small unresolved debris, in this problem there are several advantages: (1) objects are of known size, mass, shape and color, (2) they have typically been in orbit for a known period of time, (3) they are large enough that resolved images may be obtainable for verification of predicted orientation, and (4) the dynamical problem is simplified to first order by largely cylindrical symmetry. It is also nearly certain for realistic rocket bodies that internal friction is appreciable in the case where residual liquid or, to a lesser degree, unconsolidated solid fuels exist. Equations of motion have been developed for this problem in which internal friction as well as torques due to solar radiation, magnetic induction, and gravitational gradient are included. In the case of pure cylindrical symmetry, the results are compared to analytical predictions patterned after the standard approach for analysis of symmetrical tops. This is possible because solar radiation and gravitational torques may be treated as conservative. Agreement between results of both methods ensures their mutual validity. For monotone symmetric cylinders, solar radiation torque vanishes if the center of mass resides at the geometric center of the object. Results indicate that in the absence of solar radiation effects, rotation states tend toward an equilibrium configuration in which rotation is about the axis of maximum inertia, with the axis of minimum inertia directed toward the center of the earth. Solar radiation torque introduces a modification to this orientation. The equilibrium state is asymptotically approached within a characteristic timescale given by a simple ratio of relevant characterizing parameters for the body in question. Light curves are simulated for the expected asymptotic final rotation states of model objects, and these are compared to data derived from physical models of the same objects, tested in the Optical Measurements Center at JSC. Comparison to relevant light curves from actual orbiting rocket bodies are also performed, and diagnostic features of such curves are examined.

Tuning the Ground State Symmetry of Acetylenyl Radicals

PubMed Central

2015-01-01

The lowest excited state of the acetylenyl radical, HCC, is a 2Π state, only 0.46 eV above the ground state, 2Σ+. The promotion of an electron from a π bond pair to a singly occupied σ hybrid orbital is all that is involved, and so we set out to tune those orbital energies, and with them the relative energetics of 2Π and 2Σ+ states. A strategy of varying ligand electronegativity, employed in a previous study on substituted carbynes, RC, was useful, but proved more difficult to apply for substituted acetylenyl radicals, RCC. However, π-donor/acceptor substitution is effective in modifying the state energies. We are able to design molecules with 2Π ground states (NaOCC, H2NCC (2A″), HCSi, FCSi, etc.) and vary the 2Σ+–2Π energy gap over a 4 eV range. We find an inconsistency between bond order and bond dissociation energy measures of the bond strength in the Si-containing molecules; we provide an explanation through an analysis of the relevant potential energy curves. PMID:27162981

Spin quenching assisted by a strongly anisotropic compression behavior in MnP

NASA Astrophysics Data System (ADS)

Han, Fei; Wang, Di; Wang, Yonggang; Li, Nana; Bao, Jin-Ke; Li, Bing; Botana, Antia S.; Xiao, Yuming; Chow, Paul; Chung, Duck Young; Chen, Jiuhua; Wan, Xiangang; Kanatzidis, Mercouri G.; Yang, Wenge; Mao, Ho-Kwang

2018-02-01

We studied the crystal structure and spin state of MnP under high pressure with synchrotron x-ray diffraction and x-ray emission spectroscopy (XES). MnP has an exceedingly strong anisotropy in compressibility, with the primary compressible direction along the b axis of the Pnma structure. XES reveals a pressure-driven quenching of the spin state in MnP. First-principles calculations suggest that the strongly anisotropic compression behavior significantly enhances the dispersion of the Mn d-orbitals and the splitting of the d-orbital levels compared to the hypothetical isotropic compression behavior. Thus, we propose spin quenching results mainly from the significant enhancement of the itinerancy of d electrons and partly from spin rearrangement occurring in the split d-orbital levels near the Fermi level. This explains the fast suppression of magnetic ordering in MnP under high pressure. The spin quenching lags behind the occurrence of superconductivity at ˜8 GPa implying that spin fluctuations govern the electron pairing for superconductivity.

Spin quenching assisted by a strongly anisotropic compression behavior in MnP

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, Fei; Wang, Di; Wang, Yonggang

We studied the crystal structure and spin state of MnP under high pressure with synchrotron X-ray diffraction and X-ray emission spectroscopy. MnP has an exceedingly strong anisotropy in compressibility, with the primary compressible direction along the b axis of the Pnma structure. X-ray emission spectroscopy reveals a pressure-driven quenching of the spin state in MnP. First-principles calculations suggest that the strongly anisotropic compression behavior significantly enhances the dispersion of the Mn d-orbitals and the splitting of the d-orbital levels compared to the hypothetical isotropic compression behavior. Thus, we propose spin quenching results mainly from the significant enhancement of the itinerancymore » of d electrons and partly from spin rearrangement occurring in the split d-orbital levels near the Fermi level. This explains the fast suppression of magnetic ordering in MnP under high pressure. The spin quenching lags behind the occurrence of superconductivity at ~8 GPa implying that spin fluctuations govern the electron pairing for superconductivity.« less

Linear analysis of the evolution of nearly polar low-mass circumbinary discs

NASA Astrophysics Data System (ADS)

Lubow, Stephen H.; Martin, Rebecca G.

2018-01-01

In a recent paper Martin & Lubow showed through simulations that an initially tilted disc around an eccentric binary can evolve to polar alignment in which the disc lies perpendicular to the binary orbital plane. We apply linear theory to show both analytically and numerically that a nearly polar aligned low-mass circumbinary disc evolves to polar alignment and determine the alignment time-scale. Significant disc evolution towards the polar state around moderately eccentric binaries can occur for typical protostellar disc parameters in less than a typical disc lifetime for binaries with orbital periods of order 100 yr or less. Resonant torques are much less effective at truncating the inner parts of circumbinary polar discs than the inner parts of coplanar discs. For polar discs, they vanish for a binary eccentricity of unity. The results agree with the simulations in showing that discs can evolve to a polar state. Circumbinary planets may then form in such discs and reside on polar orbits.

Long term variability of Cygnus X-1. VII. Orbital variability of the focussed wind in Cyg X-1/HDE 226868 system

NASA Astrophysics Data System (ADS)

Grinberg, V.; Leutenegger, M. A.; Hell, N.; Pottschmidt, K.; Böck, M.; García, J. A.; Hanke, M.; Nowak, M. A.; Sundqvist, J. O.; Townsend, R. H. D.; Wilms, J.

2015-04-01

Binary systems with an accreting compact object offer a unique opportunity to investigate the strong, clumpy, line-driven winds of early-type supergiants by using the compact object's X-rays to probe the wind structure. We analyze the two-component wind of HDE 226868, the O9.7Iab giant companion of the black hole Cyg X-1, using 4.77 Ms Rossi X-ray Timing Explorer (RXTE) observations of the system taken over the course of 16 years. Absorption changes strongly over the 5.6 d binary orbit, but also shows a large scatter at a given orbital phase, especially at superior conjunction. The orbital variability is most prominent when the black hole is in the hard X-ray state. Our data are poorer for the intermediate and soft state, but show signs for orbital variability of the absorption column in the intermediate state. We quantitatively compare the data in the hard state to a toy model of a focussed Castor-Abbott-Klein wind: as it does not incorporate clumping, the model does not describe the observations well. A qualitative comparison to a simplified simulation of clumpy winds with spherical clumps shows good agreement in the distribution of the equivalent hydrogen column density for models with a porosity length on the order of the stellar radius at inferior conjunction; we conjecture that the deviations between data and model at superior conjunction could either be due to lack of a focussed wind component in the model or to a more complicated clump structure. Appendix A is available in electronic form at http://www.aanda.org

Long term variability of Cygnus X-1: VII. Orbital variability of the focussed wind in Cyg X-1/HDE 226868 system

DOE PAGES

Grinberg, V.; Leutenegger, M. A.; Hell, N.; ...

2015-04-16

Binary systems with an accreting compact object offer a unique opportunity to investigate the strong, clumpy, line-driven winds of early-type supergiants by using the compact object’s X-rays to probe the wind structure. In this paper, we analyze the two-component wind of HDE 226868, the O9.7Iab giant companion of the black hole Cyg X-1, using 4.77 Ms Rossi X-ray Timing Explorer (RXTE) observations of the system taken over the course of 16 years. Absorption changes strongly over the 5.6 d binary orbit, but also shows a large scatter at a given orbital phase, especially at superior conjunction. The orbital variability ismore » most prominent when the black hole is in the hard X-ray state. Our data are poorer for the intermediate and soft state, but show signs for orbital variability of the absorption column in the intermediate state. We quantitatively compare the data in the hard state to a toy model of a focussed Castor-Abbott-Klein wind: as it does not incorporate clumping, the model does not describe the observations well. Finally, a qualitative comparison to a simplified simulation of clumpy winds with spherical clumps shows good agreement in the distribution of the equivalent hydrogen column density for models with a porosity length on the order of the stellar radius at inferior conjunction; we conjecture that the deviations between data and model at superior conjunction could either be due to lack of a focussed wind component in the model or to a more complicated clump structure.« less

Extension of the KLI approximation toward the exact optimized effective potential.

PubMed

Iafrate, G J; Krieger, J B

2013-03-07

The integral equation for the optimized effective potential (OEP) is utilized in a compact form from which an accurate OEP solution for the spin-unrestricted exchange-correlation potential, Vxcσ, is obtained for any assumed orbital-dependent exchange-correlation energy functional. The method extends beyond the Krieger-Li-Iafrate (KLI) approximation toward the exact OEP result. The compact nature of the OEP equation arises by replacing the integrals involving the Green's function terms in the traditional OEP equation by an equivalent first-order perturbation theory wavefunction often referred to as the "orbital shift" function. Significant progress is then obtained by solving the equation for the first order perturbation theory wavefunction by use of Dalgarno functions which are determined from well known methods of partial differential equations. The use of Dalgarno functions circumvents the need to explicitly address the Green's functions and the associated problems with "sum over states" numerics; as well, the Dalgarno functions provide ease in dealing with inherent singularities arising from the origin and the zeros of the occupied orbital wavefunctions. The Dalgarno approach for finding a solution to the OEP equation is described herein, and a detailed illustrative example is presented for the special case of a spherically symmetric exchange-correlation potential. For the case of spherical symmetry, the relevant Dalgarno function is derived by direct integration of the appropriate radial equation while utilizing a user friendly method which explicitly treats the singular behavior at the origin and at the nodal singularities arising from the zeros of the occupied states. The derived Dalgarno function is shown to be an explicit integral functional of the exact OEP Vxcσ, thus allowing for the reduction of the OEP equation to a self-consistent integral equation for the exact exchange-correlation potential; the exact solution to this integral equation can be determined by iteration with the natural zeroth order correction given by the KLI exchange-correlation potential. Explicit analytic results are provided to illustrate the first order iterative correction beyond the KLI approximation. The derived correction term to the KLI potential explicitly involves spatially weighted products of occupied orbital densities in any assumed orbital-dependent exchange-correlation energy functional; as well, the correction term is obtained with no adjustable parameters. Moreover, if the equation for the exact optimized effective potential is further iterated, one can obtain the OEP as accurately as desired.

Extension of the KLI approximation toward the exact optimized effective potential

NASA Astrophysics Data System (ADS)

Iafrate, G. J.; Krieger, J. B.

2013-03-01

The integral equation for the optimized effective potential (OEP) is utilized in a compact form from which an accurate OEP solution for the spin-unrestricted exchange-correlation potential, Vxcσ, is obtained for any assumed orbital-dependent exchange-correlation energy functional. The method extends beyond the Krieger-Li-Iafrate (KLI) approximation toward the exact OEP result. The compact nature of the OEP equation arises by replacing the integrals involving the Green's function terms in the traditional OEP equation by an equivalent first-order perturbation theory wavefunction often referred to as the "orbital shift" function. Significant progress is then obtained by solving the equation for the first order perturbation theory wavefunction by use of Dalgarno functions which are determined from well known methods of partial differential equations. The use of Dalgarno functions circumvents the need to explicitly address the Green's functions and the associated problems with "sum over states" numerics; as well, the Dalgarno functions provide ease in dealing with inherent singularities arising from the origin and the zeros of the occupied orbital wavefunctions. The Dalgarno approach for finding a solution to the OEP equation is described herein, and a detailed illustrative example is presented for the special case of a spherically symmetric exchange-correlation potential. For the case of spherical symmetry, the relevant Dalgarno function is derived by direct integration of the appropriate radial equation while utilizing a user friendly method which explicitly treats the singular behavior at the origin and at the nodal singularities arising from the zeros of the occupied states. The derived Dalgarno function is shown to be an explicit integral functional of the exact OEP Vxcσ, thus allowing for the reduction of the OEP equation to a self-consistent integral equation for the exact exchange-correlation potential; the exact solution to this integral equation can be determined by iteration with the natural zeroth order correction given by the KLI exchange-correlation potential. Explicit analytic results are provided to illustrate the first order iterative correction beyond the KLI approximation. The derived correction term to the KLI potential explicitly involves spatially weighted products of occupied orbital densities in any assumed orbital-dependent exchange-correlation energy functional; as well, the correction term is obtained with no adjustable parameters. Moreover, if the equation for the exact optimized effective potential is further iterated, one can obtain the OEP as accurately as desired.

Study of Energy Loss Mechanisms in the BPT-4000 Hall Thruster

DTIC Science & Technology

2003-06-30

Aerojet has developed a high performance multi-mode flightweight Hall thruster for orbit raising and stationkeeping on geo-synchronous satellites. In...order to further understand and improve upon the performance of this state of the art Hall thruster and other next generation thrusters being planned

Symmetry properties of the configuration interaction space in relation to one- and two-particle operators: The splitting theorem

NASA Astrophysics Data System (ADS)

Živković, Tomislav P.

1984-09-01

The configuration interaction (CI) space Xn built upon n electrons moving over 2n orthonormalized orbitals χi is considered. It is shown that the space Xn splits into two complementary subspaces X+n and X-n having special properties: each state Ψ+∈X+n and Ψ-∈X-n is ``alternantlike'' in the sense that it has a uniform charge density distribution over all orbitals χi and vanishing bond-orders between all orbitals of the same parity. In addition, matrix elements Γ(ij;kl) of a two-particle density matrix vanish whenever four distinct orbitals are involved and there is an odd number of orbitals of the same parity. Further, Γ(ij;lj)=γ(il)/4 ( j≠i,l), whenever (i) and (l) are of different parity. This last relation shows the connection between a two-particle (Γ) and a one-particle (γ) density matrix. ``Elementary'' alternant and antialternant operators are identified. These operators connect either only the states in the same subspace, or only the states in different subspaces, and each one- and two-particle symmetric operator can be represented by their linear combination. Alternant Hamiltonians, which can be represented as linear combinations of elementary alternant operators, have alternantlike eigenstates. It is also shown that each symmetric Hamiltonian possessing alternantlike eigenstates can be represented as such a linear combination. In particular, the PPP Hamiltonian describing an alternant hydrocarbon system is such a case. Complementary subspaces X+n and X-n can be explicitly constructed using the so-called regular resonance structures (RRS's) which are normalized determinants containing mutually disjunct bond orbitals. Expressions for the derivation of matrix elements of one- and two-particle operators between different RRS's are also derived.

Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

Ammonia adopts sp(3) hybridization (HNH bond angle 108°) whereas the other members of the XH3 series PH3, AsH3, SbH3, and BiH3 instead prefer octahedral bond angles of 90-93°. We use a recently developed general diabatic description for closed-shell chemical reactions, expanded to include Rydberg states, to understand the geometry, spectroscopy and inversion reaction profile of these molecules, fitting its parameters to results from Equation of Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) calculations using large basis sets. Bands observed in the one-photon absorption spectrum of NH3 at 18.3 eV, 30 eV, and 33 eV are reassigned from Rydberg (formally forbidden) double excitations to valence single-excitation resonances. Critical to the analysis is the inclusion of all three electronic states in which two electrons are placed in the lone-pair orbital n and/or the symmetric valence σ* antibonding orbital. An illustrative effective two-state diabatic model is also developed containing just three parameters: the resonance energy driving the high-symmetry planar structure, the reorganization energy opposing it, and HXH bond angle in the absence of resonance. The diabatic orbitals are identified as sp hybrids on X; for the radical cations XH3(+) for which only 2 electronic states and one conical intersection are involved, the principle of orbital following dictates that the bond angle in the absence of resonance is acos(-1/5) = 101.5°. The multiple states and associated multiple conical intersection seams controlling the ground-state structure of XH3 renormalize this to acos[3 sin(2)(2(1/2)atan(1/2))/2 - 1/2] = 86.7°. Depending on the ratio of the resonance energy to the reorganization energy, equilibrium angles can vary from these limiting values up to 120°, and the anomalously large bond angle in NH3 arises because the resonance energy is unexpectedly large. This occurs as the ordering of the lowest Rydberg orbital and the σ* orbital swap, allowing Rydbergization to compresses σ* to significantly increase the resonance energy. Failure of both the traditional and revised versions of the valence-shell electron-pair repulsion (VSEPR) theory to explain the ground-state structures in simple terms is attributed to exclusion of this key physical interaction.

Cluster-Glass Phase in Pyrochlore X Y Antiferromagnets with Quenched Disorder

NASA Astrophysics Data System (ADS)

Andrade, Eric C.; Hoyos, José A.; Rachel, Stephan; Vojta, Matthias

2018-03-01

We study the impact of quenched disorder (random exchange couplings or site dilution) on easy-plane pyrochlore antiferromagnets. In the clean system, order by disorder selects a magnetically ordered state from a classically degenerate manifold. In the presence of randomness, however, different orders can be chosen locally depending on details of the disorder configuration. Using a combination of analytical considerations and classical Monte Carlo simulations, we argue that any long-range-ordered magnetic state is destroyed beyond a critical level of randomness where the system breaks into magnetic domains due to random exchange anisotropies, becoming, therefore, a glass of spin clusters, in accordance with the available experimental data. These random anisotropies originate from off-diagonal exchange couplings in the microscopic Hamiltonian, establishing their relevance to other magnets with strong spin-orbit coupling.

Lunar far side surface navigation using Linked Autonomous Interplanetary Satellite Orbit Navigation (LiAISON)

NASA Astrophysics Data System (ADS)

Hesar, Siamak G.; Parker, Jeffrey S.; Leonard, Jason M.; McGranaghan, Ryan M.; Born, George H.

2015-12-01

We study the application of Linked Autonomous Interplanetary Satellite Orbit Navigation (LiAISON) to track vehicles on the far side of the lunar surface. The LiAISON architecture is demonstrated to achieve accurate orbit determination solutions for various mission scenarios in the Earth-Moon system. Given the proper description of the force field, LiAISON is capable of producing absolute orbit determination solutions using relative satellite-to-satellite tracking observations alone. The lack of direct communication between Earth-based tracking stations and the far side of the Moon provides an ideal opportunity for implementing LiAISON. This paper presents a novel approach to use the LiAISON architecture to perform autonomous navigation of assets on the lunar far side surface. Relative measurements between a spacecraft placed in an EML-2 halo orbit and lunar surface asset(s) are simulated and processed. Comprehensive simulation results show that absolute states of the surface assets are observable with an achieved accuracy of the position estimate on the order of tens of meters.

Emergent odd-parity multipoles and magnetoelectric effects on a diamond structure: Implication for the 5 d transition metal oxides A OsO4 (A =K ,Rb, and Cs)

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

2018-01-01

We report our theoretical predictions on the linear magnetoelectric (ME) effects originating from odd-parity multipoles associated with spontaneous spin and orbital ordering on a diamond structure. We derive a two-orbital model for d electrons in eg orbitals by including the effective spin-orbit coupling which arises from the mixing between eg and t2 g orbitals. We show that the model acquires a net antisymmetric spin-orbit coupling once staggered spin and orbital orders occur spontaneously. The staggered orders are accompanied by odd-parity multipoles: magnetic monopole, quadrupoles, and toroidal dipoles. We classify the types of the odd-parity multipoles according to the symmetry of the spin and orbital orders. Furthermore, by computing the ME tensor using the linear response theory, we show that the staggered orders induce a variety of the linear ME responses. We elaborate all possible ME responses for each staggered order, which are useful to identify the order parameter and to detect the odd-parity multipoles by measuring the ME effects. We also elucidate the effect of lowering symmetry by a tetragonal distortion, which leads to richer ME responses. The implications of our results are discussed for the 5 d transition metal oxides, A OsO4 (A =K,Rb, and Cs) , in which the order parameters are not fully identified.

Cryogenic thermal system analysis for orbital propellant depot

NASA Astrophysics Data System (ADS)

Chai, Patrick R.; Wilhite, Alan W.

2014-09-01

In any manned mission architecture, upwards of seventy percent of all payload delivered to orbit is propellant, and propellant mass fraction dominates almost all transportation segments of any mission requiring a heavy lift launch system like the Saturn V. To mitigate this, the use of an orbital propellant depot has been extensively studied. In this paper, a thermal model of an orbital propellant depot is used to examine the effects of passive and active thermal management strategies. Results show that an all passive thermal management strategy results in significant boil-off for both hydrogen and oxygen. At current launch vehicle prices, these boil-offs equate to millions of dollars lost per month. Zero boil-off of propellant is achievable with the use of active cryocoolers; however, the cooling power required to produce zero-boil-off is an order of magnitude higher than current state-of-the-art cryocoolers. This study shows a zero-boil-off cryocooler minimum power requirement of 80-100 W at 80 K for liquid oxygen, and 100-120 W at 20 K for liquid hydrogen for a representative Near-Earth Object mission. Research and development effort is required to improve the state-of-the-arts in-space cryogenic thermal management.

Relative motion of orbiting satellites

NASA Technical Reports Server (NTRS)

Eades, J. B., Jr.

1972-01-01

The relative motion problem is analyzed, as a linearized case, and as a numerically determined solution to provide a time history of the geometries representing the motion state. The displacement history and the hodographs for families of solutions are provided, analytically and graphically, to serve as an aid to understanding this problem area. Linearized solutions to relative motion problems of orbiting particles are presented for the impulsive and fixed thrust cases. Second order solutions are described to enhance the accuracy of prediction. A method was developed to obtain accurate, numerical solutions to the intercept and rendezvous problem; and, special situations are examined. A particular problem related to relative motions, where the motion traces develop a cusp, is examined in detail. This phenomenon is found to be dependent on a particular relationship between orbital eccentricity and the inclination between orbital planes. These conditions are determined, and, example situations are presented and discussed.

Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet.

PubMed

Zhang, Haijun; Li, Yafei; Hou, Jianhou; Du, Aijun; Chen, Zhongfang

2016-10-12

By introducing the commonly utilized Fe atoms into a two-dimensional (2D) honeycomb boron network, we theoretically designed a new Dirac material of FeB 2 monolayer with a Fermi velocity in the same order of graphene. The electron transfer from Fe atoms to B networks not only effectively stabilizes the FeB 2 networks but also leads to the strong interaction between the Fe and B atoms. The Dirac state in FeB 2 system primarily arises from the Fe d orbitals and hybridized orbital from Fe-d and B-p states. The newly predicted FeB 2 monolayer has excellent dynamic and thermal stabilities and is also the global minimum of 2D FeB 2 system, implying its experimental feasibility. Our results are beneficial to further uncovering the mechanism of the Dirac cones and providing a feasible strategy for Dirac materials design.

High-order moments of spin-orbit energy in a multielectron configuration

NASA Astrophysics Data System (ADS)

Na, Xieyu; Poirier, M.

2016-07-01

In order to analyze the energy-level distribution in complex ions such as those found in warm dense plasmas, this paper provides values for high-order moments of the spin-orbit energy in a multielectron configuration. Using second-quantization results and standard angular algebra or fully analytical expressions, explicit values are given for moments up to 10th order for the spin-orbit energy. Two analytical methods are proposed, using the uncoupled or coupled orbital and spin angular momenta. The case of multiple open subshells is considered with the help of cumulants. The proposed expressions for spin-orbit energy moments are compared to numerical computations from Cowan's code and agree with them. The convergence of the Gram-Charlier expansion involving these spin-orbit moments is analyzed. While a spectrum with infinitely thin components cannot be adequately represented by such an expansion, a suitable convolution procedure ensures the convergence of the Gram-Charlier series provided high-order terms are accounted for. A corrected analytical formula for the third-order moment involving both spin-orbit and electron-electron interactions turns out to be in fair agreement with Cowan's numerical computations.

Laser Spectroscopy and Density Functional Study on Niobium Dimer Cation

NASA Astrophysics Data System (ADS)

Aydin, Metin; Lombardi, John R.

2009-06-01

Resonant multiphoton fragmentation spectra of niobium dimer cation (Nb2+) have been obtained by utilizing laser vaporization of a Nb metal target. Ions are mass-selected with a time-of-flight mass spectrometer followed by a mass gate, then fragmented with a pulsed dye laser, and the resulting fragment ions are detected with a second time-of-flight reflectron mass spectrometer and multichannel plate. Photon resonances are detected by monitoring ion current as a function of fragmentation laser wavelength. A rich, but complex spectrum of the cation is obtained. The bands display a characteristic multiplet structure that may be interpreted as due to transitions from the ground state X^{4}{Σ}^{-}({Ω}g) to several excited states, X^{4}{Π}({Ω}u) and X^{4}{Σ}(^{-}{Ω}u). The ground state X^{4}{Σ}^{-}({Ω}g) is derived from the electron configuration ({π}{_u})^{4} (1{σ}{_g})^{2}(2{σ}{_g})^{1} ({δ}{_g})^{2}. The two spin-orbit components are split by 145 cm^{-1} due to a strong second-order isoconfigurational spin-orbit interaction with the low-lying ^{2}{Σ}^{+}({Ω}g) state. The vibrational frequencies of the ground sate and the excited state of Nb2+ are identified as well as molecular spin-orbit constants (A{_S}{_O}) in the excited state. The electronic structure of niobium dimer cation was investigated using density functional theory. For the electronic ground state, the predicted spectroscopic properties were in good agreement with experiment. Calculations on excited states reveal congested manifolds of quartet and doublet electronic states in the range 0-30,000 cm^{-1}, reflecting the multitude of possible electronic promotions among the 4d- and 5s-based molecular orbitals. Comparisons are drawn between Nb^{+}{_2} and the prevalent isoelectronic molecules V^{+}{_2}/NbV^{+}/Nb{_2}/V{_2}/NbV. M. Aydin and John R. Lombardi J. Phys. Chem. A. xx XXXX 2009.

Theoretical Study on the Photoelectron Spectra of Ln(COT)2-: Lanthanide Dependence of the Metal-Ligand Interaction.

PubMed

Nakajo, Erika; Masuda, Tomohide; Yabushita, Satoshi

2016-12-08

We have performed a theoretical analysis of the recently reported photoelectron (PE) spectra of the series of sandwich complex anions Ln(COT) 2 - (Ln = La-Lu, COT = 1,3,5,7-cyclooctatetraene), focusing on the Ln dependence of the vertical detachment energies. For most Ln, the π molecular orbitals, largely localized on the COT ligands, have the energy order of e 1g < e 1u < e 2g < e 2u as in the actinide analogues, reflecting the substantial orbital interaction with the Ln 5d and 5p orbitals. Thus, it would be expected that the lanthanide contraction would increase the orbital interaction so that the overlaps between the COT π and Ln atomic orbitals tend to increase across the series. However, the PE spectra and theoretical calculations were not consistent with this expectation, and the details have been clarified in this study. Furthermore, the energy level splitting patterns of the anion and neutral complexes have been studied by multireference ab initio methods, and the X peak splittings observed in the PE spectra only for the middle-range Ln complexes were found to be due to the specific interaction between the Ln 4f and ligand π orbitals of the neutral complexes in e 2u symmetry. Because the magnitude of this 4f-ligand interaction depends critically on the final state 4f electron configuration and the spin state, a significant Ln dependence in the PE spectra is explained.

Investigating the intersystem crossing rate and triplet quantum yield of Protoporphyrin IX by means of pulse train fluorescence technique

NASA Astrophysics Data System (ADS)

Gotardo, Fernando; Cocca, Leandro H. Z.; Acunha, Thiago V.; Longoni, Ana; Toldo, Josene; Gonçalves, Paulo F. B.; Iglesias, Bernardo A.; De Boni, Leonardo

2017-04-01

Photophysical investigations of PPIX were described in order to determine the triplet conversion efficiency. Time resolved fluorescence and pulse train fluorescence were employed to characterize the main mechanism responsible for deactivation of the first singlet excited state (excited singlet and triplet states). Single pulse and Z-Scan analysis were employed to measure the singlet excited state absorption cross-sections. Theoretical calculations were performed in order to get some properties of PPIX in ground state, first singlet and triplet excited state. A TD-DFT result shows a great possibility of ISC associated to out-of-plane distortions in porphyrinic ring. Furthermore, the B and Q bands in the calculated spectrum are assigned to the four frontier molecular orbitals as proposed by Gouterman for free-based porphyrins.

SIMBOL-X: A Formation Flying Mission on HEO for Exploring the Universe

NASA Technical Reports Server (NTRS)

Gamet, Philippe; Epenoy, R.; Salcedo, C.

2007-01-01

SIMBOL-X is a high energy new generation telescope covering by a single instrument a continuous energy range starting at classical X-rays and extending to hard X-rays, i.e. from 0.5 to 80 keV. It is using in this field a focalizing payload which until now was used for energy below 10 keV only, via the construction of a telescope distributed on two satellites flying in formation. SIMBOL-X permits a gain of two orders of magnitude in sensibility and spatial resolution in comparison to state of the art hard X-rays instruments. The mirror satellite will be in free flight on a high elliptical orbit and will target the object to observe very precisely, thus focusing the hard X-ray emission thanks to this mirror module. At the focal point area which is situated 20 meters behind the mirror satellite, the detector satellite maintains its position on a forced orbit thanks to a radio link with the mirror satellite and a lateral displacement sensor using a beam emitted onboard the mirror satellite. This configuration is said "formation flying". The location of the detector satellite shall be very finely tuned as it carries the focal plane of this distributed telescope. To provide science measurements, the Simbol-X orbit has been chosen High elliptic (HEO), which means elliptical orbit with a high perigee altitude. Preliminary studies where made with an orbit with an altitude of the perigee of 44000km and altitude of the apogee of 253000km. The orbit was seven days ground track repeated in order to maintain a perigee pass over the Malindi ground station to download scientific telemetry. But as studies went on, difficulties in mass budget, link budget, perigee maintenance and formation flying maintenance were raised. This was mainly due to the vicinity of the Moon and its disturbing effect on the satellites orbits. Alternative orbits have been proposed in order to demonstrate the feasibility of the mission. The problematic of bringing the two satellites from their injection orbit to their operational orbit 20 m apart from each other and then maintain this configuration is very challenging. It requires theoretical development of the relative motion between two satellites in high eccentric orbit with large differential disturbance on the two bodies. This paper will present the mission analysis for the Simbol-X satellites with the complex problematic of doing formation flying in high elliptic orbit.

Structure and magnetic ground states of spin-orbit coupled compound alpha-RuCl3

NASA Astrophysics Data System (ADS)

Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Mandrus, David; Stone, Matthew; Aczel, Adam; Li, Ling; Yiu, Yuen; Lumsden, Mark; Chakoumakos, Bryan; Tennant, Alan; Nagler, Stephen

2015-03-01

The layered material alpha-RuCl3 is composed of stacks of weakly coupled honeycomb lattices of octahedrally coordinated Ru3 + ions. The Ru ion ground state has 5 d electrons in the low spin state, with spin-orbit coupling very strong compared to other terms in the single ion Hamiltonian. The material is therefore an excellent candidate for investigating possible Heisenberg-Kitaev physics. In addition, this compound is very amenable to investigation by neutron scattering to explore the magnetic ground state and excitations in detail. In this talk, we discuss the synthesis of phase-pure alpha-RuCl3 and the characterization of the magnetization, susceptibility, and heat-capacity. We also report neutron diffraction on both powder and single crystal alpha-RuCl3, identifying the low temperature magnetic order observed in the material. The results, when compared to theoretical calculations, shed light on the relative importance of Kitaev and Heisenberg terms in the Hamiltonian. The research is supported by the DOE BES Scientific User Facility Division.

Orbital liquid in three-dimensional mott insulator: LaTiO3

PubMed

Khaliullin; Maekawa

2000-10-30

We present a theory of spin and orbital states in Mott insulator LaTiO3. The spin-orbital superexchange interaction between d(1)(t(2g)) ions in cubic crystal suffers from a pathological degeneracy of orbital states at the classical level. Quantum effects remove this degeneracy and result in the formation of the coherent ground state, in which the orbital moment of t(2g) level is fully quenched. We find a finite gap for orbital excitations. Such a disordered state of local degrees of freedom on unfrustrated, simple cubic lattice is highly unusual. Orbital liquid state naturally explains observed anomalies of LaTiO3.

Orbit Determination and Maneuver Detection Using Event Representation with Thrust-Fourier-Coefficients

NASA Astrophysics Data System (ADS)

Lubey, D.; Ko, H.; Scheeres, D.

The classical orbit determination (OD) method of dealing with unknown maneuvers is to restart the OD process with post-maneuver observations. However, it is also possible to continue the OD process through such unknown maneuvers by representing those unknown maneuvers with an appropriate event representation. It has been shown in previous work (Ko & Scheeres, JGCD 2014) that any maneuver performed by a satellite transitioning between two arbitrary orbital states can be represented as an equivalent maneuver connecting those two states using Thrust-Fourier-Coefficients (TFCs). Event representation using TFCs rigorously provides a unique control law that can generate the desired secular behavior for a given unknown maneuver. This paper presents applications of this representation approach to orbit prediction and maneuver detection problem across unknown maneuvers. The TFCs are appended to a sequential filter as an adjoint state to compensate unknown perturbing accelerations and the modified filter estimates the satellite state and thrust coefficients by processing OD across the time of an unknown maneuver. This modified sequential filter with TFCs is capable of fitting tracking data and maintaining an OD solution in the presence of unknown maneuvers. Also, the modified filter is found effective in detecting a sudden change in TFC values which indicates a maneuver. In order to illustrate that the event representation approach with TFCs is robust and sufficiently general to be easily adjustable, different types of measurement data are processed with the filter in a realistic LEO setting. Further, cases with mis-modeling of non-gravitational force are included in our study to verify the versatility and efficiency of our presented algorithm. Simulation results show that the modified sequential filter with TFCs can detect and estimate the orbit and thrust parameters in the presence of unknown maneuvers with or without measurement data during maneuvers. With no measurement data during maneuvers, the modified filter with TFCs uses an existing pre-maneuver orbit solution to compute a post-maneuver orbit solution by forcing TFCs to compensate for an unknown maneuver. With observation data available during maneuvers, maneuver start time and stop time is determined

Generations of even-order harmonics from vibrating H2+ and T2+ in the rising and falling parts of the laser field

NASA Astrophysics Data System (ADS)

Feng, Liqiang; Kapteyn, Henry J.; Feng, April Y.

2018-04-01

The generations of the even-order harmonics from H2+ and one of its isotope T2+ have been theoretically investigated beyond the Born-Oppenheimer approximation. Normally, the high-order harmonic generation (HHG) only contains odd-order harmonics for the orbital symmetry along the direction of laser polarization. Here, we showed that due to asymmetric harmonic emission (asymmetric half-wave profile), the even-order harmonics can be generated in the rising and the falling part of the laser field. In detail, in the lower initial vibrational state, the even-order harmonics main come from the falling part of the laser field; while as the initial vibrational state increases, the identified even-order harmonics in the falling part of the laser field are decreased; while some other even-order harmonics coming from the rising part of the laser field can be produced. The interesting phenomena have been proved through studying the spatial distributions and the time profiles of the HHG.

Observation of orbital order in the half-filled 4 f Gd compound

DOE PAGES

Jang, H.; Kang, B. Y.; Cho, B. K.; ...

2016-11-18

Half-filled electron systems, even with the maximized spin angular moment, have been given little attention because of their zero-orbital angular moment according to Hund’s rule. Nevertheless, there are several measurements that show evidence of a nonzero orbital moment as well as spin-orbit coupling. Here we report for the first time the orbital order in a half-filled 4f-electron system GdB 4, using the resonant soft x-ray scattering at Gd M 4,5-edges. Furthermore, we discovered that the development of this orbital order is strongly coupled with the antiferromagnetic spin order. Lastly, these results clearly demonstrate that even in half-filled electron systems themore » orbital angular moment can be an important parameter to describe material properties, and may provide significant opportunities for tailoring new correlated electron systems.« less

Observation of orbital order in the half-filled 4 f Gd compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jang, H.; Kang, B. Y.; Cho, B. K.

Half-filled electron systems, even with the maximized spin angular moment, have been given little attention because of their zero-orbital angular moment according to Hund’s rule. Nevertheless, there are several measurements that show evidence of a nonzero orbital moment as well as spin-orbit coupling. Here we report for the first time the orbital order in a half-filled 4f-electron system GdB 4, using the resonant soft x-ray scattering at Gd M 4,5-edges. Furthermore, we discovered that the development of this orbital order is strongly coupled with the antiferromagnetic spin order. Lastly, these results clearly demonstrate that even in half-filled electron systems themore » orbital angular moment can be an important parameter to describe material properties, and may provide significant opportunities for tailoring new correlated electron systems.« less

Assigning the low lying vibronic states of CH3O and CD3O

NASA Astrophysics Data System (ADS)

Johnson, Britta A.; Sibert, Edwin L.

2017-05-01

The assignment of lines in vibrational spectra in strongly mixing systems is considered. Several low lying vibrational states of the ground electronic X˜ 2E state of the CH3O and CD3O radicals are assigned. Jahn-Teller, spin-orbit, and Fermi couplings mix the normal mode states. The mixing complicates the assignment of the infrared spectra using a zero-order normal mode representation. Alternative zero-order representations, which include specific Jahn-Teller couplings, are explored. These representations allow for definitive assignments. In many instances it is possible to plot the wavefunctions on which the assignments are based. The plots, which are shown in the adiabatic representation, allow one to visualize the effects of various higher order couplings. The plots also enable one to visualize the conical seam and its effect on the wavefunctions. The first and the second order Jahn-Teller couplings in the rocking motion dominate the spectral features in CH3O, while first order and modulated first order couplings dominate the spectral features in CD3O. The methods described here are general and can be applied to other Jahn-Teller systems.

Raman scattering studies of the orbital, magnetic, and conducting phases in double layer ruthenates

NASA Astrophysics Data System (ADS)

Karpus, John Francis

In this dissertation, light scattering techniques are used to probe the exotic orbital, magnetic, and conducting phases of the double layer ruthenate, Ca3Ru2O7, as functions of temperature, applied pressure, and applied magnetic field. These phases result from a rich interplay between the orbital, spin, and electronic degrees of freedom in such a strongly coupled system as Ca3Ru2O7. The Raman-active phonon and magnon excitations in Ca3Ru2O7 convey sufficient information to map out the orbital, magnetic, and conducting (H, T) and (P, T) phase diagrams of this material. This study finds that quasihydrostatic pressure causes a linear suppression of the orbital-ordering temperature (TOO = 48 K at P = 0), up to a T = 0 critical point near P* ˜ 55 kbar, above which the material is in a metallic, orbital-degenerate phase. This pressure-induced collapse of the antiferromagnetic orbital-ordered phase is associated with a suppression of the RuO6 octahedral distortions that are responsible for orbital-ordering. It is also shown that an applied magnetic field at low temperatures induces a change from an orbital-ordered to an orbital-degenerate phase for fields aligned along the in-plane hard-axis, but induces a reentrant orbital-ordered to orbital-disordered to orbital-ordered phase change for fields aligned along the in-plane easy-axis. This complex magnetic field dependence betrays the importance of the spin-orbit coupling in this system, which makes the field-induced phase behavior highly sensitive to both the applied magnetic field magnitude and direction. It is further shown that rapid field-induced changes in the structure and orbital populations are responsible for the highly field-tunable conducting properties of Ca3Ru2O7, and that the most dramatic magneto-conductivities are associated with an "orbital disordered" phase regime in which there is a random mixture of a- and b-axis oriented Ru moments and d-orbital populations on the Ru ions. Dilute La doping in Ca3Ru2O7 changes the lattice parameter along the c-axis and also adds an extra electron, providing bandwidth and band filling control, respectively. This addition of La also lowers the orbital ordering temperature to T ˜ 43 K, and provides a greater sensitivity of the orbital phases to applied magnetic fields, as evidenced by changes in the phases occurring at lower fields and over a greater field range than seen in the undoped system.

Atomic-scale visualization of surface-assisted orbital order

PubMed Central

Kim, Howon; Yoshida, Yasuo; Lee, Chi-Cheng; Chang, Tay-Rong; Jeng, Horng-Tay; Lin, Hsin; Haga, Yoshinori; Fisk, Zachary; Hasegawa, Yukio

2017-01-01

Orbital-related physics attracts growing interest in condensed matter research, but direct real-space access of the orbital degree of freedom is challenging. We report a first, real-space, imaging of a surface-assisted orbital ordered structure on a cobalt-terminated surface of the well-studied heavy fermion compound CeCoIn5. Within small tip-sample distances, the cobalt atoms on a cleaved (001) surface take on dumbbell shapes alternatingly aligned in the [100] and [010] directions in scanning tunneling microscopy topographies. First-principles calculations reveal that this structure is a consequence of the staggered dxz-dyz orbital order triggered by enhanced on-site Coulomb interaction at the surface. This so far overlooked surface-assisted orbital ordering may prevail in transition metal oxides, heavy fermion superconductors, and other materials. PMID:28948229

Low-energy Model for Strongly Correlated Oxides

NASA Astrophysics Data System (ADS)

Liu, Shiu

We provide a detailed derivation of the low-energy model for site-diluted strongly correlated oxides, an example being Zn-diluted La2CuO 4, in the limit of low doping together with a study of the ground-state properties of that model. The generally complicated Hamiltonian on the energy scale of the most relevant atomic orbitals is systematically downfolded to an effective model containing only spin-spin interactions using several techniques. In our study, beginning with the site-diluted three-band Hubbard model for La2ZnxCu(1- x)O4, we first determine the hybridized electronic states of CuO4 and ZnO4 plaquettes within the CuO2 planes utilizing Wannier-orthogonalization of oxygen orbitals and cell-perturbation of the Hamiltonian of each plaquett. Qualitatively, we find that the hybridization of zinc and oxygen orbitals can result in an impurity state with the energy epsilon, which is lower than the effective Hubbard gap U. Then we apply canonical transformation in the limit of the effective hopping integral t << epsilon, U, to obtain the low-energy, spin-only Hamiltonian, which includes terms of the order t2/U, t4/epsilon3, and t 4/Uepsilon2. In other words, besides the usual diluted nearest-neighbor superexchange J-terms of order t2/U, the low-energy model contains impurity-mediated, further-neighbor frustrating interactions among the Cu spins surrounding Zn-sites in an otherwise unfrustrated antiferromagnetic background. These terms, denoted as J'Zn and J''Zn , are of order t4/epsilon3 and can be substantial when epsilon ˜ U/2, the latter value corresponding to the realistic CuO2 parameters. The other further-neighbor Cu spin interactions are of order t 4/U3, which are neglected in both pure and diluted systems, because they are much lesser than J'Zn and J''Zn and independent of impurity concentration. In order to verify this spin-only model, we subsequently apply the T-matrix approach to study the effect of impurities on the antiferromagnetic order parameter. Previous theoretical T-matrix and quantum Monte Carlo (QMC) studies, which include only the dilution effect of impurities, show a large discrepancy with experimental neutron scattering and nuclear quadrupole resonance (NQR) data in the doping dependence of the staggered magnetization at low doping. We demonstrate that this discrepancy is eliminated by including zinc orbitals in the three-band Hubbard model and by including impurity-induced frustrations into the effective spin model with realistic CuO2 parameters. Recent experimental study shows a significantly stronger suppression of spin stiffness in the case of Zn-doped La2CuO4 compared to the Mg-doped case and thus gives a strong support to our theory. Different site-diluting dopants with different electron configurations affect the magnetism of the whole system differently. We argue that the available impurity orbitals are crucial in deriving theoretical models for the site-diluted systems and the proposed impurity-induced frustrations should be important in other strongly correlated oxides and charge-transfer insulators.

Control of extreme events in the bubbling onset of wave turbulence.

PubMed

Galuzio, P P; Viana, R L; Lopes, S R

2014-04-01

We show the existence of an intermittent transition from temporal chaos to turbulence in a spatially extended dynamical system, namely, the forced and damped one-dimensional nonlinear Schrödinger equation. For some values of the forcing parameter, the system dynamics intermittently switches between ordered states and turbulent states, which may be seen as extreme events in some contexts. In a Fourier phase space, the intermittency takes place due to the loss of transversal stability of unstable periodic orbits embedded in a low-dimensional subspace. We mapped these transversely unstable regions and perturbed the system in order to significantly reduce the occurrence of extreme events of turbulence.

Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2).

PubMed

Schütz, Martin

2015-06-07

We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.

Economic analysis requirements in support of orbital debris regulatory policy

NASA Astrophysics Data System (ADS)

Greenberg, Joel S.

1996-10-01

As the number of Earth orbiting objects increases so does the potential for generating orbital debris with the consequent increase in the likelihood of impacting and damaging operating satellites. Various debris remediation approaches are being considered that encompass both in-orbit and return-to-Earth schema and have varying degrees of operations, cost, international competitiveness, and safety implications. Because of the diversity of issues, concerns and long-term impacts, there is a clear need for the setting of government policies that will lead to an orderly abatement of the potential orbital debris hazards. These policies may require the establishment of a supportive regulatory regime. The Department of Transportation is likely to have regulatory responsibilities relating to orbital debris stemming from its charge to protect the public health and safety, safety of property, and national security interests and foreign policy interests of the United States. This paper describes DOT's potential regulatory role relating to orbital debris remediation, the myriad of issues concerning the need for establishing government policies relating to orbital debris remediation and their regulatory implications, the proposed technological solutions and their economic and safety implications. Particular emphasis is placed upon addressing cost-effectiveness and economic analyses as they relate to economic impact analysis in support of regulatory impact analysis.

Relativistic corrections to the ground state of H2 calculated without using the Born-Oppenheimer approximation

NASA Astrophysics Data System (ADS)

Wang, L. M.; Yan, Z.-C.

2018-06-01

The Schrödinger equation for the ground state of the hydrogen molecule H2 is solved by applying the Rayleigh-Ritz variational method in Hylleraas coordinates without using the Born-Oppenheimer approximation. The nonrelativistic energy eigenvalue is converged to -1.164 025 030 880 (7 ) atomic units. The leading-order relativistic corrections, including the mass-velocity, Darwin, orbit-orbit, spin-spin, and relativistic recoil terms, are evaluated perturbatively. Together with the higher-order relativistic and quantum electrodynamic corrections obtained by Puchalski et al. [Phys. Rev. Lett. 117, 263002 (2016), 10.1103/PhysRevLett.117.263002], we determine the dissociation energy of the hydrogen molecule, D0=36 118.069 71 (33 ) cm-1 , which agrees with the two recent experimental results of Liu et al. [J. Chem. Phys. 130, 174306 (2009), 10.1063/1.3120443], 36 118.069 62 (37 ) cm-1 , and Altmann et al. [Phys. Rev. Lett. 120, 043204 (2018), 10.1103/PhysRevLett.120.043204], 36 118.069 45 (31 ) cm-1 .

Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, Timothy F. G., E-mail: tim.green@materials.ox.ac.uk; Yates, Jonathan R., E-mail: jonathan.yates@materials.ox.ac.uk

2014-06-21

We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing themore » heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, {sup 1}J(P-Ag) and {sup 2}J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.« less

Nanofocusing of structured light for quadrupolar light-matter interactions.

PubMed

Sakai, Kyosuke; Yamamoto, Takeaki; Sasaki, Keiji

2018-05-17

The spatial structure of an electromagnetic field can determine the characteristics of light-matter interactions. A strong gradient of light in the near field can excite dipole-forbidden atomic transitions, e.g., electric quadrupole transitions, which are rarely observed under plane-wave far-field illumination. Structured light with a higher-order orbital angular momentum state may also modulate the selection rules in which an atom can absorb two quanta of angular momentum: one from the spin and another from the spatial structure of the beam. Here, we numerically demonstrate a strong focusing of structured light with a higher-order orbital angular momentum state in the near field. A quadrupole field was confined within a gap region of several tens of nanometres in a plasmonic tetramer structure. A plasmonic crystal surrounding the tetramer structure provides a robust antenna effect, where the incident structured light can be strongly coupled to the quadrupole field in the gap region with a larger alignment tolerance. The proposed system is expected to provide a platform for light-matter interactions with strong multipolar effects.

Broken Time-Reversal Symmetry in Strongly Correlated Ladder Structures

NASA Astrophysics Data System (ADS)

Troyer, Matthias

2004-03-01

A decade after the first detailed numerical investigations of strongly correlated ladder models, exotic and interesting phases are still being discovered. Besides charge and spin density wave states with broken translational symmetry, and resonating valence bond (RVB) type superconductivity, a time reversal symmetry borken phase was recently found at half filling [J.B. Marston et al., Phys. Rev. Lett 89, 056404 (2002)]. In this talk I will present our recent results of density matrix renormalization group (DMRG) calculations [Phys. Rev. Lett. 90, 186401 (2003)], where we provide, for the first time, in a doped strongly correlated system (two-leg ladder), a controlled theoretical demonstration of the existence of this state in which long-range ordered orbital currents are arranged in a staggered pattern. This phase, which we found to coexist with a charge density wave, is known in the literature under the names ``staggered flux phase'', ``orbital antiferromagnetism'' or ``d-density wave (DDW)''. This brings us closer to recent proposals that this order might be realized in the enigmatic pseudogap phase of the cuprate high temperature superconductors.

Conjunction Assessment for Commercial Satellite Constellations Using Commercial Radar Data Sources

NASA Astrophysics Data System (ADS)

Nicolls, M.; Vittaldev, V.; Ceperley, D.; Creus-Costa, J.; Foster, C.; Griffith, N.; Lu, E.; Mason, J.; Park, I.; Rosner, C.; Stepan, L.

For companies with multiple orbital assets, managing the risk of collision with other low-Earth orbit (LEO) Resident Space Objects (RSOs) can amount to a significant operational burden. LeoLabs and Planet investigate the impact of a workflow that integrates commercial Space Situational Awareness (SSA) data into conjunction assessments for large satellite constellations. Radar measurements from LeoLabs are validated against truth orbits provided by the International Laser Ranging Service (ILRS) and to measurements from Planet’s on-board GPS instrumentation. The radar data is then used as input for orbit fits in order to form the basis of a conjunction assessment. To confirm the reliability of the orbit determination (OD), the generated ephemerides are validated against ILRS and GPS-derived orbits. In addition, a covariance realism assessment is performed in order to check for self-consistency by comparing the propagated orbit and the associated covariance against later measurements. Several cases are investigated to assess the benefits of integrating radar-derived products with Conjunction Data Messages (CDMs) received on Planet spacecraft. Conjunction assessment is refined using onboard GPS measurements from Planet satellites along with tracking measurements of the secondary RSO by LeoLabs. This study demonstrates that commercial data provided by LeoLabs is reliable, accurate, and timely, and that ephemeris generated from LeoLabs data provides solutions and insights which are consistent with those provided in CDMs. For the cases analyzed, the addition of commercial SSA data from LeoLabs has a positive impact on operations due to the additional information on the state of the secondary RSO which can lead to increased confidence in any maneuver-related decisions. Measurements from LeoLabs can also be used to improve conjunction assessment for commercial satellites that do not have any operator OD.

The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics

Novel effect of spin dynamics with suppression of charge and orbital ordering in Nd0.5Ca0.5MnO3 under the influence of ac electric field

NASA Astrophysics Data System (ADS)

Sarwar, T.; Qamar, A.; Nadeem, M.

2017-07-01

Dynamics of spin ordering in the manganite Nd0.5Ca0.5MnO3 have been investigated in this paper. It was observed that the complex mixed magnetic ordering in pellets is comprised of antiferromagnetic ordering at 160 K (TN) and complete charge ordering at 250 K (TCO). Under ac field, appearance of unstable ferromagnetic correlations is observed above TCO, which is badly frustrated due to strong spin disorder induced by Jahn Teller distortions. Impedance measurements reveal the spin glass like scenario, suppressing the strong antiferromagnetic and charge ordering states below TN.

The electronic structure of vanadium monochloride cation (VCl+): Tackling the complexities of transition metal species

NASA Astrophysics Data System (ADS)

DeYonker, Nathan J.; Halfen, DeWayne T.; Allen, Wesley D.; Ziurys, Lucy M.

2014-11-01

Six electronic states (X 4Σ-, A 4Π, B 4Δ, 2Φ, 2Δ, 2Σ+) of the vanadium monochloride cation (VCl+) are described using large basis set coupled cluster theory. For the two lowest quartet states (X 4Σ- and A 4Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T0) and spectroscopic constants (re, r0, Be, B0, bar De, He, ωe, v0, αe, ωexe) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X 4Σ-), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state (2Γ) has a Te of ˜11 200 cm-1. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.

Two-Magnon Raman Scattering and Pseudospin-Lattice Interactions in Sr_{2}IrO_{4} and Sr_{3}Ir_{2}O_{7}.

PubMed

Gretarsson, H; Sung, N H; Höppner, M; Kim, B J; Keimer, B; Le Tacon, M

2016-04-01

We have used Raman scattering to investigate the magnetic excitations and lattice dynamics in the prototypical spin-orbit Mott insulators Sr_{2}IrO_{4} and Sr_{3}Ir_{2}O_{7}. Both compounds exhibit pronounced two-magnon Raman scattering features with different energies, line shapes, and temperature dependencies, which in part reflect the different influence of long-range frustrating exchange interactions. Additionally, we find strong Fano asymmetries in the line shapes of low-energy phonon modes in both compounds, which disappear upon cooling below the antiferromagnetic ordering temperatures. These unusual phonon anomalies indicate that the spin-orbit coupling in Mott-insulating iridates is not sufficiently strong to quench the orbital dynamics in the paramagnetic state.

Strong competition between orbital ordering and itinerancy in a frustrated spinel vanadate

DOE PAGES

Ma, Jie; Lee, Jun Hee; Hahn, Steven E.; ...

2015-01-26

In this study, the crossover from localized to itinerant electron regimes in the geometrically frustrated spinel system Mn 1-xCo xV 2O 4 is explored by neutron-scattering measurements, first-principles calculations, and spin models. At low Co doping, the orbital ordering (OO) of the localized V 3+ spins suppresses magnetic frustration by triggering a tetragonal distortion. At high Co doping levels, however, electronic itinerancy melts the OO and lessens the structural and magnetic anisotropies, thus increasing the amount of geometric frustration for the V-site pyrochlore lattice. Contrary to the predicted paramagentism induced by chemical pressure, the measured noncollinear spin states in themore » Co-rich region of the phase diagram provide a unique platform where localized spins and electronic itinerancy compete in a geometrically frustrated spinel.« less

Attosecond control of orbital parity mix interferences and the relative phase of even and odd harmonics in an attosecond pulse train.

PubMed

Laurent, G; Cao, W; Li, H; Wang, Z; Ben-Itzhak, I; Cocke, C L

2012-08-24

We experimentally demonstrate that atomic orbital parity mix interferences can be temporally controlled on an attosecond time scale. Electron wave packets are formed by ionizing argon gas with a comb of odd and even high-order harmonics, in the presence of a weak infrared field. Consequently, a mix of energy-degenerate even and odd parity states is fed in the continuum by one- and two-photon transitions. These interfere, leading to an asymmetric electron emission along the polarization vector. The direction of the emission can be controlled by varying the time delay between the comb and infrared field pulses. We show that such asymmetric emission provides information on the relative phase of consecutive odd and even order harmonics in the attosecond pulse train.

Crystal growth and DFT insight on sodium para-nitrophenolate para-nitrophenol dihydrate single crystal for NLO applications

NASA Astrophysics Data System (ADS)

Selvakumar, S.; Boobalan, Maria Susai; Anthuvan Babu, S.; Ramalingam, S.; Leo Rajesh, A.

2016-12-01

Single crystals of sodium para-nitrophenolate para-nitrophenol dihydrate (SPPD) were grown by slow evaporation technique and its structure has been studied by FT-IR, FT-Raman and single crystal X-ray diffraction techniques. The optical and electrical properties were characterized by UV-Vis spectrum, and dielectric studies respectively. SPPD was thermally stable up to 128 °C as determined by TG-DTA curves. Using the Kurtz-Perry powder method, the second-harmonic generation efficiency was found to be five times to that of KDP. Third-order nonlinear response was studied using Z-scan technique with a He-Ne laser (632.8 nm) and NLO parameters such as intensity dependent refractive index, nonlinear absorption coefficient and third-order susceptibility were also estimated. The molecular geometry from X-ray experiment in the ground state has been compared using density functional theory (DFT) with appropriate basis set. The first-order hyperpolarizability also calculated using DFT approaches. Stability of the molecule arising from hyperconjugative interactions leading to its nonlinear optical activity and charge delocalization were analyzed using natural bond orbital technique. HOMO-LUMO energy gap value suggests the possibility of charge transfer within the molecule. Based on optimized ground state geometries, Natural bond orbital (NBO) analysis was performed to study donor-acceptor interactions.

Spacecraft Orbit Anomaly Representation Using Thrust-Fourier-Coefficients with Orbit Determination Toolbox

NASA Astrophysics Data System (ADS)

Ko, H.; Scheeres, D.

2014-09-01

Representing spacecraft orbit anomalies between two separate states is a challenging but an important problem in achieving space situational awareness for an active spacecraft. Incorporation of such a capability could play an essential role in analyzing satellite behaviors as well as trajectory estimation of the space object. A general way to deal with the anomaly problem is to add an estimated perturbing acceleration such as dynamic model compensation (DMC) into an orbit determination process based on pre- and post-anomaly tracking data. It is a time-consuming numerical process to find valid coefficients to compensate for unknown dynamics for the anomaly. Even if the orbit determination filter with DMC can crudely estimate an unknown acceleration, this approach does not consider any fundamental element of the unknown dynamics for a given anomaly. In this paper, a new way of representing a spacecraft anomaly using an interpolation technique with the Thrust-Fourier-Coefficients (TFCs) is introduced and several anomaly cases are studied using this interpolation method. It provides a very efficient way of reconstructing the fundamental elements of the dynamics for a given spacecraft anomaly. Any maneuver performed by a satellite transitioning between two arbitrary orbital states can be represented as an equivalent maneuver using an interpolation technique with the TFCs. Given unconnected orbit states between two epochs due to a spacecraft anomaly, it is possible to obtain a unique control law using the TFCs that is able to generate the desired secular behavior for the given orbital changes. This interpolation technique can capture the fundamental elements of combined unmodeled anomaly events. The interpolated orbit trajectory, using the TFCs compensating for a given anomaly, can be used to improve the quality of orbit fits through the anomaly period and therefore help to obtain a good orbit determination solution after the anomaly. Orbit Determination Toolbox (ODTBX) is modified to adapt this technique in order to verify the performance of this interpolation approach. Spacecraft anomaly cases are based on either single or multiple low or high thrust maneuvers and the unknown thrust accelerations are recovered and compared with the true thrust acceleration. The advantage of this approach is to easily append TFCs and its dynamics to the pre-built ODTBX, which enables us to blend post-anomaly tracking data to improve the performance of the interpolation representation in the absence of detailed information about a maneuver. It allows us to improve space situational awareness in the areas of uncertainty propagation, anomaly characterization and track correlation.

Nanoscale ferromagnetism in phase-separated manganites

NASA Astrophysics Data System (ADS)

Mori, S.; Horibe, Y.; Asaka, T.; Matsui, Y.; Chen, C. H.; Cheong, S. W.

2007-03-01

Magnetic domain structures in phase-separated manganites were investigated by low-temperature Lorentz electron microscopy, in order to understand some unusual physical properties such as a colossal magnetoresistance (CMR) effect and a metal-to-insulator transition. In particular, we examined a spatial distribution of the charge/orbital-ordered (CO/OO) insulator state and the ferromagnetic (FM) metallic one in phase-separated manganites; Cr-doped Nd0.5Ca0.5MnO3 and ( La1-xPrx)CaMnO3 with x=0.375, by obtaining both the dark-field images and Lorentz electron microscopic ones. It is found that an unusual coexistence of the CO/OO and FM metallic states below a FM transition temperature in the two compounds. The present experimental results clearly demonstrated the coexisting state of the two distinct ground states in manganites.

Orbital ordering in FeV2O4: Spinel with two orbitally active sites

NASA Astrophysics Data System (ADS)

Sarkar, Soumyajit; Saha-Dasgupta, T.

2011-12-01

By employing first-principles electronic structure calculations, we investigate orbital ordering in FeV2O4, a spinel with orbital degrees of freedom both at Fe and V sites that exhibits two tetragonal phases, one compressed at high temperature and another elongated at low temperature. Our first-principles study shows the ferro-orbital ordering of dx2-y2 and d3z2-r2 types at Fe sites at the high- and low-temperature phases, respectively. The orbital ordering at V sites is found to consist of orbital chains running along different directions with orbitals rotated alternatively within each chain, similar to that found for MnV2O4 [S. Sarkar , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.102.216405 102, 216405 (2009)]. Further, we find that the single-ion anisotropy effect with hard and easy c axis favors the compressed and elongated tetrahedral shapes. This gives rise to magnetocrystalline anisotropy-dependent shapes, similar to that reported in the context of rare-earth-based magnetic shape memory alloys.

Asymmetric d-wave superconducting topological insulator in proximity with a magnetic order

NASA Astrophysics Data System (ADS)

Khezerlou, M.; Goudarzi, H.; Asgarifar, S.

2018-02-01

In the framework of the Dirac-Bogoliubov-de Gennes formalism, we investigate the transport properties in the surface of a 3-dimensional topological insulator-based hybrid structure, where the ferromagnetic and superconducting orders are simultaneously induced to the surface states via the proximity effect. The superconductor gap is taken to be spin-singlet d-wave symmetry. The asymmetric role of this gap respect to the electron-hole exchange, in one hand, affects the topological insulator superconducting binding excitations and, on the other hand, gives rise to forming distinct Majorana bound states at the ferromagnet/superconductor interface. We propose a topological insulator N/F/FS junction and proceed to clarify the role of d-wave asymmetry pairing in the resulting subgap and overgap tunneling conductance. The perpendicular component of magnetizations in F and FS regions can be at the parallel and antiparallel configurations leading to capture the experimentally important magnetoresistance (MR) of junction. It is found that the zero-bias conductance is strongly sensitive to the magnitude of magnetization in FS region mzfs and orbital rotated angle α of superconductor gap. The negative MR only occurs in zero orbital rotated angle. This result can pave the way to distinguish the unconventional superconducting state in the relating topological insulator hybrid structures.

High-order orbital angular momentum mode generator based on twisted photonic crystal fiber.

PubMed

Fu, Cailing; Liu, Shen; Wang, Ying; Bai, Zhiyong; He, Jun; Liao, Changrui; Zhang, Yan; Zhang, Feng; Yu, Bin; Gao, Shecheng; Li, Zhaohui; Wang, Yiping

2018-04-15

High-order orbital angular momentum (OAM) modes, namely, OAM +5 and OAM +6 , were generated and demonstrated experimentally by twisting a solid-core hexagonal photonic crystal fiber (PCF) during hydrogen-oxygen flame heating. Leaky orbital resonances in the cladding depend strongly on the twist rate and length of the helical PCF. Moreover, the generated high-order OAM mode could be a polarized mode. The secret of the successful observation of high-order modes is that leaky orbital resonances in the twisted PCF cladding have a high coupling efficiency of more than -20  dB.

Fourth-order self-energy contribution to the Lamb shift

NASA Astrophysics Data System (ADS)

Mallampalli, S.; Sapirstein, J.

1998-03-01

Two-loop self-energy contributions to the fourth-order Lamb shift of ground-state hydrogenic ions are treated to all orders in Zα by using exact Dirac-Coulomb propagators. A rearrangement of the calculation into four ultraviolet finite parts, the M, P, F, and perturbed orbital (PO) terms, is made. Reference-state singularities present in the M and P terms are shown to cancel. The most computationally intensive part of the calculation, the M term, is evaluated for hydrogenlike uranium and bismuth, the F term is evaluated for a range of Z values, but the P term is left for a future calculation. For hydrogenlike uranium, previous calculations of the PO term give -0.971 eV: the contributions from the M and F terms calculated here sum to -0.325 eV.

The stabilization mechanism of titanium cluster

NASA Astrophysics Data System (ADS)

Sun, Houqian; Ren, Yun; Hao, Yuhua; Wu, Zhaofeng; Xu, Ning

2015-05-01

A systematic and comparative theoretical study on the stabilization mechanism of titanium cluster has been performed by selecting the clusters Tin (n=3, 4, 5, 7, 13, 15 and 19) as representatives in the framework of density-functional theory. For small clusters Tin (n=3, 4 and 5), the binding energy gain due to spin polarization is substantially larger than that due to structural distortion. For medium clusters Ti13 and Ti15, both have about the same contribution. For Tin (n=4, 5, 13 and 15), when the undistorted high symmetric structure with spin-polarization is changed into the lowest energy structure, the energy level spelling due to distortion fails to reverse the level order of occupied and unoccupied molecular orbital (MO) of two type spin states, the spin configuration remains unchanged. In spin restricted and undistorted high symmetric structure, d orbitals participate in the hybridization in MOs, usually by way of a less distorted manner, and weak bonds are formed. In contrast, d orbitals take part in the formation of MOs in the ground state structure, usually in a distorted manner, and strong covalent metallic bonds are formed.

Possibility to realize spin-orbit-induced correlated physics in iridium fluorides

NASA Astrophysics Data System (ADS)

Rossi, M.; Retegan, M.; Giacobbe, C.; Fumagalli, R.; Efimenko, A.; Kulka, T.; Wohlfeld, K.; Gubanov, A. I.; Moretti Sala, M.

2017-06-01

Recent theoretical predictions of "unprecedented proximity" of the electronic ground state of iridium fluorides to the SU(2) symmetric jeff=1 /2 limit, relevant for superconductivity in iridates, motivated us to investigate their crystal and electronic structure. To this aim, we performed high-resolution x-ray powder diffraction, Ir L3-edge resonant inelastic x-ray scattering, and quantum chemical calculations on Rb2[IrF6] and other iridium fluorides. Our results are consistent with the Mott insulating scenario predicted by Birol and Haule [Phys. Rev. Lett. 114, 096403 (2015), 10.1103/PhysRevLett.114.096403], but we observe a sizable deviation of the jeff=1 /2 state from the SU(2) symmetric limit. Interactions beyond the first coordination shell of iridium are negligible, hence the iridium fluorides do not show any magnetic ordering down to at least 20 K. A larger spin-orbit coupling in iridium fluorides compared to oxides is ascribed to a reduction of the degree of covalency, with consequences on the possibility to realize spin-orbit-induced strongly correlated physics in iridium fluorides.

Lunar gravitational field estimation and the effects of mismodeling upon lunar satellite orbit prediction. M.S. Thesis

NASA Technical Reports Server (NTRS)

Davis, John H.

1993-01-01

Lunar spherical harmonic gravity coefficients are estimated from simulated observations of a near-circular low altitude polar orbiter disturbed by lunar mascons. Lunar gravity sensing missions using earth-based nearside observations with and without satellite-based far-side observations are simulated and least squares maximum likelihood estimates are developed for spherical harmonic expansion fit models. Simulations and parameter estimations are performed by a modified version of the Smithsonian Astrophysical Observatory's Planetary Ephemeris Program. Two different lunar spacecraft mission phases are simulated to evaluate the estimated fit models. Results for predicting state covariances one orbit ahead are presented along with the state errors resulting from the mismodeled gravity field. The position errors from planning a lunar landing maneuver with a mismodeled gravity field are also presented. These simulations clearly demonstrate the need to include observations of satellite motion over the far side in estimating the lunar gravity field. The simulations also illustrate that the eighth degree and order expansions used in the simulated fits were unable to adequately model lunar mascons.

Charge Transfer in Collisions of S^4+ with He.

NASA Astrophysics Data System (ADS)

Wang, J. G.; Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-05-01

Charge transfer processes due to collisions of ground state S^4+ ions with atomic helium were investigated for energies between 0.1 meV/u and 10 MeV/u. Total and state-selective cross sections and rate coefficients were obtained utilizing the quantum-mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC), and continuum distorted wave methods. The MOCC calculations utilized ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were also explored. Previous data are limited to an earlier Landau-Zener calculation of the total rate coefficient for which our results are two orders of magnitude larger. An observed multichannel interference effect in the MOCC results will also be discussed.

Failure analysis of satellite subsystems to define suitable de-orbit devices

NASA Astrophysics Data System (ADS)

Palla, Chiara; Peroni, Moreno; Kingston, Jennifer

2016-11-01

Space missions in Low Earth Orbit (LEO) are severely affected by the build-up of orbital debris. A key practice, to be compliant with IADC (Inter-Agency Space Debris Coordination Committee) mitigation guidelines, is the removal of space systems that interfere with the LEO region not later than 25 years after the End of Mission. It is important to note that the current guidelines are not generally legally binding, even if different Space Agencies are now looking at the compliance for their missions. If the guidelines will change in law, it will be mandatory to have a postmission disposal strategy for all satellites, including micro and smaller classes. A potential increased number of these satellites is confirmed by different projections, in particular in the commercial sector. Micro and smaller spacecraft are, in general, not provided with propulsion capabilities to achieve a controlled re-entry, so they need different de-orbit disposal methods. When considering the utility of different debris mitigation methods, it is useful to understand which spacecraft subsystems are most likely to fail and how this may affect the operation of a de-orbit system. This also helps the consideration of which components are the most relevant or should be redundant depending on the satellite mass class. This work is based on a sample of LEO and MEO satellites launched between January 2000 and December 2014 with mass lower than 1000 kg. Failure analysis of satellite subsystems is performed by means of the Kaplan-Meier survival analysis; the parametric fits are conducted with Weibull distributions. The study is carried out by using the satellite database SpaceTrak™ which provides anomalies, failures, and trends information for spacecraft subsystems and launch vehicles. The database identifies five states for each satellite subsystem: three degraded states, one fully operational state, and one failed state (complete failure). The results obtained can guide the identification of the activation procedure for a de-orbit strategy and the level of integration it should have with the host satellite in order to be activated before a total failure. At Cranfield Space Research Centre two different solutions have already been developed as de-orbit sail payloads for microsatellites (Icarus-1 on TechDemoSat-1 and Icarus-3 on Carbonite-1 currently on-orbit, DOM for future ESA ESEO mission). This study will provide a useful input to improve and refine the current de-orbit concepts for future satellite missions.

Spectroscopy of the Ωccb baryon in the hypercentral constituent quark model

NASA Astrophysics Data System (ADS)

Shah, Zalak; Rai, Ajay Kumar

2018-05-01

We extract the mass spectrum of the triply heavy baryon {{{Ω }}}{{ccb}} using the hypercentral constituent quark model. The first order correction is also added to the potential term of the Hamiltonian. The radial and orbital excited state masses are determined, and the Regge trajectories and magnetic moments for this baryon are also given.

Mission analysis data for inclined geosynchronous orbits, part 1

NASA Technical Reports Server (NTRS)

Graf, O. F., Jr.; Wang, K. C.

1980-01-01

Data needed for preliminary design of inclined geosynchronous missions are provided. The inertial and Earth fixed coordinate systems are described, as well as orbit parameters and elements. The complete family of geosynchronous orbits is discussed. It is shown that circular inclined geosynchronous orbits comprise only one set in this family. The major orbit perturbation and their separate effects on the geosynchronous orbit are discussed. Detailed information on the orbit perturbation of inclined circular geosynchronous orbits is given, with emphasis on time history data of certain orbital elements. Orbit maintenance delta velocity (V) requirements to counteract the major orbit perturbations are determined in order to provide order of magnitude estimates and to show the effects of orbit inclination on delta V. Some of the considerations in mission design for a multisatellite system, such as a halo orbit constellation, are discussed.

Theoretical study of impurity effects in iron-based superconductors

NASA Astrophysics Data System (ADS)

Navarro Gastiasoro, Maria; Hirschfeld, Peter; Andersen, Brian

2013-03-01

Several open questions remain unanswered for the iron-based superconductors (FeSC), including the importance of electronic correlations and the symmetry of the superconducting order parameter. Motivated by recent STM experiments which show a fascinating variety of resonant defect states in FeSC, we adopt a realistic five-band model including electronic Coulomb correlations to study local effects of disorder in the FeSC. In order to minimize the number of free parameters, we use the pairing interactions obtained from spin-fluctuation exchange to determine the homogeneous superconducting state. The ability of local impurity potentials to induce resonant states depends on their scattering strength Vimp; in addition, for appropriate Vimp, such states are associated with local orbital- and magnetic order. We investigate the density of states near such impurities and show how tunneling experiments may be used to probe local induced order. In the SDW phase, we show how C2 symmetry-breaking dimers are naturally formed around impurities which also form cigar-like (pi,pi) structures embedded in the (pi,0) magnetic bulk phase. Such electronic dimers have been shown to be candidates for explaining the so-called nematogens observed previously by QPI in Co-doped CaFe2As2.

Double perovskites with strong spin-orbit coupling

NASA Astrophysics Data System (ADS)

Cook, Ashley M.

We first present theoretical analysis of powder inelastic neutron scattering experiments in Ba2FeReO6 performed by our experimental collaborators. Ba2FeReO6, a member of the double perovskite family of materials, exhibits half-metallic behavior and high Curie temperatures Tc, making it of interest for spintronics applications. To interpret the experimental data, we develop a local moment model, which incorporates the interaction of Fe spins with spin-orbital locked magnetic moments on Re, and show that it captures the experimental observations. We then develop a tight-binding model of the double perovskite Ba 2FeReO6, a room temperature ferrimagnet with correlated and spin-orbit coupled Re t2g electrons moving in the background of Fe moments stabilized by Hund's coupling. We show that for such 3d/5d double perovskites, strong correlations on the 5d-element (Re) are essential in driving a half-metallic ground state. Incorporating both strong spin-orbit coupling and the Hubbard repulsion on Re leads to a band structure consistent with ab initio calculations. The uncovered interplay of strong correlations and spin-orbit coupling lends partial support to our previous work, which used a local moment description to capture the spin wave dispersion found in neutron scattering measurements. We then adapt this tight-binding model to study {111}-grown bilayers of half-metallic double perovskites such as Sr2FeMoO6. The combination of spin-orbit coupling, inter-orbital hybridization and symmetry-allowed trigonal distortion leads to a rich phase diagram with tunable ferromagnetic order, topological C= +/-1, +/-2 Chern bands, and a C = +/-2 quantum anomalous Hall insulator regime. We have also performed theoretical analysis of inelastic neutron scattering (INS) experiments to investigate the magnetic excitations in the weakly distorted face-centered-cubic (fcc) iridate double perovskites La2ZnIrO 6 and La2MgIrO6. Models with dominant Kitaev exchange seem to most naturally account for the neutron data as well as the measured frustration parameters of these materials, while the uniaxial Ising anisotropy does not. Our findings highlight how even seemingly conventional magnetic orders in oxide materials containing heavy transition metal ions may be driven by highly-directional exchange interactions rooted in strong spin-orbit coupling. Motivated by experiments on the double perovskites La2ZnIrO 6 and La2MgIrO6, we lastly study the magnetism of spin-orbit coupled jeff =1/2 iridium moments on the three-dimensional, geometrically frustrated, facecentered cubic lattice. The symmetry-allowed nearest-neighbor interaction includes Heisenberg, Kitaev, and symmetric off-diagonal exchange. A Luttinger-Tisza analysis shows a rich variety of orders, including collinear AII type antiferromagnetism, stripe order with moments along the {111}-direction, and incommensurate non-coplanar spirals, and we use Monte Carlo simulations to determine their magnetic ordering temperatures.

Jet-cooled laser-induced fluorescence spectroscopy of cyclohexoxy: rotational and fine structure of molecules in nearly degenerate electronic States.

PubMed

Liu, Jinjun; Miller, Terry A

2014-12-26

The rotational structure of the previously observed B̃(2)A' ← X̃(2)A″ and B̃(2)A' ← Ã(2)A' laser-induced fluorescence spectra of jet-cooled cyclohexoxy radical (c-C6H11O) [ Zu, L.; Liu, J.; Tarczay, G.; Dupré, P; Miller, T. A. Jet-cooled laser spectroscopy of the cyclohexoxy radical. J. Chem. Phys. 2004 , 120 , 10579 ] has been analyzed and simulated using a spectroscopic model that includes the coupling between the nearly degenerate X̃ and à states separated by ΔE. The rotational and fine structure of these two states is reproduced by a 2-fold model using one set of molecular constants including rotational constants, spin-rotation constants (ε's), the Coriolis constant (Aζt), the quenched spin-orbit constant (aζed), and the vibronic energy separation between the two states (ΔE0). The energy level structure of both states can also be reproduced using an isolated-state asymmetric top model with rotational constants and effective spin-rotation constants (ε's) and without involving Coriolis and spin-orbit constants. However, the spin-orbit interaction introduces transitions that have no intensity using the isolated-state model but appear in the observed spectra. The line intensities are well simulated using the 2-fold model with an out-of-plane (b-) transition dipole moment for the B̃ ← X̃ transitions and in-plane (a and c) transition dipole moment for the B̃ ← à transitions, requiring the symmetry for the X̃ (Ã) state to be A″ (A'), which is consistent with a previous determination and opposite to that of isopropoxy, the smallest secondary alkoxy radical. The experimentally determined Ã-X̃ separation and the energy level ordering of these two states with different (A' and A″) symmetries are consistent with quantum chemical calculations. The 2-fold model also enables the independent determination of the two contributions to the Ã-X̃ separation: the relativistic spin-orbit interaction (magnetic effect) and the nonrelativistic vibronic separation between the lowest vibrational energy levels of these two states due to both electrostatic interaction (Coulombic effect) and difference in zero-point energies (kinetic effect).

Orbit determination singularities in the Doppler tracking of a planetary orbiter

NASA Technical Reports Server (NTRS)

Wood, L. J.

1985-01-01

On a number of occasions, spacecraft launched by the U.S. have been placed into orbit about the moon, Venus, or Mars. It is pointed out that, in particular, in planetary orbiter missions two-way coherent Doppler data have provided the principal data type for orbit determination applications. The present investigation is concerned with the problem of orbit determination on the basis of Doppler tracking data in the case of a spacecraft in orbit about a natural body other than the earth or the sun. Attention is given to Doppler shift associated with a planetary orbiter, orbit determination using a zeroth-order model for the Doppler shift, and orbit determination using a first-order model for the Doppler shift.

Study on the spin-states of cobalt-based double-layer perovskite Sr2Y0.5Ca0.5Co2O7

NASA Astrophysics Data System (ADS)

He, H.; Zhang, W. Y.

2008-02-01

The spin-states of cobalt based perovskite compounds depend sensitively on the valence state and local crystal environment of Co ions and the rich physical properties arise from strong coupling among charge, spin, and orbital degrees of freedom. While extensive studies have been carried out in the past, most of them concentrated on the isotropic compound LaCoO3. In this paper, using the unrestricted Hartree-Fock approximation and the real-space recursion method, we have investigated the competition of various magnetically ordered spin-states of anisotropic double-layered perovskite Sr2Y0.5Ca0.5Co2O7. The energy comparison among these states shows that the nearest-neighbor high-spin-intermediate-spin ferromagnetically ordered state is the relevant magnetic ground state of the compound. The magnetic structure and sizes of magnetic moments are consistent with the recent experimental observation.

Evidence for a low-temperature magnetic ground state in double-perovskite iridates with I r5 +(5 d4) ions

NASA Astrophysics Data System (ADS)

Terzic, J.; Zheng, H.; Ye, Feng; Zhao, H. D.; Schlottmann, P.; De Long, L. E.; Yuan, S. J.; Cao, G.

2017-08-01

We report an unusual magnetic ground state in single-crystal, double-perovskite B a2YIr O6 and Sr-doped B a2YIr O6 with I r5 +(5 d4) ions. Long-range magnetic order below 1.7 K is confirmed by dc magnetization, ac magnetic susceptibility, and heat-capacity measurements. The observed magnetic order is extraordinarily delicate and cannot be explained in terms of either a low-spin S =1 state, or a singlet Jeff=0 state imposed by the spin-orbit interactions (SOI). Alternatively, the magnetic ground state appears consistent with a SOI that competes with comparable Hund's rule coupling and inherently large electron hopping, which cannot stabilize the singlet Jeff=0 ground state. However, this picture is controversial, and conflicting magnetic behavior for these materials is reported in both experimental and theoretical studies, which highlights the intricate interplay of interactions that determine the ground state of materials with strong SOI.

Structural transition and orbital glass physics in near-itinerant CoV 2O 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reig-i-Plessis, D.; Casavant, D.; Garlea, Vasile O.

2016-01-25

In this study, the ferrimagnetic spinel CoV 2O 4 has been a topic of intense recent interest, both as a frustrated insulator with unquenched orbital degeneracy and as a near-itinerant magnet which can be driven metallic with moderate applied pressure. Here, we report on our recent neutron di raction and inelastic scattering measurements on powders with minimal cation site disorder. Our main new result is the identification of a weak (Δa/a ~ 10 –4), first order structural phase transition at T* = 90 K, the same temperature where spin canting was seen in recent single crystal measurements. This transition ismore » characterized by a short-range distortion of oxygen octahedral positions, and inelastic data further establish a weak 1.25meV spin gap at low temperature. Together, these findings provide strong support for the local orbital picture and the existence of an orbital glass state at temperatures below T*.« less

First-principles many-body investigation of δ-doped titanates

NASA Astrophysics Data System (ADS)

Lechermann, Frank; Obermeyer, Michael

2015-03-01

Studying oxide heterostructures provides the possibility for exploring novel composite materials beyond nature's original conception. In this respect, the doping of Mott-insulating distorted-perovskite titanates such as LaTiO3 and GdTiO3 with a single SrO layer gives rise to a very rich correlated electronic structure. A realistic superlattice survey by means of the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT) reveals layer- and temperature-dependent multi-orbital metal-insulator transitions. In [001] stacking, an orbital-selective metallic layer at the interface dissolves via an orbital-polarized doped-Mott state into an orbital-ordered insulating regime beyond the two conducting TiO2 layers. We find large differences in the scattering behavior within the latter. Breaking the spin symmetry in δ-doped GdTiO3 results in blocks of ferromagnetic itinerant and ferromagnetic Mott-insulating layers which are coupled antiferromagnetically. Support from the DFG-FOR1346 is acknowledged.

A density difference based analysis of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Grabowski, Ireneusz; Teale, Andrew M.; Fabiano, Eduardo; Śmiga, Szymon; Buksztel, Adam; Della Sala, Fabio

2014-03-01

We present a density difference based analysis for a range of orbital-dependent Kohn-Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree-Fock as well as the Krieger-Li-Iafrate methods. Analysis of density differences at the exchange-only level reveals the impact of the approximations on the resulting electronic densities. These differences are further quantified in terms of the ground state energies, frontier orbital energy differences and highest occupied orbital energies obtained. At the correlated level, an OEP approach based on a perturbative second-order correlation energy expression is shown to deliver results comparable with those from traditional wave function approaches, making it suitable for use as a benchmark against which to compare standard density functional approximations.

Past orientation of the lunar spin axis.

PubMed

Ward, W R

1975-08-01

The orientation of the lunar spin axis is traced from the early history of the earth-moon system to the present day. Tides raised on the earth by the moon have caused an expansion of the lunar orbit. Tides raised on the moon by the earth have de-spun the moon to synchronous rotation and driven its spin axis to a Cassini state-that is, in a coprecessing configuration, coplanar with the lunar orbit normal and the normal to the Laplacian plane (which is at present coincident with the normal to the ecliptic). This combination of events has resulted in a complex history for the lunar spin axis. For much of the period during which its orbital semimajor axis expanded between 30 and 40 earth radii, the obliquity of the moon was of order 25 degrees to 50 degrees . In fact, for a brief period the obliquity periodically attained a value as high as 77 degrees ; that is, the spin axis of the moon was only 13 degrees from lying in its orbit plane.

Past orientation of the lunar spin axis

NASA Technical Reports Server (NTRS)

Ward, W. R.

1975-01-01

The orientation of the lunar spin axis is traced from the early history of the earth-moon system to the present day. Tides raised on the earth by the moon have caused an expansion of the lunar orbit. Tides raised on the moon by the earth have de-spun the moon to synchronous rotation and driven its spin axis to a Cassini state - that is, in a coprecessing configuration, coplanar with the lunar orbit normal and the normal to the Laplacian plane (which is at present coincident with the normal to the ecliptic). This combination of events has resulted in a complex history for the lunar spin axis. For much of the period during which its orbital semimajor axis expanded between 30 and 40 earth radii, the obliquity of the moon was of order 25 to 50 deg. In fact, for a brief period the obliquity periodically attained a value as high as 77 deg; that is, the spin axis of the moon was only 13 deg from lying in its orbit plane.

Unconventional Bose—Einstein Condensations from Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Wu, Cong-Jun; Ian, Mondragon-Shem; Zhou, Xiang-Fa

2011-09-01

According to the “no-node" theorem, the many-body ground state wavefunctions of conventional Bose—Einstein condensations (BEC) are positive-definite, thus time-reversal symmetry cannot be spontaneously broken. We find that multi-component bosons with spin-orbit coupling provide an unconventional type of BECs beyond this paradigm. We focus on a subtle case of isotropic Rashba spin-orbit coupling and the spin-independent interaction. In the limit of the weak confining potential, the condensate wavefunctions are frustrated at the Hartree—Fock level due to the degeneracy of the Rashba ring. Quantum zero-point energy selects the spin-spiral type condensate through the “order-from-disorder" mechanism. In a strong harmonic confining trap, the condensate spontaneously generates a half-quantum vortex combined with the skyrmion type of spin texture. In both cases, time-reversal symmetry is spontaneously broken. These phenomena can be realized in both cold atom systems with artificial spin-orbit couplings generated from atom-laser interactions and exciton condensates in semi-conductor systems.

Technology requirements for an orbiting fuel depot - A necessary element of a space infrastructure

NASA Technical Reports Server (NTRS)

Stubbs, R. M.; Corban, R. R.; Willoughby, A. J.

1988-01-01

Advanced planning within NASA has identified several bold space exploration initiatives. The successful implementation of these missions will require a supporting space infrastructure which would include a fuel depot, an orbiting facility to store, transfer and process large quantities of cryogenic fluids. In order to adequately plan the technology development programs required to enable the construction and operation of a fuel depot, a multidisciplinary workshop was convened to assess critical technologies and their state of maturity. Since technology requirements depend strongly on the depot design assumptions, several depot concepts are presented with their effect of criticality ratings. Over 70 depot-related technology areas are addressed.

Coulomb matrix elements in multi-orbital Hubbard models.

PubMed

Bünemann, Jörg; Gebhard, Florian

2017-04-26

Coulomb matrix elements are needed in all studies in solid-state theory that are based on Hubbard-type multi-orbital models. Due to symmetries, the matrix elements are not independent. We determine a set of independent Coulomb parameters for a d-shell and an f-shell and all point groups with up to 16 elements (O h , O, T d , T h , D 6h , and D 4h ). Furthermore, we express all other matrix elements as a function of the independent Coulomb parameters. Apart from the solution of the general point-group problem we investigate in detail the spherical approximation and first-order corrections to the spherical approximation.

Technology requirements for an orbiting fuel depot: A necessary element of a space infrastructure

NASA Technical Reports Server (NTRS)

Stubbs, R. M.; Corban, R. R.; Willoughby, A. J.

1988-01-01

Advanced planning within NASA has identified several bold space exploration initiatives. The successful implementation of these missions will require a supporting space infrastructure which would include a fuel depot, an orbiting facility to store, transfer and process large quantities of cryogenic fluids. In order to adequately plan the technology development programs required to enable the construction and operation of a fuel depot, a multidisciplinary workshop was convened to assess critical technologies and their state of maturity. Since technology requirements depend strongly on the depot design assumptions, several depot concepts are presented with their effect on criticality ratings. Over 70 depot-related technology areas are addressed.

Epitaxial strain effect on the physical properties of layered ruthenate and iridate thin films

NASA Astrophysics Data System (ADS)

Miao, Ludi

Transition metal oxides have attracted widespread attention due to their broad range of fascinating exotic phenomena such as multiferroicity, superconductivity, colossal magnetoresistance and metal-to-insulator transition. Due to the interplay between spin, charge, lattice and orbital degrees of freedom of strongly correlated d electrons, these physical properties are extremely sensitive to the external perturbations such as magnetic field, charge carrier doping and pressure, which provide a unique chance in search for novel exotic quantum states. Ruthenate systems are a typical strongly correlated system, with rich ordered states and their properties are extremely sensitive to external stimuli. Recently, the experimental observation of spin-orbit coupling induced Mott insulator in Sr2IrO4 as well as the theoretical prediction of topological insulating state in other iridates, have attracted tremendous interest in the physics of strong correlation and spin-orbit coupling in 4d/5d compounds. We observe an itinerant ferromagnetic ground state of Ca2 RuO4 film in stark contrast to the Mott-insulating state in bulk Ca2RuO4. We have also established the epitaxial strain effect on the transport and magnetic properties for the (Ca,Sr) 2RuO4 thin films. For Sr2IrO4 thin films, we will show that the Jeff = 1/2 moment orientation can be modulated by epitaxial strain. In addition, we discovered novel Ba 7Ir3O13+x thin films which exhibit colossal permittivity.

Why is the rapid burster different from all other galactic-bulge X-ray sources?

NASA Astrophysics Data System (ADS)

Milgrom, M.

1987-01-01

It is suggested that the rapid X-ray burster exhibits unique behavior because it contains a neutron star whose stellar radius is smaller than the minimum radius of a circular orbit that is stable according to general relativity. The star accretes from a disk that extends down to the last stable orbit. In this state, the disk is unstable against a rapid fall and accretion of its innermost part onto the star. The sudden dumping of mass gives rise to a burst of X-rays. The disk then heals, refilling the inner region at a pace that is dictated mainly by the global accretion rate, in order to ready itself for the next burst. In all other galactic-bulge-type sources, the neutron star is larger than the last stable orbit.

Theoretical L-shell Coster-Kronig energies 11 or equal to z or equal to 103

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Huang, K. N.; Aoyagi, M.; Mark, H.

1976-01-01

Relativistic relaxed-orbital calculations of L-shell Coster-Kronig transition energies have been performed for all possible transitions in atoms with atomic numbers. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order approximation to the local approximation was thus included. Quantum-electrodynamic corrections were made. Each transition energy was computed as the difference between results of separate self-consistent-field calculations for the initial, singly ionized state and the final two-hole state. The following quantities are listed: total transition energy, 'electric' (Dirac-Hartree-Fock-Slater) contribution, magnetic and retardation contributions, and contributions due to vacuum polarization and self energy.

Quantum state-resolved probing of strong-field-ionized xenon atoms using femtosecond high-order harmonic transient absorption spectroscopy.

PubMed

Loh, Zhi-Heng; Khalil, Munira; Correa, Raoul E; Santra, Robin; Buth, Christian; Leone, Stephen R

2007-04-06

Femtosecond high-order harmonic transient absorption spectroscopy is used to resolve the complete |j,m quantum state distribution of Xe+ produced by optical strong-field ionization of Xe atoms at 800 nm. Probing at the Xe N4/5 edge yields a population distribution rhoj,|m| of rho3/2,1/2ratiorho1/2,1/2ratiorho3/2,3/2=75+/-6 :12+/-3 :13+/-6%. The result is compared to a tunnel ionization calculation with the inclusion of spin-orbit coupling, revealing nonadiabatic ionization behavior. The sub-50-fs time resolution paves the way for tabletop extreme ultraviolet absorption probing of ultrafast dynamics.

Spin ordering and electronic texture in the bilayer iridate Sr3Ir2O7

NASA Astrophysics Data System (ADS)

Dhital, Chetan; Khadka, Sovit; Yamani, Z.; de la Cruz, Clarina; Hogan, T. C.; Disseler, S. M.; Pokharel, Mani; Lukas, K. C.; Tian, Wei; Opeil, C. P.; Wang, Ziqiang; Wilson, Stephen D.

2012-09-01

Through a neutron scattering, charge transport, and magnetization study, the correlated ground state in the bilayer iridium oxide Sr3Ir2O7 is explored. Our combined results resolve scattering consistent with a high temperature magnetic phase that persists above 600 K, reorients at the previously defined TAF=280 K, and coexists with an electronic ground state whose phase behavior suggests the formation of a fluctuating charge or orbital phase that freezes below T*≈70 K. Our study provides a window into the emergence of multiple electronic order parameters near the boundary of the metal to insulator phase transition of the 5d Jeff=1/2 Mott phase.

Orbital dynamics in the post-Newtonian planar circular restricted Sun-Jupiter system

NASA Astrophysics Data System (ADS)

Zotos, Euaggelos E.; Dubeibe, F. L.

The theory of the post-Newtonian (PN) planar circular restricted three-body problem is used for numerically investigating the orbital dynamics of a test particle (e.g. a comet, asteroid, meteor or spacecraft) in the planar Sun-Jupiter system with a scattering region around Jupiter. For determining the orbital properties of the test particle, we classify large sets of initial conditions of orbits for several values of the Jacobi constant in all possible Hill region configurations. The initial conditions are classified into three main categories: (i) bounded, (ii) escaping and (iii) collisional. Using the smaller alignment index (SALI) chaos indicator, we further classify bounded orbits into regular, sticky or chaotic. In order to get a spherical view of the dynamics of the system, the grids of the initial conditions of the orbits are defined on different types of two-dimensional planes. We locate the different types of basins and we also relate them with the corresponding spatial distributions of the escape and collision time. Our thorough analysis exposes the high complexity of the orbital dynamics and exhibits an appreciable difference between the final states of the orbits in the classical and PN approaches. Furthermore, our numerical results reveal a strong dependence of the properties of the considered basins with the Jacobi constant, along with a remarkable presence of fractal basin boundaries. Our outcomes are compared with the earlier ones regarding other planetary systems.

Quasiclassical analysis of vortex lattice states in Rashba noncentrosymmetric superconductors

NASA Astrophysics Data System (ADS)

Dan, Yuichiro; Ikeda, Ryusuke

2015-10-01

Vortex lattice states occurring in noncentrosymmetric superconductors with a spin-orbit coupling of Rashba type under a magnetic field parallel to the symmetry plane are examined by assuming the s -wave pairing case and in an approach combining the quasiclassical theory with the Landau level expansion of the superconducting order parameter. The resulting field-temperature phase diagrams include not only a discontinuous transition but a continuous crossover between different vortex lattice structures, and, further, a critical end point of a structural transition line is found at an intermediate field and a low temperature in the present approach. It is pointed out that the strange field dependence of the vortex lattice structure is a consequence of that of its anisotropy stemming from the Rashba spin-orbit coupling, and that the critical end point is related to the helical phase modulation peculiar to these materials in the ideal Pauli-limited case. Furthermore, calculation results on the local density of states detectable in STM experiments are also presented.

Theoretical study of inverted sandwich type complexes of 4d transition metal elements: interesting similarities to and differences from 3d transition metal complexes.

PubMed

Kurokawa, Yusaku I; Nakao, Yoshihide; Sakaki, Shigeyoshi

2012-03-08

Inverted sandwich type complexes (ISTCs) of 4d metals, (μ-η(6):η(6)-C(6)H(6))[M(DDP)](2) (DDPH = 2-{(2,6-diisopropylphenyl)amino}-4-{(2,6-diisopropylphenyl)imino}pent-2-ene; M = Y, Zr, Nb, Mo, and Tc), were investigated with density functional theory (DFT) and MRMP2 methods, where a model ligand AIP (AIPH = (Z)-1-amino-3-imino-prop-1-ene) was mainly employed. When going to Nb (group V) from Y (group III) in the periodic table, the spin multiplicity of the ground state increases in the order singlet, triplet, and quintet for M = Y, Zr, and Nb, respectively, like 3d ISTCs reported recently. This is interpreted with orbital diagram and number of d electrons. However, the spin multiplicity decreases to either singlet or triplet in ISTC of Mo (group VI) and to triplet in ISTC of Tc (group VII), where MRMP2 method is employed because the DFT method is not useful here. These spin multiplicities are much lower than the septet of ISTC of Cr and the nonet of that of Mn. When going from 3d to 4d, the position providing the maximum spin multiplicity shifts to group V from group VII. These differences arise from the size of the 4d orbital. Because of the larger size of the 4d orbital, the energy splitting between two d(δ) orbitals of M(AIP) and that between the d(δ) and d(π) orbitals are larger in the 4d complex than in the 3d complex. Thus, when occupation on the d(δ) orbital starts, the low spin state becomes ground state, which occurs at group VI. Hence, the ISTC of Nb (group V) exhibits the maximum spin multiplicity.

NMR Shielding in Metals Using the Augmented Plane Wave Method

PubMed Central

2015-01-01

We present calculations of solid state NMR magnetic shielding in metals, which includes both the orbital and the complete spin response of the system in a consistent way. The latter contains an induced spin-polarization of the core states and needs an all-electron self-consistent treatment. In particular, for transition metals, the spin hyperfine field originates not only from the polarization of the valence s-electrons, but the induced magnetic moment of the d-electrons polarizes the core s-states in opposite direction. The method is based on DFT and the augmented plane wave approach as implemented in the WIEN2k code. A comparison between calculated and measured NMR shifts indicates that first-principle calculations can obtain converged results and are more reliable than initially concluded based on previous publications. Nevertheless large k-meshes (up to 2 000 000 k-points in the full Brillouin-zone) and some Fermi-broadening are necessary. Our results show that, in general, both spin and orbital components of the NMR shielding must be evaluated in order to reproduce experimental shifts, because the orbital part cancels the shift of the usually highly ionic reference compound only for simple sp-elements but not for transition metals. This development paves the way for routine NMR calculations of metallic systems. PMID:26322148

Field-controlled magnetic order with insulator-metal transitions in a periodic Anderson-like organic polymer.

PubMed

Ding, L J; Yao, K L; Fu, H H

2011-01-07

The zero- and low-temperature behaviors of a quasi-one-dimensional organic polymer proposed as a symmetrical periodic Anderson-like chain model, in which the localized f orbitals hybridize with the conduction orbitals at even sites, are investigated by means of many-body Green's function theory. In the absence of magnetic field, the ground state of the system turns out to be ferrimagnetic. The temperature-induced phase diagrams have been explored, where the competition between the Hubbard repulsion U on the localized f orbital and the hybridization strength V makes an important impact on the transition temperature. In a magnetic field, it is found that a 1/3 magnetization plateau appears and two critical fields indicating the insulator-metal transitions at zero temperature emerge, which are closely related to the energy bands. Furthermore, the single-site entanglement entropy is a good indicator of quantum phase transitions. The temperature-field-induced phase diagram has also been attained, wherein the magnetization plateau state, the gapless phase and the spin polarized state are revealed. The temperature dependence of thermodynamic quantities such as the magnetization, susceptibility and specific heat are calculated to characterize the corresponding phases. It is also found that the up-spin and down-spin hole excitations are responsible for the thermodynamic properties.

Spin-orbit coupling, strong correlation, and insulator-metal transitions: The J eff = 3 2 ferromagnetic Dirac-Mott insulator Ba 2 NaOsO 6

DOE PAGES

Gangopadhyay, Shruba; Pickett, Warren E.

2015-01-15

The double perovskite Ba 2NaOsO 6 (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium d1 compound and also uncommon by being a ferromagnetic open d-shell (Mott) insulator without Jahn-Teller (JT) distortion, is modeled using a density functional theory based hybrid functional incorporating exact exchange for correlated electronic orbitals and including the large spin-orbit coupling (SOC). The experimentally observed narrow-gap ferromagnetic insulating ground state is obtained, but only when including spin-orbit coupling, making this a Dirac-Mott insulator. The calculated easy axis along [110] is in accord with experiment, providing additional support that this approach provides a realisticmore » method for studying this system. The predicted spin density for [110] spin orientation is nearly cubic (unlike for other directions), providing an explanation for the absence of JT distortion. An orbital moment of –0.4μ B strongly compensates the +0.5μ B spin moment on Os, leaving a strongly compensated moment more in line with experiment. Remarkably, the net moment lies primarily on the oxygen ions. An insulator-metal transition, by rotating the magnetization direction with an external field under moderate pressure, is predicted as one consequence of strong SOC, and metallization under moderate pressure is predicted. In conclusion, a comparison is made with the isostructural, isovalent insulator Ba 2LiOsO 6, which, however, orders antiferromagnetically.« less

Chiral phases of superfluid 3He in an anisotropic medium

NASA Astrophysics Data System (ADS)

Sauls, J. A.

2013-12-01

Recent advances in the fabrication and characterization of anisotropic silica aerogels with exceptional homogeneity provide new insight into the nature of unconventional pairing in disordered anisotropic media. I report theoretical analysis and predictions for the equilibrium phases of superfluid 3He infused into a low-density, homogeneous uniaxial aerogel. Ginzburg-Landau (GL) theory for a class of equal-spin-pairing (ESP) states in a medium with uniaxial anisotropy is developed and used to analyze recent experiments on uniaxially strained aerogels. For 3He in an axially “stretched” aerogel, GL theory predicts a transition from normal liquid into a chiral Anderson-Morel phase at Tc1 in which the chirality axis l̂ is aligned along the strain axis. This orbitally aligned state is protected from random fluctuations in the anisotropy direction, has a positive nuclear magnetic resonance (NMR) frequency shift, a sharp NMR resonance line, and is identified with the high-temperature ESP-1 phase of superfluid 3He in axially stretched aerogel. A second transition into a biaxial phase is predicted to onset at a slightly lower temperature Tc2

Probing the spin-orbit Mott state in Sr3Ir2O7 by electron doping

NASA Astrophysics Data System (ADS)

Hogan, Thomas C.

Iridium-based members of the Ruddlesden-Popper family of oxide compounds are characterized by a unique combination of energetically comparable effects: crystal-field splitting, spin-orbit coupling, and electron-electron interactions are all present, and the combine to produce a Jeff = 1/2 ground state. In the bilayer member of this series, Sr3Ir2O7, this state manifests as electrically insulating, with unpaired Ir4+ spins aligned along the long axis of the unit cell to produce a G-type antiferromagnet with an ordered moment of 0.36 uB. In this work, this Mott state is destabilized by electron doping via La3+ substitution on the Sr-site to produce (Sr1-x Lax)3Ir2O7. The introduction of carriers initially causes nano-scale phase-separated regions to develop before driving a global insulator-to-metal transition at x=0.04. Coinciding with this transition is the disappearance of evidence of magnetic order in the system in either bulk magnetization or magnetic scattering experiments. The doping also enhances a structural order parameter observed in the parent compound at forbidden reciprocal lattice vectors. A more complete structural solution is proposed to account for this previously unresolved distortion, and also offers an explanation as to the anomalous net ferromagnetism seen prior in bulk measurements. Finally, spin dynamics are probed via a resonant x-ray technique to reveal evidence of spin-dimer-like behavior dominated by inter-plane interactions. This result supports a bond-operator treatment of the interaction Hamiltonian, and also explains the doping dependence of high temperature magnetic susceptibility.

Seasonal Variations of the James Webb Space Telescope Orbital Dynamics

NASA Technical Reports Server (NTRS)

Brown, Jonathan; Peterson, Jeremy; Villac, Benjamin; Yu, Wayne

2015-01-01

LV separation state is fixed ECEF, so inertial states vary with hourly, daily, monthly, and yearly frequencies The net effect of all frequencies leads to significant variations in orbit geometry Injection states can be matched with invariant manifolds of periodic orbits in the CR3BP to explain observed final orbit.

Control of the orbital ordering in manganite superlattices and impact on properties

NASA Astrophysics Data System (ADS)

Koçak, Ayşegül Begüm; Varignon, Julien; Lemal, Sébastien; Ghosez, Philippe; Lepetit, Marie-Bernadette

2017-09-01

The present paper theoretically studies the possibility to control the orbital ordering in manganite superlattices. Indeed, favored dz2eg -orbital occupancy is one of the proposed interpretations for the formation of a "dead" layer at the interfaces in manganite thin films and superlattices. We show here that favored dz2eg -orbital occupancy at the interfaces can be prevented by using alkaline-earth simple oxides as alternating layers in very thin superlattices. Such an alternating layer promotes the contraction of the manganite layers at the interfaces and favors a dx2-y2eg orbital occupancy. This result holds for different manganites, different alkaline-earth simple oxides, as well as different thicknesses of the two layers. While Boltzmann's transport calculations on different superlattices show unexpectedly only weak dependence of the electrical conductivity on the orbital ordering, the enhanced occupation of the dx2-y2 orbital should result in an increased Curie temperature.

State-dependent impulsive models of integrated pest management (IPM) strategies and their dynamic consequences.

PubMed

Tang, Sanyi; Cheke, Robert A

2005-03-01

A state-dependent impulsive model is proposed for integrated pest management (IPM). IPM involves combining biological, mechanical, and chemical tactics to reduce pest numbers to tolerable levels after a pest population has reached its economic threshold (ET). The complete expression of an orbitally asymptotically stable periodic solution to the model with a maximum value no larger than the given ET is presented, the existence of which implies that pests can be controlled at or below their ET levels. We also prove that there is no periodic solution with order larger than or equal to three, except for one special case, by using the properties of the LambertW function and Poincare map. Moreover, we show that the existence of an order two periodic solution implies the existence of an order one periodic solution. Various positive invariant sets and attractors of this impulsive semi-dynamical system are described and discussed. In particular, several horseshoe-like attractors, whose interiors can simultaneously contain stable order 1 periodic solutions and order 2 periodic solutions, are found and the interior structure of the horseshoe-like attractors is discussed. Finally, the largest invariant set and the sufficient conditions which guarantee the global orbital and asymptotic stability of the order 1 periodic solution in the meaningful domain for the system are given using the Lyapunov function. Our results show that, in theory, a pest can be controlled such that its population size is no larger than its ET by applying effects impulsively once, twice, or at most, a finite number of times, or according to a periodic regime. Moreover, our theoretical work suggests how IPM strategies could be used to alter the levels of the ET in the farmers' favour.

The frustrated fcc antiferromagnet Ba 2 YOsO 6: Structural characterization, magnetic properties and neutron scattering studies

DOE PAGES

Kermarrec, E.; Marjerrison, Casey A.; Thompson, C. M.; ...

2015-02-26

Here we report the crystal structure, magnetization, and neutron scattering measurements on the double perovskite Ba 2 YOsO 6. The Fmmore » $$\\bar{3}$$m space group is found both at 290 K and 3.5 K with cell constants a 0=8.3541(4) Å and 8.3435(4) Å, respectively. Os 5+ (5d 3) ions occupy a nondistorted, geometrically frustrated face-centered-cubic (fcc) lattice. A Curie-Weiss temperature θ ~₋700 K suggests the presence of a large antiferromagnetic interaction and a high degree of magnetic frustration. A magnetic transition to long-range antiferromagnetic order, consistent with a type-I fcc state below T N~69 K, is revealed by magnetization, Fisher heat capacity, and elastic neutron scattering, with an ordered moment of 1.65(6) μ B on Os 5+. The ordered moment is much reduced from either the expected spin-only value of ~3 μ B or the value appropriate to 4d 3 Ru 5+ in isostructural Ba 2 YRuO 6 of 2.2(1) μ B, suggesting a role for spin-orbit coupling (SOC). Triple-axis neutron scattering measurements of the order parameter suggest an additional first-order transition at T=67.45 K, and the existence of a second-ordered state. We find time-of-flight inelastic neutron results reveal a large spin gap Δ~17 meV, unexpected for an orbitally quenched, d 3 electronic configuration. In conclusion, we discuss this in the context of the ~5 meV spin gap observed in the related Ru 5+,4d 3 cubic double perovskite Ba 2YRuO 6, and attribute the ~3 times larger gap to stronger SOC present in this heavier, 5d, osmate system.« less

Orbital symmetry of charge-density-wave order in La 1.875Ba 0.125CuO 4 and YBa 2Cu 3O 6.67

DOE PAGES

A. J. Achkar; He, F.; Sutarto, R.; ...

2016-02-15

Recent theories of charge density wave (CDW) order in high temperature superconductors have predicted a primarily d CDW orbital symmetry. Here, we report on the orbital symmetry of CDW order in the canonical cuprate superconductors La 1.875Ba 0.125CuO 4 (LBCO) and YBa 2Cu 3O 6.67 (YBCO), using resonant soft x-ray scattering and a model mapped to the CDW orbital symmetry. From measurements sensitive to the O sublattice, we conclude that LBCO has predominantly s0 CDW orbital symmetry, in contrast to the d orbital symmetry recently reported in other cuprates. Additionally, we show for YBCO that the CDW orbital symmetry differsmore » along the a and b crystal axes and that these both differ from LBCO. This work highlights CDW orbital symmetry as an additional key property that distinguishes the di erent cuprate families.« less

One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: Analysis of basic electronic effects

NASA Astrophysics Data System (ADS)

Gräfenstein, Jürgen; Cremer, Dieter

2004-12-01

For the first time, the nuclear magnetic resonance (NMR) spin-spin coupling mechanism is decomposed into one-electron and electron-electron interaction contributions to demonstrate that spin-information transport between different orbitals is not exclusively an electron-exchange phenomenon. This is done using coupled perturbed density-functional theory in conjunction with the recently developed J-OC-PSP [=J-OC-OC-PSP: Decomposition of J into orbital contributions using orbital currents and partial spin polarization)] method. One-orbital contributions comprise Ramsey response and self-exchange effects and the two-orbital contributions describe first-order delocalization and steric exchange. The two-orbital effects can be characterized as external orbital, echo, and spin transport contributions. A relationship of these electronic effects to zeroth-order orbital theory is demonstrated and their sign and magnitude predicted using simple models and graphical representations of first order orbitals. In the case of methane the two NMR spin-spin coupling constants result from totally different Fermi contact coupling mechanisms. 1J(C,H) is the result of the Ramsey response and the self-exchange of the bond orbital diminished by external first-order delocalization external one-orbital effects whereas 2J(H,H) spin-spin coupling is almost exclusively mitigated by a two-orbital steric exchange effect. From this analysis, a series of prediction can be made how geometrical deformations, electron lone pairs, and substituent effects lead to a change in the values of 1J(C,H) and 2J(H,H), respectively, for hydrocarbons.

Surface nematic order in iron pnictides

NASA Astrophysics Data System (ADS)

Song, Kok Wee; Koshelev, Alexei E.

2016-09-01

Electronic nematicity plays an important role in iron-based superconductors. These materials have a layered structure and the theoretical description of their magnetic and nematic transitions has been well established in the two-dimensional approximation, i.e., when the layers can be treated independently. However, the interaction between iron layers mediated by electron tunneling may cause nontrivial three-dimensional behavior. Starting from the simplest model for orbital nematic in a single layer, we investigate the influence of interlayer tunneling on the bulk nematic order and a possible preemptive state where this order is only formed near the surface. We found that the interlayer tunneling suppresses the bulk nematicity, which makes favorable the formation of a surface nematic order above the bulk transition temperature. The purely electronic tunneling Hamiltonian, however, favors a nematic order parameter that alternates from layer to layer. The uniform bulk state typically observed experimentally may be stabilized by the coupling with the elastic lattice deformation. Depending on the strength of this coupling, we found three regimes: (i) surface nematic and alternating bulk order, (ii) surface nematic and uniform bulk order, and (iii) uniform bulk order without the intermediate surface phase. The intermediate surface-nematic state may resolve the current controversy about the existence of a weak nematic transition in the compound BaFe2As2 -xPx .

How do I order cloud-free MISR data for my region?

Atmospheric Science Data Center

2016-02-19

... viewing the browse images for your region, note the orbit numbers of interest. The MISR Production Report lists the most currently available data for the selected orbits. Include those orbit numbers when submitting the search for data through the MISR Order and ...

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

NASA Astrophysics Data System (ADS)

Guo, Yang; Sivalingam, Kantharuban; Valeev, Edward F.; Neese, Frank

2016-03-01

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling "partially contracted" NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient "electron pair prescreening" that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.

Electronic origin of structural transition in 122 Fe based superconductors

NASA Astrophysics Data System (ADS)

Ghosh, Haranath; Sen, Smritijit; Ghosh, Abyay

2017-03-01

Direct quantitative correlations between the orbital order and orthorhombicity is achieved in a number of Fe-based superconductors of 122 family. The former (orbital order) is calculated from first principles simulations using experimentally determined doping and temperature dependent structural parameters while the latter (the orthorhombicity) is taken from already established experimental studies; when normalized, both the above quantities quantitatively corresponds to each other in terms of their doping as well as temperature variations. This proves that the structural transition in Fe-based materials is electronic in nature due to orbital ordering. An universal correlations among various structural parameters and electronic structure are also obtained. Most remarkable among them is the mapping of two Fe-Fe distances in the low temperature orthorhombic phase, with the band energies Edxz, Edyz of Fe at the high symmetry points of the Brillouin zone. The fractional co-ordinate zAs of As which essentially determines anion height is inversely (directly) proportional to Fe-As bond distances (with exceptions of K doped BaFe2As2) for hole (electron) doped materials as a function of doping. On the other hand, Fe-As bond-distance is found to be inversely (directly) proportional to the density of states at the Fermi level for hole (electron) doped systems. Implications of these results to current issues of Fe based superconductivity are discussed.

Induced unconventional superconductivity on the surface states of Bi2Te3 topological insulator.

PubMed

Charpentier, Sophie; Galletti, Luca; Kunakova, Gunta; Arpaia, Riccardo; Song, Yuxin; Baghdadi, Reza; Wang, Shu Min; Kalaboukhov, Alexei; Olsson, Eva; Tafuri, Francesco; Golubev, Dmitry; Linder, Jacob; Bauch, Thilo; Lombardi, Floriana

2017-12-08

Topological superconductivity is central to a variety of novel phenomena involving the interplay between topologically ordered phases and broken-symmetry states. The key ingredient is an unconventional order parameter, with an orbital component containing a chiral p x  + ip y wave term. Here we present phase-sensitive measurements, based on the quantum interference in nanoscale Josephson junctions, realized by using Bi 2 Te 3 topological insulator. We demonstrate that the induced superconductivity is unconventional and consistent with a sign-changing order parameter, such as a chiral p x  + ip y component. The magnetic field pattern of the junctions shows a dip at zero externally applied magnetic field, which is an incontrovertible signature of the simultaneous existence of 0 and π coupling within the junction, inherent to a non trivial order parameter phase. The nano-textured morphology of the Bi 2 Te 3 flakes, and the dramatic role played by thermal strain are the surprising key factors for the display of an unconventional induced order parameter.

Frequency and time-domain inspiral templates for comparable mass compact binaries in eccentric orbits

NASA Astrophysics Data System (ADS)

Tanay, Sashwat; Haney, Maria; Gopakumar, Achamveedu

2016-03-01

Inspiraling compact binaries with non-negligible orbital eccentricities are plausible gravitational wave (GW) sources for the upcoming network of GW observatories. In this paper, we present two prescriptions to compute post-Newtonian (PN) accurate inspiral templates for such binaries. First, we adapt and extend the postcircular scheme of Yunes et al. [Phys. Rev. D 80, 084001 (2009)] to obtain a Fourier-domain inspiral approximant that incorporates the effects of PN-accurate orbital eccentricity evolution. This results in a fully analytic frequency-domain inspiral waveform with Newtonian amplitude and 2PN-order Fourier phase while incorporating eccentricity effects up to sixth order at each PN order. The importance of incorporating eccentricity evolution contributions to the Fourier phase in a PN-consistent manner is also demonstrated. Second, we present an accurate and efficient prescription to incorporate orbital eccentricity into the quasicircular time-domain TaylorT4 approximant at 2PN order. New features include the use of rational functions in orbital eccentricity to implement the 1.5PN-order tail contributions to the far-zone fluxes. This leads to closed form PN-accurate differential equations for evolving eccentric orbits, and the resulting time-domain approximant is accurate and efficient to handle initial orbital eccentricities ≤0.9 . Preliminary GW data analysis implications are probed using match estimates.

Chiral Modes at Exceptional Points in Exciton-Polariton Quantum Fluids

NASA Astrophysics Data System (ADS)

Gao, T.; Li, G.; Estrecho, E.; Liew, T. C. H.; Comber-Todd, D.; Nalitov, A.; Steger, M.; West, K.; Pfeiffer, L.; Snoke, D. W.; Kavokin, A. V.; Truscott, A. G.; Ostrovskaya, E. A.

2018-02-01

We demonstrate the generation of chiral modes-vortex flows with fixed handedness in exciton-polariton quantum fluids. The chiral modes arise in the vicinity of exceptional points (non-Hermitian spectral degeneracies) in an optically induced resonator for exciton polaritons. In particular, a vortex is generated by driving two dipole modes of the non-Hermitian ring resonator into degeneracy. Transition through the exceptional point in the space of the system's parameters is enabled by precise manipulation of real and imaginary parts of the closed-wall potential forming the resonator. As the system is driven to the vicinity of the exceptional point, we observe the formation of a vortex state with a fixed orbital angular momentum (topological charge). This method can be extended to generate higher-order orbital angular momentum states through coalescence of multiple non-Hermitian spectral degeneracies. Our Letter demonstrates the possibility of exploiting nontrivial and counterintuitive properties of waves near exceptional points in macroscopic quantum systems.

Spin-orbit coupling in ultracold Fermi gases of 173Yb atoms

NASA Astrophysics Data System (ADS)

Song, Bo; He, Chengdong; Hajiyev, Elnur; Ren, Zejian; Seo, Bojeong; Cai, Geyue; Amanov, Dovran; Zhang, Shanchao; Jo, Gyu-Boong

2017-04-01

Synthetic spin-orbit coupling (SOC) in cold atoms opens an intriguing new way to probe nontrivial topological orders beyond natural conditions. Here, we report the realization of the SOC physics both in a bulk system and in an optical lattice. First, we demonstrate two hallmarks induced from SOC in a bulk system, spin dephasing in the Rabi oscillation and asymmetric atomic distribution in the momentum space respectively. Then we describe the observation of non-trivial spin textures and the determination of the topological phase transition in a spin-dependent optical lattice dressed by the periodic Raman field. Furthermore, we discuss the quench dynamics between topological and trivial states by suddenly changing the band topology. Our work paves a new way to study non-equilibrium topological states in a controlled manner. Funded by Croucher Foundation and Research Grants Council (RGC) of Hong Kong (Project ECS26300014, GRF16300215, GRF16311516, and Croucher Innovation Grants).

Strongly contracted canonical transformation theory

NASA Astrophysics Data System (ADS)

Neuscamman, Eric; Yanai, Takeshi; Chan, Garnet Kin-Lic

2010-01-01

Canonical transformation (CT) theory describes dynamic correlation in multireference systems with large active spaces. Here we discuss CT theory's intruder state problem and why our previous approach of overlap matrix truncation becomes infeasible for sufficiently large active spaces. We propose the use of strongly and weakly contracted excitation operators as alternatives for dealing with intruder states in CT theory. The performance of these operators is evaluated for the H2O, N2, and NiO molecules, with comparisons made to complete active space second order perturbation theory and Davidson-corrected multireference configuration interaction theory. Finally, using a combination of strongly contracted CT theory and orbital-optimized density matrix renormalization group theory, we evaluate the singlet-triplet gap of free base porphin using an active space containing all 24 out-of-plane 2p orbitals. Modeling dynamic correlation with an active space of this size is currently only possible using CT theory.

Rashba spin-orbit coupling and orbital chirality in magnetic bilayers

NASA Astrophysics Data System (ADS)

Lee, Hyun-Woo

2013-03-01

The phenomenon of the Rashba spin-orbit coupling is examined theoretically for an ultrathin magnetic layer in contact with a non-magnetic heavy metal layer. From first-principles calculation, large Rashba parameter of order 1 eV .Å is obtained, which is strong enough to generate large spin transfer torque of spin-orbit coupling origin. Large Rashba parameter is attributed to the orbital mixing of 3 d magnetic atoms and non-magnetic heavy elements with significant atomic spin-orbit coupling. Interestingly the magnitude and sign of the parameter vary from energy bands to bands, which we attribute to band-specific chiral ordering of orbital angular momentum. Through a simple tight-binding model analysis, we demonstrate that d-orbital hybridization allowed by the breaking of structural inversion symmetry generates band-specific chiral ordering of orbital angular momentum, which combines with atomic spin-orbit coupling to give rise to band-specific Rashba parameter. The band-dependence of the Rashba parameter is discussed in connection with recent experiments and we argue that the dependence may be utilized to enhance device application potentials. This work is supported by NRF grant (2010-0008529, 2011-0015631, 2010-0014109, 2011-0030789).

Measuring Orbital Angular Momentum (OAM) States of Vortex Beams with Annular Gratings

PubMed Central

Zheng, Shuang; Wang, Jian

2017-01-01

Measuring orbital angular momentum (OAM) states of vortex beams is of great importance in diverse applications employing OAM-carrying vortex beams. We present a simple and efficient scheme to measure OAM states (i.e. topological charge values) of vortex beams with annular gratings. The magnitude of the topological charge value is determined by the number of dark fringes after diffraction, and the sign of the topological charge value is distinguished by the orientation of the diffraction pattern. We first theoretically study the diffraction patterns using both annular amplitude and phase gratings. The annular phase grating shows almost 10-dB better diffraction efficiency compared to the annular amplitude grating. We then experimentally demonstrate the OAM states measurement of vortex beams using annular phase grating. The scheme works well even for high-order vortex beams with topological charge value as high as ± 25. We also experimentally show the evolution of diffraction patterns when slightly changing the fractional topological charge value of vortex beam from 0.1 to 1.0. In addition, the proposed scheme shows potential large tolerance of beam alignment during the OAM states measurement of vortex beams. PMID:28094325

Optogalvanic spectroscopy of the C"5Pi ui-A' 5Sigma+g electronic system of N2.

PubMed

Pirali, O; Tokaryk, D W

2006-11-28

We have recorded spectra involving the 3-1, 4-2, 2-0, and 2-2 bands of the C" 5Pi(ui)-A' (5)Sigma+(g) electronic system of N(2) using optogalvanic detection in a discharge through a supersonic jet expansion of argon mixed with a trace of nitrogen gas. The spectra have an effective rotational temperature of about 45 K. They involve all five spin-orbit components of the C" 5Pi(ui) state, which has allowed for precise determination of the spin-orbit coupling in this state. Analysis of the C" 5Pi(ui) state Lambda-doubling shows that it is caused primarily by a first-order spin-spin effect rather than by interaction with Sigma(u) (+/-) states. Our results allow us to assign lines in the 4-2 and 2-0 bands observed in a fluorescence depletion experiment conducted over ten years ago [Ch. Ottinger and A. F. Vilesov, J. Chem. Phys. 103, 9929 (1995)], and to comment on the suggestion that perturbations to the C (3)Pi(u) v=1 level of N(2) arise from interactions with the C" 5Pi(ui) state.

Measuring Orbital Angular Momentum (OAM) States of Vortex Beams with Annular Gratings.

PubMed

Zheng, Shuang; Wang, Jian

2017-01-17

Measuring orbital angular momentum (OAM) states of vortex beams is of great importance in diverse applications employing OAM-carrying vortex beams. We present a simple and efficient scheme to measure OAM states (i.e. topological charge values) of vortex beams with annular gratings. The magnitude of the topological charge value is determined by the number of dark fringes after diffraction, and the sign of the topological charge value is distinguished by the orientation of the diffraction pattern. We first theoretically study the diffraction patterns using both annular amplitude and phase gratings. The annular phase grating shows almost 10-dB better diffraction efficiency compared to the annular amplitude grating. We then experimentally demonstrate the OAM states measurement of vortex beams using annular phase grating. The scheme works well even for high-order vortex beams with topological charge value as high as ± 25. We also experimentally show the evolution of diffraction patterns when slightly changing the fractional topological charge value of vortex beam from 0.1 to 1.0. In addition, the proposed scheme shows potential large tolerance of beam alignment during the OAM states measurement of vortex beams.

Electronic structure and magnetic anisotropy of L1{sub 0}-FePt thin film studied by hard x-ray photoemission spectroscopy and first-principles calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ueda, S.; Synchrotron X-ray Station at SPring-8, National Institute for Materials Science, Sayo, Hyogo 679-5148; Mizuguchi, M.

2016-07-25

We have studied the electronic structure of the L1{sub 0} ordered FePt thin film by hard x-ray photoemission spectroscopy (HAXPES), cluster model, and first-principles calculations to investigate the relationship between the electronic structure and perpendicular magneto-crystalline anisotropy (MCA). The Fe 2p core-level HAXPES spectrum of the ordered film revealed the strong electron correlation in the Fe 3d states and the hybridization between the Fe 3d and Pt 5d states. By comparing the experimental valence band structure with the theoretical density of states, the strong electron correlation in the Fe 3d states modifies the valence band electronic structure of the L1{submore » 0} ordered FePt thin film through the Fe 3d-Pt 5d hybridization. These results strongly suggest that the strong electron correlation effect in the Fe 3d states and the Fe 3d-Pt 5d hybridization as well as the spin-orbit interaction in the Pt 5d states play important roles in the perpendicular MCA for L1{sub 0}-FePt.« less

Nematic order on the surface of a three-dimensional topological insulator

NASA Astrophysics Data System (ADS)

Lundgren, Rex; Yerzhakov, Hennadii; Maciejko, Joseph

2017-12-01

We study the spontaneous breaking of rotational symmetry in the helical surface state of three-dimensional topological insulators due to strong electron-electron interactions, focusing on time-reversal invariant nematic order. Owing to the strongly spin-orbit coupled nature of the surface state, the nematic order parameter is linear in the electron momentum and necessarily involves the electron spin, in contrast with spin-degenerate nematic Fermi liquids. For a chemical potential at the Dirac point (zero doping), we find a first-order phase transition at zero temperature between isotropic and nematic Dirac semimetals. This extends to a thermal phase transition that changes from first to second order at a finite-temperature tricritical point. At finite doping, we find a transition between isotropic and nematic helical Fermi liquids that is second order even at zero temperature. Focusing on finite doping, we discuss various observable consequences of nematic order, such as anisotropies in transport and the spin susceptibility, the partial breakdown of spin-momentum locking, collective modes and induced spin fluctuations, and non-Fermi-liquid behavior at the quantum critical point and in the nematic phase.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sunahori, Fumie X.; Nagarajan, Ramya; Clouthier, Dennis J., E-mail: dclaser@uky.edu

The cold boron carbide free radical (BC X {sup 4}Σ{sup −}) has been produced in a pulsed discharge free jet expansion using a precursor mixture of trimethylborane in high pressure argon. High resolution laser induced fluorescence spectra have been obtained for the B {sup 4}Σ{sup −}–X {sup 4}Σ{sup −} and E {sup 4}Π–X {sup 4}Σ{sup −} band systems of both {sup 11}BC and {sup 10}BC. An optical-optical double resonance (OODR) scheme was implemented to study the finer details of both band systems. This involved pumping a single rotational level of the B state with one laser and then recording the various allowed transitions from themore » intermediate B state to the final E state with a second laser by monitoring the subsequent E–X ultraviolet fluorescence. In this fashion, we were able to prove unambiguously that, contrary to previous studies, the spin-spin constant λ is negative in the ground state and positive in the B {sup 4}Σ{sup −} excited state. It has been shown that λ″ < 0 is in fact expected based on a semiempirical second order perturbation theory calculation of the magnitude of the spin-spin constant. The OODR spectra have also been used to validate our assignments of the complex and badly overlapped E {sup 4}Π–X {sup 4}Σ{sup −} 0-0 and 1-0 bands of {sup 11}BC. The E–X 0-0 band of {sup 10}BC was found to be severely perturbed. The ground state main electron configuration is …3σ{sup 2}4σ{sup 2}5σ{sup 1}1π{sup 2}2π{sup 0} and the derived bond lengths show that there is a 0.03 Å contraction in the B state, due to the promotion of an electron from the 4σ antibonding orbital to the 5σ bonding orbital. In contrast, the bond length elongates by 0.15 Å in the E state, a result of promoting an electron from the 5σ bonding orbital to the 2π antibonding orbitals.« less

Orbital debris removal using ground-based lasers

NASA Technical Reports Server (NTRS)

Taylor, Charles R.

1996-01-01

Orbiting the Earth are spent rocket stages, non-functioning satellites, hardware from satellite deployment and staging, fragments of exploded spacecraft, and other relics of decades of space exploration: orbital debris. The United States Space Command tracks and maintains a catalog of the largest objects. The catalog contains over 7000 objects. Recent studies have assessed the debris environment in an effort to estimate the number of smaller particles and the probability of a collision causing catastrophic damage to a functioning spacecraft. The results of the studies can be used to show, for example, that the likelihood of a collision of a particle larger than about one centimeter in diameter with the International Space Station during a 10-year period is a few percent, roughly in agreement with earlier estimates for Space Station Freedom. Particles greater than about one centimeter in diameter pose the greatest risk to shielded spacecraft. There are on the order of 105 such particles in low Earth orbit. The United States National Space Policy, begun in 1988, is to minimize debris consistent with mission requirements. Measures such as venting unused fuel to prevent explosions, retaining staging and deployment hardware, and shielding against smaller debris have been taken by the U.S. and other space faring nations. There is at present no program to remove debris from orbit. The natural tendency for upper atmospheric drag to remove objects from low Earth orbit is more than balanced by the increase in the number of debris objects from new launches and fragmentation of existing objects. In this paper I describe a concept under study by the Program Development Laboratory of Marshall Space Flight Center and others to remove debris with a ground-based laser. A longer version of this report, including figures, is available from the author.

Antiferromagnetic S=1/2 spin chain driven by p-orbital ordering in CsO2.

PubMed

Riyadi, Syarif; Zhang, Baomin; de Groot, Robert A; Caretta, Antonio; van Loosdrecht, Paul H M; Palstra, Thomas T M; Blake, Graeme R

2012-05-25

We demonstrate, using a combination of experiment and density functional theory, that orbital ordering drives the formation of a one-dimensional (1D) S=1/2 antiferromagnetic spin chain in the 3D rocksalt structure of cesium superoxide (CsO2). The magnetic superoxide anion (O2(-)) exhibits degeneracy of its 2p-derived molecular orbitals, which is lifted by a structural distortion on cooling. A spin chain is then formed by zigzag ordering of the half-filled superoxide orbitals, promoting a superexchange pathway mediated by the p(z) orbitals of Cs(+) along only one crystal direction. This scenario is analogous to the 3d-orbital-driven spin chain found in the perovskite KCuF3 and is the first example of an inorganic quantum spin system with unpaired p electrons.

Improper ferroelectric polarization in a perovskite driven by intersite charge transfer and ordering

NASA Astrophysics Data System (ADS)

Chen, Wei-Tin; Wang, Chin-Wei; Wu, Hung-Cheng; Chou, Fang-Cheng; Yang, Hung-Duen; Simonov, Arkadiy; Senn, M. S.

2018-04-01

It is of great interest to design and make materials in which ferroelectric polarization is coupled to other order parameters such as lattice, magnetic, and electronic instabilities. Such materials will be invaluable in next-generation data storage devices. Recently, remarkable progress has been made in understanding improper ferroelectric coupling mechanisms that arise from lattice and magnetic instabilities. However, although theoretically predicted, a compact lattice coupling between electronic and ferroelectric (polar) instabilities has yet to be realized. Here we report detailed crystallographic studies of a perovskite HgAMn3A'Mn4BO12 that is found to exhibit a polar ground state on account of such couplings that arise from charge and orbital ordering on both the A'- and B-sites, which are themselves driven by a highly unusual MnA '-MnB intersite charge transfer. The inherent coupling of polar, charge, orbital, and hence magnetic degrees of freedom make this a system of great fundamental interest, and demonstrating ferroelectric switching in this and a host of recently reported hybrid improper ferroelectrics remains a substantial challenge.

Orbiting pairs of walking droplets: Dynamics and stability

NASA Astrophysics Data System (ADS)

Oza, Anand U.; Siéfert, Emmanuel; Harris, Daniel M.; Moláček, Jan; Bush, John W. M.

2017-05-01

A decade ago, Couder and Fort [Phys. Rev. Lett. 97, 154101 (2006)], 10.1103/PhysRevLett.97.154101 discovered that a millimetric droplet sustained on the surface of a vibrating fluid bath may self-propel through a resonant interaction with its own wave field. We here present the results of a combined experimental and theoretical investigation of the interactions of such walking droplets. Specifically, we delimit experimentally the different regimes for an orbiting pair of identical walkers and extend the theoretical model of Oza et al. [J. Fluid Mech. 737, 552 (2013)], 10.1017/jfm.2013.581 in order to rationalize our observations. A quantitative comparison between experiment and theory highlights the importance of spatial damping of the wave field. Our results also indicate that walkers adapt their impact phase according to the local wave height, an effect that stabilizes orbiting bound states.

Searching for Supersolidity in Ultracold Atomic Bose Condensates with Rashba Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Liao, Renyuan

2018-04-01

We developed a functional integral formulation for the stripe phase of spinor Bose-Einstein condensates with Rashba spin-orbit coupling. The excitation spectrum is found to exhibit double gapless band structures, identified to be two Goldstone modes resulting from spontaneously broken internal gauge symmetry and translational invariance symmetry. The sound velocities display anisotropic behavior with the lower branch vanishing in the direction perpendicular to the stripe in the x -y plane. At the transition point between the plane-wave phase and the stripe phase, physical quantities such as fluctuation correction to the ground-state energy and quantum depletion of the condensates exhibit discontinuity, characteristic of the first-order phase transition. Despite strong quantum fluctuations induced by Rashba spin-orbit coupling, we show that the supersolid phase is stable against quantum depletion. Finally, we extend our formulation to finite temperatures to account for interactions between excitations.

Probing α -RuCl3 Beyond Magnetic Order: Effects of Temperature and Magnetic Field

NASA Astrophysics Data System (ADS)

Winter, Stephen M.; Riedl, Kira; Kaib, David; Coldea, Radu; Valentí, Roser

2018-02-01

Recent studies have brought α -RuCl3 to the forefront of experimental searches for materials realizing Kitaev spin-liquid physics. This material exhibits strongly anisotropic exchange interactions afforded by the spin-orbit coupling of the 4 d Ru centers. We investigate the dynamical response at finite temperature and magnetic field for a realistic model of the magnetic interactions in α -RuCl3 . These regimes are thought to host unconventional paramagnetic states that emerge from the suppression of magnetic order. Using exact diagonalization calculations of the quantum model complemented by semiclassical analysis, we find a very rich evolution of the spin dynamics as the applied field suppresses the zigzag order and stabilizes a quantum paramagnetic state that is adiabatically connected to the fully polarized state at high fields. At finite temperature, we observe large redistributions of spectral weight that can be attributed to the anisotropic frustration of the model. These results are compared to recent experiments and provide a road map for further studies of these regimes.

Evidence for short-range magnetic order in the nematic phase of FeSe from anisotropic in-plane magnetostriction and susceptibility measurements

NASA Astrophysics Data System (ADS)

He, Mingquan; Wang, Liran; Hardy, Frédéric; Xu, Liping; Wolf, Thomas; Adelmann, Peter; Meingast, Christoph

2018-03-01

The nature of the nematic state in FeSe remains one of the major unsolved mysteries in Fe-based superconductors. Both spin and orbital physics have been invoked to explain the origin of this phase. Here we present experimental evidence for frustrated, short-range magnetic order, as suggested by several recent theoretical works, in the nematic state of FeSe. We use a combination of magnetostriction, susceptibility, and resistivity measurements to probe the in-plane anisotropies of the nematic state and its associated fluctuations. Despite the absence of long-range magnetic order in FeSe, we observe a sizable in-plane magnetic susceptibility anisotropy, which is responsible for the field-induced in-plane distortion inferred from magnetostriction measurements. Further we demonstrate that all three anisotropies in FeSe are very similar to those of BaFe2As2 , which strongly suggests that the nematic phase in FeSe is also of magnetic origin.

First principles studies of the dependence of magnetism on the crystal phase in 4d and 5d late transition metals

NASA Astrophysics Data System (ADS)

Hüger, E.; Osuch, K.

2005-03-01

We investigate the possibility of inducing ferromagnetic order in 4d and 5d late transition metals through crystal symmetry change. First principles, self-consistent density functional theory calculations, with spin-orbit coupling included, performed at 0 K show that ferromagnetism occurs in the bulk of Rh and Pd at the optimum lattice constant if Rh is in the bcc and Pd in the hcp/dhcp phase. The ferromagnetic order originates in the d-band occupancy of Rh or Pd which locates the Fermi energy at the top of the highest peak of the respective (paramagnetic) density of states induced by the bcc or hcp/dhcp structure. This peak in the density of states is caused by flat bands which lie at the surface of the respective Brillouin zone. For a bcc crystal these flat bands have the eg character and are positioned at the surface of the bcc Brillouin zone along the N-P line. The origin of the flatness of the bands was found to be the translation symmetry of the cubic lattice which causes the bands with the eg character to be narrow along the k-lines whose k-vector directions are furthest off the directions to which the orbitals of the eg symmetry point. Due to the d-band occupancy of Rh these flat bands lie in the paramagnetic state at the Fermi energy, whereas in the ferromagnetic state they exhibit the largest energetic split. This indicates that a smaller degree of orbital overlap narrows electronic bands enhancing the tendency of the system for ferromagnetic band split. For the hcp/dhcp structure the states contributing to the high density of para-magnetic states at the Fermi level of Pd lie in the vicinity of the M-L line of the hcp Brillouin zone boundary, which possesses a high number of symmetry (M and L) points. Moreover, the M-L line is aligned with the stacking sequence direction ([0001]) which is furthest off the densest-packed atomic chain direction of an hcp-crystal and, consequently, the weakest-bond direction in the crystal. This makes the narrow bands along the M-L line flat. The instability of the bcc and the meta-stability of the hcp crystal phase modifications for metals with native close-packed crystal structures is subsequently analysed in order to find whether they can be grown as films on suitable substrates.

Orbital service module systems analysis study documentation. Volume 1: Executive summary

NASA Technical Reports Server (NTRS)

1978-01-01

Potentially feasible system concepts for providing additional power, thermal control, and attitude to the baseline orbiter were investigated in order to support a greater variety of space missions and to extend the orbiter's ability to remain in orbit. Results of these analyses include an incremental growth plan that offers the flexibility of adding capability as, and when, it is needed in order to satisfy emerging user requirements.

Coupled orbit-attitude dynamics and relative state estimation of spacecraft near small Solar System bodies

NASA Astrophysics Data System (ADS)

Misra, Gaurav; Izadi, Maziar; Sanyal, Amit; Scheeres, Daniel

2016-04-01

The effects of dynamical coupling between the rotational (attitude) and translational (orbital) motion of spacecraft near small Solar System bodies is investigated. This coupling arises due to the weak gravity of these bodies, as well as solar radiation pressure. The traditional approach assumes a point-mass spacecraft model to describe the translational motion of the spacecraft, while the attitude motion is considered to be completely decoupled from the translational motion. The model used here to describe the rigid-body spacecraft dynamics includes the non-uniform rotating gravity field of the small body up to second degree and order along with the attitude dependent terms, solar tide, and solar radiation pressure. This model shows that the second degree and order gravity terms due to the small body affect the dynamics of the spacecraft to the same extent as the orbit-attitude coupling due to the primary gravity (zeroth order) term. Variational integrators are used to simulate the dynamics of both the rigid spacecraft and the point mass. The small bodies considered here are modeled after Near-Earth Objects (NEO) 101955 Bennu, and 25143 Itokawa, and are assumed to be triaxial ellipsoids with uniform density. Differences in the numerically obtained trajectories of a rigid spacecraft and a point mass are then compared, to illustrate the impact of the orbit-attitude coupling on spacecraft dynamics in proximity of small bodies. Possible implications on the performance of model-based spacecraft control and on the station-keeping budget, if the orbit-attitude coupling is not accounted for in the model of the dynamics, are also discussed. An almost globally asymptotically stable motion estimation scheme based solely on visual/optical feedback that estimates the relative motion of the asteroid with respect to the spacecraft is also obtained. This estimation scheme does not require a model of the dynamics of the asteroid, which makes it perfectly suited for asteroids whose properties are not well known.

Orbital Ordering Transition in La_4Ru_2O_10 probed by O K-edge X-ray Absorption

NASA Astrophysics Data System (ADS)

Denlinger, J. D.; Rossnagel, Kai; Allen, J. W.; Khalifah, P.; Mandrus, D.; Cava, R. J.

2004-03-01

The layered ruthenate compound La_4Ru_2O_10 undergoes a first order monoclinic-to-triclinic structural phase transition at 160 K. An accompanying loss of the Ru local moment gives evidence for a full orbital ordering transition in which the Ru d_yz orbitals become completely unoccupied in the low temperature phase.(P. Khalifah et al.), Science 297, 2237 (2002). Via hybridization of Ru t_2g and O 2p orbitals this temperature-dependent Ru orbital ordering can be indirectly probed using polarized O K-edge x-ray absorption spectroscopy (XAS). O 1s core-level energy shifts allow O site-specific separation of Ru t_2g hybridizations. Identification of O sites is accomplished using polarized XAS angular dependence as well as by O 2p valence PDOS obtained from site-selective soft x-ray emission. Distinct XAS energy and intensity changes are observed upon cooling through the phase transition and are rationalized within the framework of the complete orbital ordering scenario. Supported by the U.S. NSF at U. Mich. (DMR-03-02825) and by the DOE at the Advanced Light Source (DE-AC03-76SF00098).

Relief of frustration in the Heisenberg pyrochlore antiferromagnet Gd2Pt2O7

NASA Astrophysics Data System (ADS)

Hallas, A. M.; Sharma, A. Z.; Cai, Y.; Munsie, T. J.; Wilson, M. N.; Tachibana, M.; Wiebe, C. R.; Luke, G. M.

2016-10-01

The gadolinium pyrochlores Gd2B2O7 are among the best realizations of antiferromagnetically coupled Heisenberg spins on a pyrochlore lattice. We present a magnetic characterization of Gd2Pt2O7 , a unique member of this family. Magnetic susceptibility, heat capacity, and muon spin relaxation measurements show that Gd2Pt2O7 undergoes an antiferromagnetic ordering transition at TN=1.6 K. This transition is strongly first order, as indicated by the sharpness of the heat capacity anomaly, thermal hysteresis in the magnetic susceptibility, and a nondivergent relaxation rate in μ SR . The form of the heat capacity below TN suggests that the ground state is an anisotropic collinear antiferromagnet with an excitation spectrum that is gapped by 0.245(1) meV. The ordering temperature in Gd2Pt2O7,TN=1.6 K, is a substantial 160% increase from other gadolinium pyrochlores, which are all known to order at 1 K or lower. We attribute this enhancement in TN to the B -site cation, platinum. Despite being nonmagnetic, platinum has a filled 5 d t2 g orbital and an empty 5 d eg orbital that can facilitate superexchange. Thus, the magnetic frustration in Gd2Pt2O7 is partially "relieved," thereby promoting magnetic order.

Fractional and hidden magnetic excitations in f-electron metal Yb2Pt2Pb

NASA Astrophysics Data System (ADS)

Zaliznyak, Igor

Quantum states with fractionalized excitations such as spinons in one-dimensional chains are commonly viewed as belonging to the domain of S=1/2 spin systems. However, recent experiments on the quantum antiferromagnet Yb2Pt2Pb, part of a large family of R2T2X (R=rare earth, T=transition metal, X=main group) materials spectacularly disqualify this opinion. The results show that spinons can also emerge in an f-electron system with strong spin-orbit coupling, where magnetism is mainly associated with large and anisotropic orbital moment. Here, the competition of several high-energy interactions Coulomb repulsion, spin-orbit coupling, crystal field, and the peculiar crystal structure, which combines low dimensionality and geometrical frustration, lead to the emergence, at low energy, of an effective spin-1/2, purely quantum Hamiltonian. Consequently, it produces unusual spin-liquid states and fractional excitations enabled by the inherently quantum mechanical nature of the moments. The emergent quantum spins bear the unique birthmark of their unusual origin in that they only lead to measurable longitudinal magnetic fluctuations, while the transverse excitations such as spin waves remain invisible to scattering experiments. Similarlyhidden would be transverse magnetic ordering, although it would have visible excitations. The rich magnetic phase diagram of Yb2Pt2Pb is suggestive of the existence of hidden-order phases, while the recent experiments indeed reveal the dark magnon, a hidden excitation in the saturated ferromagnetic (FM) phase of Yb2Pt2Pb. Unlike copper-based spin-1/2 chains, where the magnon in the FM state accounts for the full spectral weight of the zero-field spinon continuum, in the spin-orbital chains in Yb2Pt2Pb it is 100 times, or more weaker. It thus presents an example of dark magnon matter\\x9D, whose Hamiltonian is that of the effective spin-1/2 chain, but whose coupling to magnetic field, the physical probe at our disposal, is vanishingly small. The work was supported by the Office of Basic Energy Sciences, U.S. Department of Energy, under Contract No. DE-SC00112704, and by by NSF-DMR-1310008.

SPADER - Science Planning Analysis and Data Estimation Resource for the NASA Parker Solar Probe Mission

NASA Astrophysics Data System (ADS)

Rodgers, D. J.; Fox, N. J.; Kusterer, M. B.; Turner, F. S.; Woleslagle, A. B.

2017-12-01

Scheduled to launch in July 2018, the Parker Solar Probe (PSP) will orbit the Sun for seven years, making a total of twenty-four extended encounters inside a solar radial distance of 0.25 AU. During most orbits, there are extended periods of time where PSP-Sun-Earth geometry dramatically reduces PSP-Earth communications via the Deep Space Network (DSN); there is the possibility that multiple orbits will have little to no high-rate downlink available. Science and housekeeping data taken during an encounter may reside on the spacecraft solid state recorder (SSR) for multiple orbits, potentially running the risk of overflowing the SSR in the absence of mitigation. The Science Planning Analysis and Data Estimation Resource (SPADER) has been developed to provide the science and operations teams the ability to plan operations accounting for multiple orbits in order to mitigate the effects caused by the lack of high-rate downlink. Capabilities and visualizations of SPADER are presented; further complications associated with file downlink priority and high-speed data transfers between instrument SSRs and the spacecraft SSR are discussed, as well as the long-term consequences of variations in DSN downlink parameters on the science data downlink.

Orbital selective spin-texture in a topological insulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Bahadur, E-mail: bahadursingh24@gmail.com; Prasad, R.

Three-dimensional topological insulators support a metallic non-trivial surface state with unique spin texture, where spin and momentum are locked perpendicular to each other. In this work, we investigate the orbital selective spin-texture associated with the topological surface states in Sb2Te{sub 3}, using the first principles calculations. Sb2Te{sub 3} is a strong topological insulator with a p-p type bulk band inversion at the Γ-point and supports a single topological metallic surface state with upper (lower) Dirac-cone has left (right) handed spin-texture. Here, we show that the topological surface state has an additional locking between the spin and orbitals, leading to anmore » orbital selective spin-texture. The out-of-plane orbitals (p{sub z} orbitals) have an isotropic orbital texture for both the Dirac cones with an associated left and right handed spin-texture for the upper and lower Dirac cones, respectively. In contrast, the in-planar orbital texture (p{sub x} and p{sub y} projections) is tangential for the upper Dirac-cone and is radial for the lower Dirac-cone surface state. The dominant in-planar orbital texture in both the Dirac cones lead to a right handed orbital-selective spin-texture.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Kok Wee; Koshelev, Alexei E.

Electronic nematicity plays an important role in iron-based superconductors. These materials have a layered structure and the theoretical description of their magnetic and nematic transitions has been well established in the two-dimensional approximation, i.e., when the layers can be treated independently. However, the interaction between iron layers mediated by electron tunneling may cause nontrivial three-dimensional behavior. Starting from the simplest model for orbital nematic in a single layer, we investigate the influence of interlayer tunneling on the bulk nematic order and a possible preemptive state where this order is only formed near the surface. In addition, we found that themore » interlayer tunneling suppresses the bulk nematicity, which makes favorable the formation of a surface nematic order above the bulk transition temperature. The purely electronic tunneling Hamiltonian, however, favors a nematic order parameter that alternates from layer to layer. The uniform bulk state typically observed experimentally may be stabilized by the coupling with the elastic lattice deformation. Depending on the strength of this coupling, we found three regimes: (i) surface nematic and alternating bulk order, (ii) surface nematic and uniform bulk order, and (iii) uniform bulk order without the intermediate surface phase. Lastly, the intermediate surface-nematic state may resolve the current controversy about the existence of a weak nematic transition in the compound BaFe 2As 2-xP x .« less

Competing orders in the Hofstadter t -J model

NASA Astrophysics Data System (ADS)

Tu, Wei-Lin; Schindler, Frank; Neupert, Titus; Poilblanc, Didier

2018-01-01

The Hofstadter model describes noninteracting fermions on a lattice in the presence of an external magnetic field. Motivated by the plethora of solid-state phases emerging from electron interactions, we consider an interacting version of the Hofstadter model, including a Hubbard repulsion U . We investigate this model in the large-U limit corresponding to a t -J Hamiltonian with an external (orbital) magnetic field. By using renormalized mean-field theory supplemented by exact diagonalization calculations of small clusters, we find evidence for competing symmetry-breaking phases, exhibiting (possibly coexisting) charge, bond, and superconducting orders. Topological properties of the states are also investigated, and some of our results are compared to related experiments involving ultracold atoms loaded on optical lattices in the presence of a synthetic gauge field.

Role of photonic angular momentum states in nonreciprocal diffraction from magneto-optical cylinder arrays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Tian-Jing; Wu, Li-Ting; Yang, Mu

2014-07-15

Optical eigenstates in a concentrically symmetric resonator are photonic angular momentum states (PAMSs) with quantized optical orbital angular momentums (OAMs). Nonreciprocal optical phenomena can be obtained if we lift the degeneracy of PAMSs. In this article, we provide a comprehensive study of nonreciprocal optical diffraction of various orders from a magneto-optical cylinder array. We show that nonreciprocal diffraction can be obtained only for these nonzero orders. Role of PAMSs, the excitation of which is sensitive to the directions of incidence, applied magnetic field, and arrangement of the cylinders, are studied. Some interesting phenomena such as a dispersionless quasi-omnidirectional nonreciprocal diffractionmore » and spikes associated with high-OAM PAMSs are present and discussed.« less

Numerical Analysis of Orbital Perturbation Effects on Inclined Geosynchronous SAR

PubMed Central

Dong, Xichao; Hu, Cheng; Long, Teng; Li, Yuanhao

2016-01-01

The geosynchronous synthetic aperture radar (GEO SAR) is susceptible to orbit perturbations, leading to orbit drifts and variations. The influences behave very differently from those in low Earth orbit (LEO) SAR. In this paper, the impacts of perturbations on GEO SAR orbital elements are modelled based on the perturbed dynamic equations, and then, the focusing is analyzed theoretically and numerically by using the Systems Tool Kit (STK) software. The accurate GEO SAR slant range histories can be calculated according to the perturbed orbit positions in STK. The perturbed slant range errors are mainly the first and second derivatives, leading to image drifts and defocusing. Simulations of the point target imaging are performed to validate the aforementioned analysis. In the GEO SAR with an inclination of 53° and an argument of perigee of 90°, the Doppler parameters and the integration time are different and dependent on the geometry configurations. Thus, the influences are varying at different orbit positions: at the equator, the first-order phase errors should be mainly considered; at the perigee and apogee, the second-order phase errors should be mainly considered; at other positions, first-order and second-order exist simultaneously. PMID:27598168

DFT investigation on the electronic structure of Faujasite

NASA Astrophysics Data System (ADS)

Popeneciu, Horea; Calborean, Adrian; Tudoran, Cristian; Buimaga-Iarinca, Luiza

2013-11-01

We report here first-principle pseudopotential DFT calculations to investigate relevant aspects of the electronic structure of zeolites based FAU. Fundamental molecular issues of the band-gap and electronic population analysis were reviewed under GGA/RPBE level of theory, corroborated with a DZP basis set and Troullier-Martins norm conserving pseudo-potentials. The atom-projected density of states and the analysis of HOMO-LUMO frontier orbitals at Gamma point were performed. Their electronic transfers are discussed through the alignment and relative positions of orbitals in order to determine the way that the molecule interacts with adsorbed molecules and other practical applications. Mulliken population analysis was employed for describing atomic charge distribution in the chosen systems.

A four-component Fock-space coupled cluster investigation of the HM(CO)5, (M = Mn, Re) photoelectron spectra

NASA Astrophysics Data System (ADS)

Nikoobakht, Behnam; Siebert, Max; Pernpointner, Markus

2015-11-01

In this work, we readdress the photoelectron spectra of the HM(CO)5, (M=Mn, Re) carbonyl complexes by applying four-component Fock-space coupled cluster (FSCC) methods for their calculation in order to extend earlier studies based on less demanding approaches. The final-state characterisation was based on group theoretical considerations of the contributing orbitals and allowed for an unambiguous assignment. Energy level diagrams show the effect of spin-orbit (SO) coupling starting from scalar relativistic results and for the heavy representative HRe(CO)5 nonadditivity effects of SO and electron correlation can be observed requiring a consistent treatment of both contributions.

Dynamical evolution of space debris on high-elliptical orbits near high-order resonance zones

NASA Astrophysics Data System (ADS)

Kuznetsov, Eduard; Zakharova, Polina

Orbital evolution of objects on Molniya-type orbits is considered near high-order resonance zones. Initial conditions correspond to high-elliptical orbits with the critical inclination 63.4 degrees. High-order resonances are analyzed. Resonance orders are more than 5 and less than 50. Frequencies of perturbations caused by the effect of sectorial and tesseral harmonics of the Earth's gravitational potential are linear combinations of the mean motion of a satellite, angular velocities of motion of the pericenter and node of its orbit, and the angular velocity of the Earth. Frequencies of perturbations were calculated by taking into account secular perturbations from the Earth oblateness, the Moon, the Sun, and a solar radiation pressure. Resonance splitting effect leads to three sub-resonances. The study of dynamical evolution on long time intervals was performed on the basis of the results of numerical simulation. We used "A Numerical Model of the Motion of Artificial Earth's Satellites", developed by the Research Institute of Applied Mathematics and Mechanics of the Tomsk State University. The model of disturbing forces taken into account the main perturbing factors: the gravitational field of the Earth, the attraction of the Moon and the Sun, the tides in the Earth’s body, the solar radiation pressure, taking into account the shadow of the Earth, the Poynting-Robertson effect, and the atmospheric drag. Area-to-mass ratio varied from small values corresponding to satellites to big ones corresponding to space debris. The locations and sizes of resonance zones were refined from numerical simulation. The Poynting-Robertson effect results in a secular decrease in the semi-major axis of a spherically symmetrical satellite. In resonance regions the effect weakens slightly. Reliable estimates of secular perturbations of the semi-major axis were obtained from the numerical simulation. Under the Poynting-Robertson effect objects pass through the regions of high-order resonances. The Poynting-Robertson effect and secular perturbations of the semi-major axis lead to formation weak stochastic trajectories. The integral autocorrelation function was used to analysis stochastic properties trajectories. This work was supported by the Ministry of Education and Science of the Russian Federation and the Russian Foundation for Basic Researches (grant 13-02-00026a).

Hardware in-the-Loop Demonstration of Real-Time Orbit Determination in High Earth Orbits

NASA Technical Reports Server (NTRS)

Moreau, Michael; Naasz, Bo; Leitner, Jesse; Carpenter, J. Russell; Gaylor, Dave

2005-01-01

This paper presents results from a study conducted at Goddard Space Flight Center (GSFC) to assess the real-time orbit determination accuracy of GPS-based navigation in a number of different high Earth orbital regimes. Measurements collected from a GPS receiver (connected to a GPS radio frequency (RF) signal simulator) were processed in a navigation filter in real-time, and resulting errors in the estimated states were assessed. For the most challenging orbit simulated, a 12 hour Molniya orbit with an apogee of approximately 39,000 km, mean total position and velocity errors were approximately 7 meters and 3 mm/s respectively. The study also makes direct comparisons between the results from the above hardware in-the-loop tests and results obtained by processing GPS measurements generated from software simulations. Care was taken to use the same models and assumptions in the generation of both the real-time and software simulated measurements, in order that the real-time data could be used to help validate the assumptions and models used in the software simulations. The study makes use of the unique capabilities of the Formation Flying Test Bed at GSFC, which provides a capability to interface with different GPS receivers and to produce real-time, filtered orbit solutions even when less than four satellites are visible. The result is a powerful tool for assessing onboard navigation performance in a wide range of orbital regimes, and a test-bed for developing software and procedures for use in real spacecraft applications.

Revealing the spin–vibronic coupling mechanism of thermally activated delayed fluorescence

PubMed Central

Etherington, Marc K.; Gibson, Jamie; Higginbotham, Heather F.; Penfold, Thomas J.; Monkman, Andrew P.

2016-01-01

Knowing the underlying photophysics of thermally activated delayed fluorescence (TADF) allows proper design of high efficiency organic light-emitting diodes. We have proposed a model to describe reverse intersystem crossing (rISC) in donor–acceptor charge transfer molecules, where spin–orbit coupling between singlet and triplet states is mediated by one of the local triplet states of the donor (or acceptor). This second order, vibronically coupled mechanism describes the basic photophysics of TADF. Through a series of measurements, whereby the energy ordering of the charge transfer (CT) excited states and the local triplet are tuned in and out of resonance, we show that TADF reaches a maximum at the resonance point, substantiating our model of rISC. Moreover, using photoinduced absorption, we show how the populations of both singlet and triplet CT states and the local triplet state change in and out of resonance. Our vibronic coupling rISC model is used to predict this behaviour and describes how rISC and TADF are affected by external perturbation. PMID:27901046

Revealing the spin-vibronic coupling mechanism of thermally activated delayed fluorescence

NASA Astrophysics Data System (ADS)

Etherington, Marc K.; Gibson, Jamie; Higginbotham, Heather F.; Penfold, Thomas J.; Monkman, Andrew P.

2016-11-01

Knowing the underlying photophysics of thermally activated delayed fluorescence (TADF) allows proper design of high efficiency organic light-emitting diodes. We have proposed a model to describe reverse intersystem crossing (rISC) in donor-acceptor charge transfer molecules, where spin-orbit coupling between singlet and triplet states is mediated by one of the local triplet states of the donor (or acceptor). This second order, vibronically coupled mechanism describes the basic photophysics of TADF. Through a series of measurements, whereby the energy ordering of the charge transfer (CT) excited states and the local triplet are tuned in and out of resonance, we show that TADF reaches a maximum at the resonance point, substantiating our model of rISC. Moreover, using photoinduced absorption, we show how the populations of both singlet and triplet CT states and the local triplet state change in and out of resonance. Our vibronic coupling rISC model is used to predict this behaviour and describes how rISC and TADF are affected by external perturbation.

Stability of the Nagaoka-type ferromagnetic state in a t2 g orbital system on a cubic lattice

NASA Astrophysics Data System (ADS)

Bobrow, Eric; Li, Yi

2018-04-01

We generalize the previous exact results of the Nagaoka-type itinerant ferromagnetic states in a three-dimensional t2 g orbital system to allow for multiple holes. The system is a simple cubic lattice with each site possessing dx y,dy z, and dx z orbitals, which allow two-dimensional hopping within each orbital plane. In the strong-coupling limit of U →∞ , the orbital-generalized Nagaoka ferromagnetic states are proved to be degenerate with the ground state in the thermodynamic limit when the hole number per orbital layer scales slower than L1/2. This result is valid for arbitrary values of the ferromagnetic Hund's coupling J >0 and interorbital repulsion V ≥0 . The stability of the Nagaoka-type state at finite electron densities with respect to a single spin flip is investigated. These results provide helpful guidance for studying the mechanism of itinerant ferromagnetism for the t2 g orbital materials.

The electronic structure of vanadium monochloride cation (VCl{sup +}): Tackling the complexities of transition metal species

DOE Office of Scientific and Technical Information (OSTI.GOV)

DeYonker, Nathan J., E-mail: ndyonker@memphis.edu; Halfen, DeWayne T.; Ziurys, Lucy M.

Six electronic states (X {sup 4}Σ{sup −}, A {sup 4}Π, B {sup 4}Δ, {sup 2}Φ, {sup 2}Δ, {sup 2}Σ{sup +}) of the vanadium monochloride cation (VCl{sup +}) are described using large basis set coupled cluster theory. For the two lowest quartet states (X {sup 4}Σ{sup −} and A {sup 4}Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T{sub 0}) and spectroscopic constants (r{sub e}, r{sub 0}, B{sub e}, B{sub 0}, D{sup ¯}{sub e}, H{sub e},more » ω{sub e}, v{sub 0}, α{sub e}, ω{sub e}x{sub e}) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X {sup 4}Σ{sup −}), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state ({sup 2}Γ) has a T{sub e} of ∼11 200 cm{sup −1}. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.« less

Collisionless encounters and the origin of the lunar inclination.

PubMed

Pahlevan, Kaveh; Morbidelli, Alessandro

2015-11-26

The Moon is generally thought to have formed from the debris ejected by the impact of a planet-sized object with the proto-Earth towards the end of planetary accretion. Models of the impact process predict that the lunar material was disaggregated into a circumplanetary disk and that lunar accretion subsequently placed the Moon in a near-equatorial orbit. Forward integration of the lunar orbit from this initial state predicts a modern inclination at least an order of magnitude smaller than the lunar value--a long-standing discrepancy known as the lunar inclination problem. Here we show that the modern lunar orbit provides a sensitive record of gravitational interactions with Earth-crossing planetesimals that were not yet accreted at the time of the Moon-forming event. The currently observed lunar orbit can naturally be reproduced via interaction with a small quantity of mass (corresponding to 0.0075-0.015 Earth masses eventually accreted to the Earth) carried by a few bodies, consistent with the constraints and models of late accretion. Although the encounter process has a stochastic element, the observed value of the lunar inclination is among the most likely outcomes for a wide range of parameters. The excitation of the lunar orbit is most readily reproduced via collisionless encounters of planetesimals with the Earth-Moon system with strong dissipation of tidal energy on the early Earth. This mechanism obviates the need for previously proposed (but idealized) excitation mechanisms, places the Moon-forming event in the context of the formation of Earth, and constrains the pristineness of the dynamical state of the Earth-Moon system.

Metal-insulator transitions

NASA Astrophysics Data System (ADS)

Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori

1998-10-01

Metal-insulator transitions are accompanied by huge resistivity changes, even over tens of orders of magnitude, and are widely observed in condensed-matter systems. This article presents the observations and current understanding of the metal-insulator transition with a pedagogical introduction to the subject. Especially important are the transitions driven by correlation effects associated with the electron-electron interaction. The insulating phase caused by the correlation effects is categorized as the Mott Insulator. Near the transition point the metallic state shows fluctuations and orderings in the spin, charge, and orbital degrees of freedom. The properties of these metals are frequently quite different from those of ordinary metals, as measured by transport, optical, and magnetic probes. The review first describes theoretical approaches to the unusual metallic states and to the metal-insulator transition. The Fermi-liquid theory treats the correlations that can be adiabatically connected with the noninteracting picture. Strong-coupling models that do not require Fermi-liquid behavior have also been developed. Much work has also been done on the scaling theory of the transition. A central issue for this review is the evaluation of these approaches in simple theoretical systems such as the Hubbard model and t-J models. Another key issue is strong competition among various orderings as in the interplay of spin and orbital fluctuations. Experimentally, the unusual properties of the metallic state near the insulating transition have been most extensively studied in d-electron systems. In particular, there is revived interest in transition-metal oxides, motivated by the epoch-making findings of high-temperature superconductivity in cuprates and colossal magnetoresistance in manganites. The article reviews the rich phenomena of anomalous metallicity, taking as examples Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Ru compounds. The diverse phenomena include strong spin and orbital fluctuations, mass renormalization effects, incoherence of charge dynamics, and phase transitions under control of key parameters such as band filling, bandwidth, and dimensionality. These parameters are experimentally varied by doping, pressure, chemical composition, and magnetic fields. Much of the observed behavior can be described by the current theory. Open questions and future problems are also extracted from comparison between experimental results and theoretical achievements.

Decoherence of spin states induced by Rashba coupling for an electron confined to a semiconductor quantum dot in the presence of a magnetic field

NASA Astrophysics Data System (ADS)

Poszwa, A.

2018-05-01

We investigate quantum decoherence of spin states caused by Rashba spin-orbit (SO) coupling for an electron confined to a planar quantum dot (QD) in the presence of a magnetic field (B). The Schrödinger equation has been solved in a frame of second-order perturbation theory. The relationship between the von Neumann (vN) entropy and the spin polarization is obtained. The relation is explicitly demonstrated for the InSb semiconductor QD.

Approaches for optimizing the first electronic hyperpolarizability of conjugated organic molecules

NASA Technical Reports Server (NTRS)

Marder, S. R.; Beratan, D. N.; Cheng, L.-T.

1991-01-01

Conjugated organic molecules with electron-donating and -accepting moieties can exhibit large electronic second-order nonlinearities, or first hyperpolarizabilities, beta. The present two-state, four-orbital independent-electron analysis of beta leads to the prediction that its absolute value will be maximized at a combination of donor and acceptor strengths for a given conjugated bridge. Molecular design strategies for beta optimization are proposed which give attention to the energetic manipulations of the bridge states. Experimental results have been obtained which support the validity of this approach.

On the multiferroic skyrmion-host GaV4S8

NASA Astrophysics Data System (ADS)

Widmann, S.; Ruff, E.; Günther, A.; Krug von Nidda, H.-A.; Lunkenheimer, P.; Tsurkan, V.; Bordács, S.; Kézsmárki, I.; Loidl, A.

2017-12-01

The lacunar spinel GaV4S8 exhibits orbital ordering at 44 K and shows a complex magnetic phase diagram below 12.7 K, which includes ferromagnetic and cycloidal spin order. At low but finite external magnetic fields, Néel-type skyrmions are formed in this material. Skyrmions are whirl-like spin vortices that have received great theoretical interest because of their non-trivial spin topology and that are also considered as basic entities for new data-storage technologies. Interestingly, we found that the orbitally ordered phase shows sizable ferroelectric polarisation and that excess spin-driven polarisations appear in all magnetic phases, including the skyrmion-lattice phase. Hence, GaV4S8 shows simultaneous magnetic and polar order and belongs to the class of multiferroics materials that attracted enormous attention in recent years. Here, we summarise the existing experimental information on the magnetic, electronic and dielectric properties of GaV4S8. By performing detailed magnetic susceptibility, resistivity, specific heat and dielectric experiments, we complement the low-temperature phase diagram. Specifically, we show that the low-temperature and low-field ground state of GaV4S8 seems to have a more complex spin configuration than purely collinear ferromagnetic spin order. In addition, at the structural Jahn-Teller transition the magnetic exchange interaction changes from antiferromagnetic to ferromagnetic. We also provide experimental evidence that the vanadium V4 clusters in GaV4S8 can be regarded as molecular units with spin 1/2. However, at high temperatures deviations in the susceptibility show up, indicating that either the magnetic moments of the vanadium atoms fluctuate independently or excited states of the V4 molecule become relevant.

CHAMP and GRACE Resonances and the Gravity Field of the Earth

NASA Astrophysics Data System (ADS)

Gooding, R. H.; Wagner, C. A.; Klokocnik, J.; Kostelecky, J.

With the far more precise orbits of CHAMP and GRACE today than was the standard 2-3 decades ago there was and is an unprecedented opportunity for determining precise and valuable values of certain lumped geopotential harmonic coefficients of selected orders independently of comprehensive gravity field models via the recently revived technique that capitalizes on the resonant variation of appropriate orbital elements the inclination in particular Here we first identify important resonances during the lifetime of CHAMP and GRACE in terms of the decaying semimajor axis these being 46 3 77 5 31 2 78 5 and 47 3 for CHAMP and 61 4 for GRACE Then we analyze state vectors for CHAMP and TLE for GRACE A from GFZ and determined the relevant lumped coefficients To increase its lifetime the CHAMP satellite orbit was raised twice in June and December 2002 so CHAMP passed through 31 2 resonance three times More accurate values for these coefficients are obtained than originally and the precision for the 62 4 overtone resonance implicit in 31 2 is striking comparable to that for 31 2 Most recently CHAMP passed throughout the 47 3 resonance yielding the opportunity to determine new lumped coefficients For GRACE we have no state vectors and have to work with the TLE only nevertheless we have lumped coefficients of 61st order from its strong 61 4 resonance In each case the resonant lumped values are compared with those derivable from various global gravity models We thereby confirm the continuing power of the resonance technique

Spin-Orbit Coupling Controlled J = 3 / 2 Electronic Ground State in 5 d 3 Oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taylor, A. E.; Calder, S.; Morrow, R.

Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Here we report resonant inelastic x-ray scattering measurements of the transition metal oxides Ca3LiOsO6 and Ba2YOsO6, which reveals a dramatic spitting of the t2g manifold. We invoke an intermediate coupling approach that incorporates both spin-orbit coupling and electron-electron interactions on an even footing and reveal that the ground state of 5d3-based compounds, which has remained elusive in previously applied models, is a novel spin-orbit entangled J=3/2 electronic ground state. This work reveals the hidden diversity of spin-orbit controlled ground states in 5dmore » systems and introduces a new arena in the search for spin-orbit controlled phases of matter.« less

Ab initio based study of the ArO- photoelectron spectra: Selectivity of spin-orbit transitions

NASA Astrophysics Data System (ADS)

Buchachenko, A. A.; Jakowski, Jacek; Chałasiński, Grzegorz; Szczȩśniak, M. M.; Cybulski, S. M.

2000-04-01

A combined ab initio atoms-in-molecule approach was implemented to model the photoelectron spectra of the ArO- anion. The lowest adiabatic states of Σ and Π symmetry of ArO and ArO- were investigated using the fourth-order Møller-Plessett perturbation theory including bond functions. The total energies were dissected into electrostatic, exchange, induction, and dispersion components. The complex of Ar with atomic oxygen is only weakly bound, primarily by dispersion interaction. The Π state possesses a deeper minimum (Re=3.4Å,De=380μEh) than the Σ state (Re=3.8Å,De=220μEh). In contrast, the anion complex is fairly strongly bound, primarily by ion-induced dipole induction forces, and the Σ state possesses a deeper minimum at shorter interatomic distances (Re=3.02Å,De=3600μEh) than the Π state (Re=3.35Å,De=2400μEh). The Σ-Π splittings in both systems are mainly due to differences in the exchange repulsion terms. Atoms-in-molecule models were used to account for the spin-orbit interaction, and to generate adiabatic relativistic potentials and wave functions. Collisional properties, diffusion, and mobility coefficients of O and O- in Ar, and absolute total Ar+O scattering cross sections, were calculated and found to agree well with the available experimental data. The photoelectron spectra were simulated within vibronic model, and were found in excellent agreement with the experimental measurements. The bimodal electron kinetic energy distribution was shown to stem from the strong selectivity of spin-orbit transitions, which split into two dense groups, depending on the initial electronic state of the anion. The latter feature cannot be described without explicit consideration of electronic intensity factor.

NEOPROP: A NEO Propagator for Space Situational Awareness

NASA Astrophysics Data System (ADS)

Zuccarelli, Valentino; Bancelin, David; Weikert, Sven; Thuillot, William; Hestroffer, Daniel; Yabar Valle, Celia; Koschny, Detlef

2013-09-01

The overall aim of the Space Situational Awareness (SSA) Preparatory Programme is to support the European independent utilisation of and access to space for research or services, through providing timely and quality data, information, services and knowledge regarding the environment, the threats and the sustainable exploitation of the outer space surrounding our planet Earth. The SSA system will comprise three main segments:• Space Weather (SWE) monitoring and forecast• Near-Earth Objects (NEO) survey and follow-up• Space Surveillance and Tracking (SST) of man-made space objectsCurrently, there are over 600.000 asteroids known in our Solar System, where more than 9.500 of these are NEOs. These could potentially hit our planet and depending on their size could produce considerable damage. For this reason NEOs deserve active detection and tracking efforts.The role of the SSA programme is to provide warning services against potential asteroid impact hazards, including discovery, identification, orbit prediction and civil alert capabilities. ESA is now working to develop a NEO Coordination Centre which will later evolve into a SSA-NEO Small Bodies Data Centre (SBDC), located at ESA/ESRIN, Italy. The Software prototype developed in the frame of this activity may be later implemented as a part of the SSA-NEO programme simulators aimed at assessing the trajectory of asteroids. There already exist different algorithms to predict orbits for NEOs. The objective of this activity is to come up with a different trajectory prediction algorithm, which allows an independent validation of the current algorithms within the SSA-NEO segment (e.g. NEODyS, JPL Sentry System).The key objective of this activity was to design, develop, test, verify, and validate trajectory prediction algorithm of NEOs in order to be able to computeanalytically and numerically the minimum orbital intersection distances (MOIDs).The NEOPROP software consists of two separate modules/tools:1. The Analytical Module makes use of analytical algorithms in order to rapidly assess the impact risk of a NEO. It is responsible for the preliminary analysis. Orbit Determination algorithms, as the Gauss and the Linear Least Squares (LLS) methods, will determine the initial state (from MPC observations), along with its uncertainty, and the MOID of the NEO (analytically).2. The Numerical Module makes use of numerical algorithms in order to refine and to better assess the impact probabilities. The initial state provided by the orbit determination process will be used to numerically propagate the trajectory. The numerical propagation can be run in two modes: one faster ("fast analysis"), in order to get a fast evaluation of the trajectory and one more precise ("complete analysis") taking into consideration more detailed perturbation models. Moreover, a configurable number of Virtual Asteroids (VAs) will be numerically propagated in order to determine the Earth closest approach. This new "MOID" computation differs from the analytical one since it takes into consideration the full dynamics of the problem.

Pyrene Molecular Orbital Shuffle-Controlling Excited State and Redox Properties by Changing the Nature of the Frontier Orbitals.

PubMed

Merz, Julia; Fink, Julian; Friedrich, Alexandra; Krummenacher, Ivo; Al Mamari, Hamad H; Lorenzen, Sabine; Haehnel, Martin; Eichhorn, Antonius; Moos, Michael; Holzapfel, Marco; Braunschweig, Holger; Lambert, Christoph; Steffen, Andreas; Ji, Lei; Marder, Todd B

2017-09-21

We show that by judicious choice of substituents at the 2- and 7-positions of pyrene, the frontier orbital order of pyrene can be modified, giving enhanced control over the nature and properties of the photoexcited states and the redox potentials. Specifically, we introduced a julolidine-like moiety and Bmes 2 (mes=2,4,6-Me 3 C 6 H 2 ) as very strong donor (D) and acceptor (A), respectively, giving 2,7-D-π-D- and unsymmetric 2,7-D-π-A-pyrene derivatives, in which the donor destabilizes the HOMO-1 and the acceptor stabilizes the LUMO+1 of the pyrene core. Consequently, for 2,7-substituted pyrene derivatives, unusual properties are obtained. For example, very large bathochromic shifts were observed for all of our compounds, and unprecedented green light emission occurs for the D/D system. In addition, very high radiative rate constants in solution and in the solid state were recorded for the D-π-D- and D-π-A-substituted compounds. All compounds show reversible one-electron oxidations, and Jul 2 Pyr exhibits a second oxidation, with the largest potential splitting (ΔE=440 mV) thus far reported for 2,7-substituted pyrenes. Spectroelectrochemical measurements confirm an unexpectedly strong coupling between the 2,7-substituents in our pyrene derivatives. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chiral magnetism of magnetic adatoms generated by Rashba electrons

NASA Astrophysics Data System (ADS)

Bouaziz, Juba; dos Santos Dias, Manuel; Ziane, Abdelhamid; Benakki, Mouloud; Blügel, Stefan; Lounis, Samir

2017-02-01

We investigate long-range chiral magnetic interactions among adatoms mediated by surface states spin-splitted by spin-orbit coupling. Using the Rashba model, the tensor of exchange interactions is extracted wherein a thepseudo-dipolar interaction is found, in addition to the usual isotropic exchange interaction and the Dzyaloshinskii-Moriya interaction. We find that, despite the latter interaction, collinear magnetic states can still be stabilized by the pseudo-dipolar interaction. The interadatom distance controls the strength of these terms, which we exploit to design chiral magnetism in Fe nanostructures deposited on a Au(111) surface. We demonstrate that these magnetic interactions are related to superpositions of the out-of-plane and in-plane components of the skyrmionic magnetic waves induced by the adatoms in the surrounding electron gas. We show that, even if the interatomic distance is large, the size and shape of the nanostructures dramatically impacts on the strength of the magnetic interactions, thereby affecting the magnetic ground state. We also derive an appealing connection between the isotropic exchange interaction and the Dzyaloshinskii-Moriya interaction, which relates the latter to the first-order change of the former with respect to spin-orbit coupling. This implies that the chirality defined by the direction of the Dzyaloshinskii-Moriya vector is driven by the variation of the isotropic exchange interaction due to the spin-orbit interaction.

Nematic phase in the CE-regime of colossal magnetoresistive manganites

NASA Astrophysics Data System (ADS)

Ochoa, Emily; Sen, Cengiz; Dagotto, Elbio; Lamar/UTK Collaboration

We report nematic phase tendencies around the first order CE transition in the two-orbital double exchange model with Jahn-Teller phonons at electronic density n = 0 . 5 . Starting with a random state at high temperatures, we employ a careful cool-down method using a Monte Carlo algorithm. We then monitor the spin structure factor S (q) of the CE phase as a function of temperature. Near the critical temperature, S (q) grows with decreasing temperature for both right- and left-ordered CE ladders, followed by a spontaneous symmetry breaking into one or the other as the critical temperature is achieved. Below the critical temperature a pure CE state with a staggered charge order is obtained. Our results are similar to those observed in pnictides in earlier studies. Lamar University Office of Undergraduate Research, and U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division.

Heavy ion composition in the inner heliosphere: Predictions for Solar Orbiter

NASA Astrophysics Data System (ADS)

Lepri, S. T.; Livi, S. A.; Galvin, A. B.; Kistler, L. M.; Raines, J. M.; Allegrini, F.; Collier, M. R.; Zurbuchen, T.

2014-12-01

The Heavy Ion Sensor (HIS) on SO, with its high time resolution, will provide the first ever solar wind and surpathermal heavy ion composition and 3D velocity distribution function measurements inside the orbit of Mercury. These measurements will provide us the most in depth examination of the origin, structure and evolution of the solar wind. The near co-rotation phases of the orbiter will enable the most accurate mapping of in-situ structures back to their solar sources. Measurements of solar wind composition and heavy ion kinetic properties enable characterization of the sources, transport mechanisms and acceleration processes of the solar wind. This presentation will focus on the current state of in-situ studies of heavy ions in the solar wind and their implications for the sources of the solar wind, the nature of structure and variability in the solar wind, and the acceleration of particles. Additionally, we will also discuss opportunities for coordinated measurements across the payloads of Solar Orbiter and Solar Probe in order to answer key outstanding science questions of central interest to the Solar and Heliophysics communities.

Neural networks to predict exosphere temperature corrections

NASA Astrophysics Data System (ADS)

Choury, Anna; Bruinsma, Sean; Schaeffer, Philippe

2013-10-01

Precise orbit prediction requires a forecast of the atmospheric drag force with a high degree of accuracy. Artificial neural networks are universal approximators derived from artificial intelligence and are widely used for prediction. This paper presents a method of artificial neural networking for prediction of the thermosphere density by forecasting exospheric temperature, which will be used by the semiempirical thermosphere Drag Temperature Model (DTM) currently developed. Artificial neural network has shown to be an effective and robust forecasting model for temperature prediction. The proposed model can be used for any mission from which temperature can be deduced accurately, i.e., it does not require specific training. Although the primary goal of the study was to create a model for 1 day ahead forecast, the proposed architecture has been generalized to 2 and 3 days prediction as well. The impact of artificial neural network predictions has been quantified for the low-orbiting satellite Gravity Field and Steady-State Ocean Circulation Explorer in 2011, and an order of magnitude smaller orbit errors were found when compared with orbits propagated using the thermosphere model DTM2009.

Thermospheric density variations: Observability using precision satellite orbits and effects on orbit propagation

NASA Astrophysics Data System (ADS)

Lechtenberg, Travis; McLaughlin, Craig A.; Locke, Travis; Krishna, Dhaval Mysore

2013-01-01

paper examines atmospheric density estimated using precision orbit ephemerides (POE) from the CHAMP and GRACE satellites during short periods of greater atmospheric density variability. The results of the calibration of CHAMP densities derived using POEs with those derived using accelerometers are examined for three different types of density perturbations, [traveling atmospheric disturbances (TADs), geomagnetic cusp phenomena, and midnight density maxima] in order to determine the temporal resolution of POE solutions. In addition, the densities are compared to High-Accuracy Satellite Drag Model (HASDM) densities to compare temporal resolution for both types of corrections. The resolution for these models of thermospheric density was found to be inadequate to sufficiently characterize the short-term density variations examined here. Also examined in this paper is the effect of differing density estimation schemes by propagating an initial orbit state forward in time and examining induced errors. The propagated POE-derived densities incurred errors of a smaller magnitude than the empirical models and errors on the same scale or better than those incurred using the HASDM model.

Stern-Gerlach-like approach to electron orbital angular momentum measurement

DOE PAGES

Harvey, Tyler R.; Grillo, Vincenzo; McMorran, Benjamin J.

2017-02-28

Many methods now exist to prepare free electrons into orbital-angular-momentum states, and the predicted applications of these electron states as probes of materials and scattering processes are numerous. The development of electron orbital-angular-momentum measurement techniques has lagged behind. We show that coupling between electron orbital angular momentum and a spatially varying magnetic field produces an angular-momentum-dependent focusing effect. We propose a design for an orbital-angular-momentum measurement device built on this principle. As the method of measurement is noninterferometric, the device works equally well for mixed, superposed, and pure final orbital-angular-momentum states. The energy and orbital-angular-momentum distributions of inelastically scattered electronsmore » may be simultaneously measurable with this technique.« less

Stern-Gerlach-like approach to electron orbital angular momentum measurement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey, Tyler R.; Grillo, Vincenzo; McMorran, Benjamin J.

Many methods now exist to prepare free electrons into orbital-angular-momentum states, and the predicted applications of these electron states as probes of materials and scattering processes are numerous. The development of electron orbital-angular-momentum measurement techniques has lagged behind. We show that coupling between electron orbital angular momentum and a spatially varying magnetic field produces an angular-momentum-dependent focusing effect. We propose a design for an orbital-angular-momentum measurement device built on this principle. As the method of measurement is noninterferometric, the device works equally well for mixed, superposed, and pure final orbital-angular-momentum states. The energy and orbital-angular-momentum distributions of inelastically scattered electronsmore » may be simultaneously measurable with this technique.« less

Electron propagator calculations on the ionization energies of CrH -, MnH - and FeH -

NASA Astrophysics Data System (ADS)

Lin, Jyh-Shing; Ortiz, J. V.

1990-08-01

Electron propagator calculations with unrestricted Hartree-Fock reference states yield the ionization energies of the title anions. Spin contamination in the anionic reference state is small, enabling the use of second-and third-order self-energies in the Dyson equation. Feynman-Dyson amplitudes for these ionizations are essentially identical to canonical spin-orbitals. For most of the final states, these consist of an antibonding combination of an sp metal hybrid, polarized away from the hydrogen, and hydroegen s functions. In one case, the Feynman-Dyson amplitude consists of nonbonding d functions. Calculated ionization energies are within 0.5 eV of experiment.

Charge-lattice interplay in layered cobaltates RBaCo2O5+x

NASA Astrophysics Data System (ADS)

Lavrov, A. N.; Kameneva, M. Yu.; Kozeeva, L. P.; Zhdanov, K. R.

2017-10-01

X-ray diffraction, electrical resistivity and thermal expansion measurements are used to study the interrelation between the structural, magnetic and electron-transport peculiarities in RBaCo2O5+x (R=Y, Gd) over a wide range of oxygen contents. We find that the anisotropic lattice strain caused by the oxygen chain ordering in these compounds favors the metallic state and is a necessary condition for the coupled insulator-to-metal and spin-state phase transitions to occur. The obtained data point to the key role of the crystal lattice in selecting the preferred spin and orbital states of cobalt ions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhong, X.; Rungger, I.; Zapol, P.

Understanding electronic properties of substoichiometric phases of titanium oxide such as Magneli phase Ti 4O 7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magneli phase Ti 4O 7 together with rutile TiO 2 and Ti 2O 3 using density functional theory methods with atomic-orbital-based self-interaction correction (ASIC). We predict a new antiferromagnetic (AF) ground state in the low temperature (LT) phase, and we explain energy difference with a competing AF state using a Heisenberg model. The predicted energy ordering of these states in the LT phase is calculated to be robust inmore » a wide range of modeled isotropic strain. We have also investigated the dependence of the electronic structures of the Ti-O phases on stoichiometry. The splitting of titanium t 2g orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. Furthermore, the electronic properties of all these phases can be reasonably well described by applying ASIC with a "standard" value for transition metal oxides of the empirical parameter alpha of 0.5 representing the magnitude of the applied self-interaction correction.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhong, X.; Rungger, I.; Zapol, P.

Understanding electronic properties of substoichiometric phases of titanium oxide such as Magneli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magneli phase Ti4O7 together with rutile TiO2 and Ti2O3 using density functional theory methods with atomic-orbital-based self-interaction correction (ASIC). We predict a new antiferromagnetic (AF) ground state in the low temperature (LT) phase, and we explain energy difference with a competing AF state using a Heisenberg model. The predicted energy ordering of these states in the LT phase is calculated to be robust in a wide range of modeled isotropic strain.more » We have also investigated the dependence of the electronic structures of the Ti-O phases on stoichiometry. The splitting of titanium t(2g) orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. The electronic properties of all these phases can be reasonably well described by applying ASIC with a "standard" value for transition metal oxides of the empirical parameter alpha of 0.5 representing the magnitude of the applied self-interaction correction.« less

Resilient Nodeless d -Wave Superconductivity in Monolayer FeSe

NASA Astrophysics Data System (ADS)

Agterberg, D. F.; Shishidou, T.; O'Halloran, J.; Brydon, P. M. R.; Weinert, M.

2017-12-01

Monolayer FeSe exhibits the highest transition temperature among the iron based superconductors and appears to be fully gapped, seemingly consistent with s -wave superconductivity. Here, we develop a theory for the superconductivity based on coupling to fluctuations of checkerboard magnetic order (which has the same translation symmetry as the lattice). The electronic states are described by a symmetry based k .p -like theory and naturally account for the states observed by angle resolved photoemission spectroscopy. We show that a prediction of this theory is that the resultant superconducting state is a fully gapped, nodeless, d -wave state. This state, which would usually have nodes, stays nodeless because, as seen experimentally, the relevant spin-orbit coupling has an energy scale smaller than the superconducting gap.

Surface nematic order in iron pnictides

DOE PAGES

Song, Kok Wee; Koshelev, Alexei E.

2016-09-09

Electronic nematicity plays an important role in iron-based superconductors. These materials have a layered structure and the theoretical description of their magnetic and nematic transitions has been well established in the two-dimensional approximation, i.e., when the layers can be treated independently. However, the interaction between iron layers mediated by electron tunneling may cause nontrivial three-dimensional behavior. Starting from the simplest model for orbital nematic in a single layer, we investigate the influence of interlayer tunneling on the bulk nematic order and a possible preemptive state where this order is only formed near the surface. In addition, we found that themore » interlayer tunneling suppresses the bulk nematicity, which makes favorable the formation of a surface nematic order above the bulk transition temperature. The purely electronic tunneling Hamiltonian, however, favors a nematic order parameter that alternates from layer to layer. The uniform bulk state typically observed experimentally may be stabilized by the coupling with the elastic lattice deformation. Depending on the strength of this coupling, we found three regimes: (i) surface nematic and alternating bulk order, (ii) surface nematic and uniform bulk order, and (iii) uniform bulk order without the intermediate surface phase. Lastly, the intermediate surface-nematic state may resolve the current controversy about the existence of a weak nematic transition in the compound BaFe 2As 2-xP x .« less

Adapting Covariance Propagation to Account for the Presence of Modeled and Unmodeled Maneuvers

NASA Technical Reports Server (NTRS)

Schiff, Conrad

2006-01-01

This paper explores techniques that can be used to adapt the standard linearized propagation of an orbital covariance matrix to the case where there is a maneuver and an associated execution uncertainty. A Monte Carlo technique is used to construct a final orbital covariance matrix for a 'prop-burn-prop' process that takes into account initial state uncertainty and execution uncertainties in the maneuver magnitude. This final orbital covariance matrix is regarded as 'truth' and comparisons are made with three methods using modified linearized covariance propagation. The first method accounts for the maneuver by modeling its nominal effect within the state transition matrix but excludes the execution uncertainty by omitting a process noise matrix from the computation. The second method does not model the maneuver but includes a process noise matrix to account for the uncertainty in its magnitude. The third method, which is essentially a hybrid of the first two, includes the nominal portion of the maneuver via the state transition matrix and uses a process noise matrix to account for the magnitude uncertainty. The first method is unable to produce the final orbit covariance except in the case of zero maneuver uncertainty. The second method yields good accuracy for the final covariance matrix but fails to model the final orbital state accurately. Agreement between the simulated covariance data produced by this method and the Monte Carlo truth data fell within 0.5-2.5 percent over a range of maneuver sizes that span two orders of magnitude (0.1-20 m/s). The third method, which yields a combination of good accuracy in the computation of the final covariance matrix and correct accounting for the presence of the maneuver in the nominal orbit, is the best method for applications involving the computation of times of closest approach and the corresponding probability of collision, PC. However, applications for the two other methods exist and are briefly discussed. Although the process model ("prop-burn-prop") that was studied is very simple - point-mass gravitational effects due to the Earth combined with an impulsive delta-V in the velocity direction for the maneuver - generalizations to more complex scenarios, including high fidelity force models, finite duration maneuvers, and maneuver pointing errors, are straightforward and are discussed in the conclusion.

Iron monocyanide (FeCN): Spin-orbit and vibronic interactions in low-lying electronic states

NASA Astrophysics Data System (ADS)

Jerosimić, Stanka V.; Milovanović, Milan Z.

2018-04-01

The spin-orbit eigenvalues of low-energy quartet and sextet spatially degenerate electronic states of FeCN are reported, together with the combined effect of vibronic and spin-orbit interaction in the lowest-lying 14Δ and 16Δ states of FeCN, by using perturbational and variational method. Spin-orbit constants (ASO) have been calculated in the basis of: (a) two components of each degenerate state, (b) four components of 14Δ and 14Π (16Δ and 16Π) states, and (c) ten components of 16Δ, 16Π, 16Σ+, 14Δ, 14Π, and 14Σ+ states. The present calculations predict the values of ASO= -77 cm-1 for 16Δ and ASO= -108 cm-1 for 14Δ state in the lowest-energy spin-orbit manifolds of each state. The major perturbing state for the 14Δ state is the 14Π state (16Π for the sextet 16Δ). As expected, based on extremely small splitting and shallowness of the bending potential energy curves for the lowest-lying 4,6Δ states, the present study indicate that the vibronic coupling does not create significant splitting of the bending levels, but the influence of anharmonicity in the bending mode is more pronounced. However, the spin-orbit fine structure dominantly influences the spectra of this species.

Finite-temperature behavior of a classical spin-orbit-coupled model for YbMgGaO4 with and without bond disorder

NASA Astrophysics Data System (ADS)

Parker, Edward; Balents, Leon

2018-05-01

We present the results of finite-temperature classical Monte Carlo simulations of a strongly spin-orbit-coupled nearest-neighbor triangular-lattice model for the candidate U (1 ) quantum spin liquid YbMgGaO4 at large system sizes. We find a single continuous finite-temperature stripe-ordering transition with slowly diverging heat capacity that completely breaks the sixfold ground-state degeneracy, despite the absence of a known conformal field theory describing such a transition. We also simulate the effect of random-bond disorder in the model, and find that even weak bond disorder destroys the transition by fragmenting the system into very large domains—possibly explaining the lack of observed ordering in the real material. The Imry-Ma argument only partially explains this fragility to disorder, and we extend the argument with a physical explanation for the preservation of our system's time-reversal symmetry even under a disorder model that preserves the same symmetry.

Effects of Rashba spin-orbit coupling, Zeeman splitting and gyrotropy in two-dimensional cavity polaritons under the influence of the Landau quantization

NASA Astrophysics Data System (ADS)

Moskalenko, Sveatoslav A.; Podlesny, Igor V.; Dumanov, Evgheni V.; Liberman, Michael A.

2015-09-01

We consider the energy spectrum of the two-dimensional cavity polaritons under the influence of a strong magnetic and electric fields perpendicular to the surface of the GaAs-type quantum wells (QWs) with p-type valence band embedded into the resonators. As the first step in this direction the Landau quantization (LQ) of the electrons and heavy-holes (hh) was investigated taking into account the Rashba spin-orbit coupling (RSOC) with third-order chirality terms for hh and with nonparabolicity terms in their dispersion low including as well the Zeeman splitting (ZS) effects. The nonparabolicity term is proportional to the strength of the electric field and was introduced to avoid the collapse of the semiconductor energy gap under the influence of the third order chirality terms. The exact solutions for the eigenfunctions and eigenenergies were obtained using the Rashba method [E.I. Rashba, Fiz. Tverd. Tela 2, 1224 (1960) [Sov. Phys. Solid State 2, 1109 (1960)

Gravitational waveforms from unequal-mass binaries with arbitrary spins under leading order spin-orbit coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tessmer, Manuel

This paper generalizes the structure of gravitational waves from orbiting spinning binaries under leading order spin-orbit coupling, as given in the work by Koenigsdoerffer and Gopakumar [Phys. Rev. D 71, 024039 (2005)] for single-spin and equal-mass binaries, to unequal-mass binaries and arbitrary spin configurations. The orbital motion is taken to be quasicircular and the fractional mass difference is assumed to be small against one. The emitted gravitational waveforms are given in analytic form.

a Zero-Order Picture of the Infrared Spectrum for the Methoxy Radical: Assignment of States

NASA Astrophysics Data System (ADS)

Johnson, Britta; Sibert, Edwin

2016-06-01

The ground tilde{X}^2E vibrations of the methoxy radical have intrigued both experimentalists and theorists alike due to the presence of a conical intersection at the C3v molecular geometry. This conical intersection causes methoxy's vibrational spectrum to be strongly influenced by Jahn-Teller vibronic coupling which leads to large amplitude vibrations and extensive mixing of the two lowest electronic states. This coupling combined with spin-orbit and Fermi couplings greatly complicates the assignments of states. Using the potential force field and calculated spectra of Nagesh and Sibert1,2, we assign quantum numbers to the infrared spectrum. When the zero-order states are the diabatic normal mode states, there is sufficient mode mixing that the normal mode quantum numbers are poor labels for the final states. We define a series of zero-order Hamiltonians which include additional coupling elements beyond the normal mode picture but still allow for the assignment of Jahn-Teller quantum numbers. In methoxy, the two lowest frequency e} modes, the bend (q_5) and the rock (q_6), are the modes with the strongest Jahn-Teller coupling. In general, a zero-order Hamiltonian which includes first-order Jahn-Teller coupling in q_6 is sufficient for most states of interest. Working in a representation which includes first-order Jahn-Teller coupling in q_6, we identify states in which additional coupling elements must be included; these couplings include first-order Jahn-Teller coupling in q_5, higher order Jahn-Teller coupling in q_5 and q_6, and, in the dueterated case, Jahn-Teller coupling which is modulated by the corresponding a modes. [^1] Nagesh, J.; Sibert, E. L. J. Phys. Chem. A 2012, 116, 3846-3855. Lee, Y.F.; Chou, W.T.; Johnson, B.A.; Tabor, D.P. ; Sibert, E.L.; Lee, Y.P. J. Mol. Spectrosc. 2015, 310, 57-67. Barckholtz, T. A.; Miller, T. A. Int. Revs. in Phys. Chem. 1998, 17, 435-524.

Experimental and computational studies on the electronic excited states of nitrobenzene

NASA Astrophysics Data System (ADS)

Krishnakumar, Sunanda; Das, Asim Kumar; Singh, Param Jeet; Shastri, Aparna; Rajasekhar, B. N.

2016-11-01

The gas phase electronic absorption spectrum of nitrobenzene (C6H5NO2) in the 4.5-11.2 eV region is recorded using synchrotron radiation with a view to comprehend the nature of the excited states. Electronic excited states of nitrobenzene are mainly classified as local excitations within the benzene ring or nitro group and charge transfer excitations between the benzene and nitro group, with some transitions showing percentage from both. The nature of molecular orbitals, their orderings and energies are obtained from density functional theory calculations which help in assigning partially assigned/unassigned features in earlier photoelectron spectroscopy studies. Optimized geometry of ionic nitrobenzene predicts redistribution of charge density in the benzene ring rather than the nitro group resulting in stabilization of the benzene ring π orbitals in comparison to the neutral molecule. Time dependent density functional theory computations are found to describe the experimental spectra well with respect to energies, relative intensities and nature of the observed transitions in terms of valence, Rydberg or charge transfer type. New insights into the interpretation of 1B2u←1A1g and 1B1u←1A1g shifted benzene transitions in light of the present computational calculations are presented. The first few members of the ns, np and nd type Rydberg series in nitrobenzene, converging to the first six ionization potentials, identified in the spectra as weak but sharp peaks are reported for the first time. In general, transitions to the lowest three unoccupied molecular orbitals 4b1, 3a2 and 5b1 are valence or charge transfer in nature, while excitations to higher orbitals are predominantly Rydberg in nature. This work presents a consolidated experimental study and theoretical interpretation of the electronic absorption spectrum of nitrobenzene.

Orbit Determination of Spacecraft in Earth-Moon L1 and L2 Libration Point Orbits

NASA Technical Reports Server (NTRS)

Woodard, Mark; Cosgrove, Daniel; Morinelli, Patrick; Marchese, Jeff; Owens, Brandon; Folta, David

2011-01-01

The ARTEMIS mission, part of the THEMIS extended mission, is the first to fly spacecraft in the Earth-Moon Lissajous regions. In 2009, two of the five THEMIS spacecraft were redeployed from Earth-centered orbits to arrive in Earth-Moon Lissajous orbits in late 2010. Starting in August 2010, the ARTEMIS P1 spacecraft executed numerous stationkeeping maneuvers, initially maintaining a lunar L2 Lissajous orbit before transitioning into a lunar L1 orbit. The ARTEMIS P2 spacecraft entered a L1 Lissajous orbit in October 2010. In April 2011, both ARTEMIS spacecraft will suspend Lissajous stationkeeping and will be maneuvered into lunar orbits. The success of the ARTEMIS mission has allowed the science team to gather unprecedented magnetospheric measurements in the lunar Lissajous regions. In order to effectively perform lunar Lissajous stationkeeping maneuvers, the ARTEMIS operations team has provided orbit determination solutions with typical accuracies on the order of 0.1 km in position and 0.1 cm/s in velocity. The ARTEMIS team utilizes the Goddard Trajectory Determination System (GTDS), using a batch least squares method, to process range and Doppler tracking measurements from the NASA Deep Space Network (DSN), Berkeley Ground Station (BGS), Merritt Island (MILA) station, and United Space Network (USN). The team has also investigated processing of the same tracking data measurements using the Orbit Determination Tool Kit (ODTK) software, which uses an extended Kalman filter and recursive smoother to estimate the orbit. The orbit determination results from each of these methods will be presented and we will discuss the advantages and disadvantages associated with using each method in the lunar Lissajous regions. Orbit determination accuracy is dependent on both the quality and quantity of tracking measurements, fidelity of the orbit force models, and the estimation techniques used. Prior to Lissajous operations, the team determined the appropriate quantity of tracking measurements that would be needed to meet the required orbit determination accuracies. Analysts used the Orbit Determination Error Analysis System (ODEAS) to perform covariance analyses using various tracking data schedules. From this analysis, it was determined that 3.5 hours of DSN TRK-2-34 range and Doppler tracking data every other day would suffice to meet the predictive orbit knowledge accuracies in the Lissajous region. The results of this analysis are presented. Both GTDS and ODTK have high-fidelity environmental orbit force models that allow for very accurate orbit estimation in the lunar Lissajous regime. These models include solar radiation pressure, Earth and Moon gravity models, third body gravitational effects from the Sun, and to a lesser extent third body gravitational effects from Jupiter, Venus, Saturn, and Mars. Increased position and velocity uncertainties following each maneuver, due to small execution performance errors, requires that several days of post-maneuver tracking data be processed to converge on an accurate post-maneuver orbit solution. The effects of maneuvers on orbit determination accuracy will be presented, including a comparison of the batch least squares technique to the extended Kalman filter/smoother technique. We will present the maneuver calibration results derived from processing post-maneuver tracking data. A dominant error in the orbit estimation process is the uncertainty in solar radiation pressure and the resultant force on the spacecraft. An estimation of this value can include many related factors, such as the uncertainty in spacecraft reflectivity and surface area which is a function of spacecraft orientation (spin-axis attitude), uncertainty in spacecraft wet mass, and potential seasonal variability due to the changing direction of the Sun line relative to the Earth-Moon Lissajous reference frame. In addition, each spacecraft occasionally enters into Earth or Moon penumbra or umbra and these shadow crossings reduche solar radiation force for several hours. The effects of these events on orbit determination accuracy will be presented. In order to plan for upcoming stationkeeping maneuvers, the maneuver planning team must take the current orbit estimate, propagate it forward to the planned maneuver time, and determine the optimal maneuver to maintain the Lissajous orbit for one or more revolutions. The propagation is performed using a Runge-Kutta 7/8 integrator and typically the position and velocity uncertainty increases with propagation time, increasing the overall uncertainty of the orbit state at the maneuver execution time. The effect of orbit knowledge uncertainty on stationkeeping operations will be presented.

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Yang; Sivalingam, Kantharuban; Neese, Frank, E-mail: Frank.Neese@cec.mpg.de

2016-03-07

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still twomore » important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.« less

Two New Long-period Hot Subdwarf Binaries with Dwarf Companions

NASA Astrophysics Data System (ADS)

Barlow, Brad N.; Liss, Sandra E.; Wade, Richard A.; Green, Elizabeth M.

2013-07-01

Hot subdwarf stars with F-K main sequence binary companions have been known for decades, but the first orbital periods for such systems were published just recently. Current observations suggest that most have long periods, on the order of years, and that some are or once were hierarchical triple systems. As part of a survey with the Hobby-Eberly Telescope, we have been monitoring the radial velocities of several composite-spectra binaries since 2005 in order to determine their periods, velocities, and eccentricities. Here we present observations and orbital solutions for two of these systems, PG 1449+653 and PG 1701+359. Similar to the other sdB+F/G/K binaries with solved orbits, their periods are long, 909 and 734 days, respectively, and pose a challenge to current binary population synthesis models of hot subdwarf stars. Intrigued by their relatively large systemic velocities, we also present a kinematical analysis of both targets and find that neither is likely a member of the Galactic thin disk. Based on observations obtained with the Hobby-Eberly Telescope, which is a joint project of the University of Texas at Austin, the Pennsylvania State University, Stanford University, Ludwig-Maximilians-Universität München, and Georg-August-Universität Göttingen.

Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

DOE PAGES

Hansen, Jared A.; Bauman, Nicholas P.; Shen, Jun; ...

2015-12-09

In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D 4h-symmetric, 1,2,3,4-cyclobutanetetraone (C 4O 4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π( 1A 1g) state, the singlet 10π( 1A 1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π( 1A 1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π( 1B 2u) and 9π( 3B 2u), respectively, originating from single occupancy of the HOMO and LUMO.more » Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π( 3B 2u) < 8π( 1A 1g) < 9π( 1B 2u) < 10π( 1A 1g) and that the 8π( 1A 1g) - 9π( 3B 2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.« less

Evolution of Binary Supermassive Black Holes in Rotating Nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rasskazov, Alexander; Merritt, David

The interaction of a binary supermassive black hole with stars in a galactic nucleus can result in changes to all the elements of the binary’s orbit, including the angles that define its orientation. If the nucleus is rotating, the orientation changes can be large, causing large changes in the binary’s orbital eccentricity as well. We present a general treatment of this problem based on the Fokker–Planck equation for f , defined as the probability distribution for the binary’s orbital elements. First- and second-order diffusion coefficients are derived for the orbital elements of the binary using numerical scattering experiments, and analyticmore » approximations are presented for some of these coefficients. Solutions of the Fokker–Planck equation are then derived under various assumptions about the initial rotational state of the nucleus and the binary hardening rate. We find that the evolution of the orbital elements can become qualitatively different when we introduce nuclear rotation: (1) the orientation of the binary’s orbit evolves toward alignment with the plane of rotation of the nucleus and (2) binary orbital eccentricity decreases for aligned binaries and increases for counteraligned ones. We find that the diffusive (random-walk) component of a binary’s evolution is small in nuclei with non-negligible rotation, and we derive the time-evolution equations for the semimajor axis, eccentricity, and inclination in that approximation. The aforementioned effects could influence gravitational wave production as well as the relative orientation of host galaxies and radio jets.« less

Steady-state phase error for a phase-locked loop subjected to periodic Doppler inputs

NASA Technical Reports Server (NTRS)

Chen, C.-C.; Win, M. Z.

1991-01-01

The performance of a carrier phase locked loop (PLL) driven by a periodic Doppler input is studied. By expanding the Doppler input into a Fourier series and applying the linearized PLL approximations, it is easy to show that, for periodic frequency disturbances, the resulting steady state phase error is also periodic. Compared to the method of expanding frequency excursion into a power series, the Fourier expansion method can be used to predict the maximum phase error excursion for a periodic Doppler input. For systems with a large Doppler rate fluctuation, such as an optical transponder aboard an Earth orbiting spacecraft, the method can be applied to test whether a lower order tracking loop can provide satisfactory tracking and thereby save the effect of a higher order loop design.

High spin systems with orbital degeneracy.

PubMed

Shen, Shun-Qing; Xie, X C; Zhang, F C

2002-01-14

High-spin systems with orbital degeneracy are studied in the large spin limit. In the absence of Hund's coupling, the classical spin model is mapped onto disconnected orbital systems with spins up and down, respectively. The ground state of the isotropic model is an orbital valence bond state where each bond is an orbital singlet with parallel spins, and neighboring bonds interact antiferromagnetically. Possible relevance to the transition metal oxides is discussed.

2D Larkin-Imry-Ma state of deformed ABM phase of superfluid 3He in ``ordered'' aerogel

NASA Astrophysics Data System (ADS)

Dmitriev, Vladimir; Senin, Andrey; Yudin, Alexey

2014-03-01

We report NMR studies of high temperature superfluid phase of 3He in so called ``ordered'' aerogel1 which strands are almost parallel to each other. Previously, it was found that the NMR properties of this phase depend on whether it is obtained on cooling from the normal phase or on warming from the low temperature phase2. These two types of high temperature phase (called as ESP1 and ESP2) correspond to Anderson-Brinkman-Morel (ABM) phase with large polar distortion and with orbital vector being in 2D Larkin-Imry-Ma (LIM) state. Here we present results which show that the observed difference in NMR signatures of the ESP1 and the ESP2 states is due to that the corresponding 2D LIM states can be anisotropic. In the ESP1 phase the anisotropy is absent or small, while in the ESP2 phase the anisotropy is large. NMR data have allowed us to estimate values of these anisotropies.

Light control of orbital domains: case of the prototypical manganite La0.5Sr1.5MnO4

NASA Astrophysics Data System (ADS)

Miller, Timothy; Gensch, Michael; Wall, Simon

2016-12-01

Control of electronic and structural ordering in correlated materials on the ultrafast timescale with light is a new and emerging approach to disentangle the complex interplay of the charge, spin, orbital and structural degree of freedom. In this paper we present an overview of how orbital order and orbital domains can be controlled by near IR and THz radiation in the layered manganite La0.5Sr1.5MnO4. We show how near-IR pumping can efficiently and rapidly melt orbital ordering. However, the nanoscale domain structure recovers unchanged demonstrating the importance of structural defects for the orbital domain formation. On the contrary, we show that pulsed THz fields can be used to effectively orientate the domains. In this case the alignment depends on the in-plane electric field polarisation and is induced by an energy penalty that arises from THz field induced hopping of the localised charges.

DFT investigation on the electronic structure of Faujasite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Popeneciu, Horea; Calborean, Adrian; Tudoran, Cristian

2013-11-13

We report here first-principle pseudopotential DFT calculations to investigate relevant aspects of the electronic structure of zeolites based FAU. Fundamental molecular issues of the band-gap and electronic population analysis were reviewed under GGA/RPBE level of theory, corroborated with a DZP basis set and Troullier-Martins norm conserving pseudo-potentials. The atom-projected density of states and the analysis of HOMO-LUMO frontier orbitals at Gamma point were performed. Their electronic transfers are discussed through the alignment and relative positions of orbitals in order to determine the way that the molecule interacts with adsorbed molecules and other practical applications. Mulliken population analysis was employed formore » describing atomic charge distribution in the chosen systems.« less

Twist number and order properties of periodic orbits

NASA Astrophysics Data System (ADS)

Petrisor, Emilia

2013-11-01

A less studied numerical characteristic of periodic orbits of area preserving twist maps of the annulus is the twist or torsion number, called initially the amount of rotation Mather (1984) [2]. It measures the average rotation of tangent vectors under the action of the derivative of the map along that orbit, and characterizes the degree of complexity of the dynamics. The aim of this paper is to give new insights into the definition and properties of the twist number and to relate its range to the order properties of periodic orbits. We derive an algorithm to deduce the exact value or a demi-unit interval containing the exact value of the twist number. We prove that at a period-doubling bifurcation threshold of a mini-maximizing periodic orbit, the new born doubly periodic orbit has the absolute twist number larger than the absolute twist of the original orbit after bifurcation. We give examples of periodic orbits having large absolute twist number, that are badly ordered, and illustrate how characterization of these orbits only by their residue can lead to incorrect results. In connection to the study of the twist number of periodic orbits of standard-like maps we introduce a new tool, called 1-cone function. We prove that the location of minima of this function with respect to the vertical symmetry lines of a standard-like map encodes a valuable information on the symmetric periodic orbits and their twist number.

Full Stark control of polariton states on a spin-orbit hypersphere

NASA Astrophysics Data System (ADS)

Li, Feng; Cancellieri, E.; Buonaiuto, G.; Skolnick, M. S.; Krizhanovskii, D. N.; Whittaker, D. M.

2016-11-01

The orbital angular momentum and the polarization of light are physical quantities widely investigated for classical and quantum information processing. In this work we propose to take advantage of strong light-matter coupling, circular-symmetric confinement, and transverse-electric transverse-magnetic splitting to exploit states where these two degrees of freedom are combined. To this end we develop a model based on a spin-orbit Poincaré hypersphere. Then we consider the example of semiconductor polariton systems and demonstrate full ultrafast Stark control of spin-orbit states. Moreover, by controlling states on three different spin-orbit spheres and switching from one sphere to another we demonstrate the control of different logic bits within one single physical system.

Orbital effects in cobaltites by neutron scattering

NASA Astrophysics Data System (ADS)

Louca, Despina

2005-03-01

The orbital degree of freedom can play a central role in the physics of transition metal perovskite oxides because of its intricate coupling with other degrees of freedom such as spin, charge and lattice. In this talk the case of La1-xSrxCoO3 will be presented. Using elastic and inelastic neutron scattering, we investigated the thermal evolution of the local atomic structure and lattice dynamics in the pure sample and with the addition of charge carriers as the system crosses over from a paramagnetic insulator to a ferromagnetic metal. In LaCoO3, the thermal activation of the Co ions from a nonmagnetic ground state to an intermediate spin state gives rise to orbital degeneracy. This leads to Jahn-Teller distortions that are dynamical in nature. Doping stabilizes the intermediate spin configuration of the Co ions in the paramagnetic insulating phase. Evidence for local static Jahn-Teller distortions is observed but without long-range ordering. The size of the JT lattice is proportional to the amount of charge. However, with cooling to the metallic phase, static JT distortions disappear for x <= 30 %, the percolation limit. This coincides with narrowing of two modes at φ=22,nd,4,eV in the phonon spectrum in which we argue is due to localized dynamical JT fluctuations^1. The implications of the orbital effects to the structural and magnetic properties will be discussed. ^1D. Louca and J. L. Sarrao, Phys. Rev. Lett. 91, 155501 (2003).

Force Modeling and State Propagation for Navigation and Maneuver Planning for the Proximity Operations Nano-Satellite Flight Demonstration Mission

NASA Astrophysics Data System (ADS)

Roscoe, C.; Griesbach, J.; Westphal, J.; Hawes, D.; Carrico, J.

2013-09-01

The state propagation accuracy resulting from different choices of gravitational force models and orbital perturbations is investigated for a pair of CubeSats flying in formation in low Earth orbit (LEO). Accurate on-board state propagation is necessary to autonomously plan maneuvers and perform proximity operations and docking safely. The ability to perform high-precision navigation is made especially challenging by the limited computer processing power available on-board the spacecraft. Propagation accuracy is investigated both in terms of the absolute (chief) state and the relative (deputy relative to chief) state. Different perturbing effects are quantified and related directly to important mission factors such as maneuver accuracy, fuel use (mission lifetime), and collision prediction/avoidance (mission safety). The Proximity Operations Nano-Satellite Flight Demonstration (PONSFD) program is to demonstrate rendezvous proximity operations (RPO), formation flying, and docking with a pair of 3U CubeSats. The program is sponsored by NASA Ames via the Office of the Chief Technologist (OCT) in support of its Small Spacecraft Technology Program (SSTP). The goal of the mission is to demonstrate complex RPO and docking operations with a pair of low-cost 3U CubeSat satellites using passive navigation sensors. The primary orbital perturbation affecting spacecraft in low Earth orbit (LEO) is the Earth oblateness, or J2, perturbation. Provided that a spacecraft does not have an extremely high area-to-mass ratio or is not flying at a very low altitude, the effect of J2 will usually be greater than that of atmospheric drag, which will typically be the next largest perturbing force in LEO. After these perturbations, factors such as higher-order Earth gravitational parameters, third-body perturbations, and solar radiation pressure will follow in magnitude but will have much less noticeable effects than J2 and drag. For spacecraft formations, where relative dynamics and not absolute dynamics are of primary importance, J2 will still be significant but drag effects become highly dependent on differences in the ballistic coefficients of the spacecraft in the formation. The PONSFD program uses a pair of 3U CubeSats with protruding solar panels, which means that inertial attitude differences between the two spacecraft will result in large differences in presented cross-sectional area. However, on-board prediction of drag effects may not be practical in all circumstances because it requires accurate knowledge of the Earth's atmospheric density as well as of the attitude of both spacecraft. This paper investigates the accuracy of performing long-term state propagation using different choices of gravitational force models and orbital perturbations for a wide range of orbit altitude and inclination possibilities. Propagation accuracy is affected by a number of orbit parameters and force model parameters which makes performing such a study with uncertain orbit knowledge a challenging prospect. However, much intuition can be gained by breaking the study down in terms of each of these parameters to see the effect of each one individually. The results of this study will be used to select a propagation method for the on-board navigation system for the mission.

Spin glass behavior in frustrated quantum spin system CuAl 2 O 4 with a possible orbital liquid state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nirmala, R.; Jang, Kwang-Hyun; Sim, Hasung

2017-02-15

CuAl 2O 4 is a normal spinel oxide having quantum spin, S = 1/2 for Cu 2+. It is a rather unique feature that the Cu 2+ ions of CuAl 2O 4 sit at a tetrahedral position, not like the usual octahedral position for many oxides. At low temperatures, it exhibits all the thermodynamic evidence of a quantum spin glass. For example, the polycrystalline CuAl 2O 4 shows a cusp centered at ~2 K in the low-field dc magnetization data and a clear frequency dependence in the ac magnetic susceptibility while it displays logarithmic relaxation behavior in a time dependencemore » of the magnetization. At the same time, there is a peak at ~2.3 K in the heat capacity, which shifts towards a higher temperature with magnetic fields. Conversely, there is no evidence of new superlattice peaks in the high-resolution neutron powder diffraction data when cooled from 40 to 0.4 K. This implies that there is no long-ranged magnetic order down to 0.4 K, thus confirming a spin glass-like ground state for CuAl 2O 4. Interestingly, there is no sign of structural distortion either although Cu 2+ is a Jahn–Teller active ion. Therefore, we claim that an orbital liquid state is the most likely ground state in CuAl 2O 4. Of further interest, it also exhibits a large frustration parameter, f = |θ CW/T m| ~ 67, one of the largest values reported for spinel oxides. These observations suggest that CuAl 2O 4 should be a rare example of a frustrated quantum spin glass with a good candidate for an orbital liquid state.« less

Theory of metal-insulator transition in the family of perovskite iridium oxides

NASA Astrophysics Data System (ADS)

Carter, Jean-Michel; Shankar V., Vijay; Kee, Hae-Young

2013-07-01

Perovskite iridium oxides Srn+1IrnO3n+1 exhibit fascinating phenomena due to the combined effects of spin-orbit coupling (SOC) and electronic interactions. It was suggested that electronic correlation amplified via the strong SOC leads to a spin-orbit Mott insulator for n=1 and 2, while three-dimensional (3D) SrIrO3 remains metallic because of the large bandwidth from the 3D structure. However, this bandwidth-controlled metal-insulator transition (MIT) is only valid when SOC is large enough to split Jeff=1/2 and 3/2 bands, while the mixing of 1/2 and 3/2 bands is conspicuous among the occupied bands. Here, we investigate the MIT as a function of n using weak-coupling theory. In this approach, the magnetic instability is determined by the states near the Fermi level rather than the entire band structure. Starting from t2g tight-binding models for n=1, 2, and ∞, the states near the Fermi level are found to be predominantly Jeff=1/2 allowing an effective single-band model. Supplementing this effective Jeff=1/2 model with Hubbard-type interactions, transitions from a metal to magnetically ordered states are obtained. Strong-coupling spin models are derived to compare the magnetic ordering patterns obtained in the weak- and strong-coupling limits. We find that they are identical, indicating that these iridates are likely in an intermediate-coupling regime.

Operational Experiences in Planning and Reconstructing Aqua Inclination Maneuvers

NASA Technical Reports Server (NTRS)

Rand, David; Reilly, Jacqueline; Schiff, Conrad

2004-01-01

As the lead satellite in NASA's growing Earth Observing System (EOS) PM constellation, it is increasingly critical that Aqua maintain its various orbit requirements. The two of interest for this paper are maintaining an orbit inclination that provides for a consistent mean local time and a semi-major Axis (SMA) that allows for ground track repeatability. Maneuvers to adjust the orbit inclination involve several flight dynamics constraints and complexities which make planning such maneuvers challenging. In particular, coupling between the orbital and attitude degrees of freedom lead to changes in SMA when changes in inclination are effected. A long term mission mean local time trend analysis was performed in order to determine the size and placement of the required inclination maneuvers. Following this analysis, detailed modeling of each burn and its Various segments was performed to determine its effects on the immediate orbit state. Data gathered from an inclination slew test of the spacecraft and first inclination maneuver uncovered discrepancies in the modeling method that were investigated and resolved. The new modeling techniques were applied and validated during the second spacecraft inclination maneuver. These improvements should position Aqua to successfully complete a series of inclination maneuvers in the fall of 2004. The following paper presents the events and results related

The Threatening Magnetic and Plasma Environment of the TRAPPIST-1 Planets

NASA Astrophysics Data System (ADS)

Garraffo, Cecilia; Drake, Jeremy J.; Cohen, Ofer; Alvarado-Gómez, Julian D.; Moschou, Sofia P.

2017-07-01

Recently, four additional Earth-mass planets were discovered orbiting the nearby ultracool M8 dwarf, TRAPPIST-1, making a remarkable total of seven planets with equilibrium temperatures compatible with the presence of liquid water on their surface. Temperate terrestrial planets around an M-dwarf orbit close to their parent star, rendering their atmospheres vulnerable to erosion by the stellar wind and energetic electromagnetic and particle radiation. Here, we use state-of-the-art 3D magnetohydrodynamic models to simulate the wind around TRAPPIST-1 and study the conditions at each planetary orbit. All planets experience a stellar wind pressure between 103 and 105 times the solar wind pressure on Earth. All orbits pass through wind pressure changes of an order of magnitude and most planets spend a large fraction of their orbital period in the sub-Alfvénic regime. For plausible planetary magnetic field strengths, all magnetospheres are greatly compressed and undergo much more dynamic change than that of the Earth. The planetary magnetic fields connect with the stellar radial field over much of the planetary surface, allowing the direct flow of stellar wind particles onto the planetary atmosphere. These conditions could result in strong atmospheric stripping and evaporation and should be taken into account for any realistic assessment of the evolution and habitability of the TRAPPIST-1 planets.

Optical evidence of quantum rotor orbital excitations in orthorhombic manganites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kovaleva, N. N., E-mail: nkovaleva@sci.lebedev.ru; Kugel, K. I.; Potůček, Z.

2016-05-15

In magnetic compounds with Jahn–Teller (JT) ions (such as Mn{sup 3+} or Cu{sup 2+}), the ordering of the electron or hole orbitals is associated with cooperative lattice distortions. There the role of JT effect, although widely recognized, is still elusive in the ground state properties. Here we discovered that, in these materials, there exist excitations whose energy spectrum is described in terms of the total angular momentum eigenstates and is quantized as in quantum rotors found in JT centers. We observed features originating from these excitations in the optical spectra of a model compound LaMnO{sub 3} using ellipsometry technique. Theymore » appear clearly as narrow sidebands accompanying the electron transition between the JT split orbitals at neighboring Mn{sup 3+} ions, displaying anomalous temperature behavior around the Néel temperature T{sub N} ≈ 140 K. We present these results together with new experimental data on photoluminescence found in LaMnO{sub 3}, which lend additional support to the ellipsometry implying the electronic-vibrational origin of the quantum rotor orbital excitations. We note that the discovered orbital excitations of quantum rotors may play an important role in many unusual properties observed in these materials upon doping, such as high-temperature superconductivity and colossal magnetoresistance.« less

Shallow Lunar Seismic Activity and the Current Stress State of the Moon

NASA Technical Reports Server (NTRS)

Watters, T. R.; Weber, R. C.; Collins, G. C.; Johnson, C. L.

2017-01-01

A vast, global network of more than 3200 lobate thrust fault scarps has been revealed in high resolution Lunar Reconnaissance Orbiter Camera (LROC) images. The fault scarps very young, less than 50 Ma, based on their small scale and crisp appearance, crosscutting relations with small-diameter impact craters, and rates of infilling of associated small, shallow graben and may be actively forming today. The population of young thrust fault scarps provides a window into the recent stress state of the Moon and offers insight into the origin of global lunar stresses. The distribution of orientations of the fault scarps is non-random, inconsistent with isotropic stresses from late-stage global contraction as the sole source of stress Modeling shows that tidal stresses contribute significantly to the current stress state of the lunar crust. Tidal stresses (orbital recession and diurnal tides) superimposed on stresses from global contraction result in non-isotropic compressional stress and thrust faults consistent with lobate scarp orientations. Stresses due to orbital recession do not change with orbital position, thus it is with the addition of diurnal stresses that peak stresses are reached. At apogee, diurnal and recession stresses are most compressive near the tidal axis, while at perigee they are most compressive 90 degrees away from the tidal axis. Coseismic slip events on currently active thrust faults are expected to be triggered when peak stresses are reached. Analysis of the timing of the 28 the shallow moonquakes recorded by the Apollo seismic network shows that 19 indeed occur when the Moon is closer to apogee, while only 9 shallow events occur when the Moon is closer to perigee. Here we show the results of relocating the shallow moonquake using an algorithm designed for sparse networks to better constrain their epicentral locations in order to compare them with stress models. The model for the current stress state of the Moon is refined by investigating the contribution of polar wander.

An estimation of Envisat's rotational state accounting for the precession of its rotational axis caused by gravity-gradient torque

NASA Astrophysics Data System (ADS)

Lin, Hou-Yuan; Zhao, Chang-Yin

2018-01-01

The rotational state of Envisat is re-estimated using the specular glint times in optical observation data obtained from 2013 to 2015. The model is simplified to a uniaxial symmetric model with the first order variation of its angular momentum subject to a gravity-gradient torque causing precession around the normal of the orbital plane. The sense of Envisat's rotation can be derived from observational data, and is found to be opposite to the sense of its orbital motion. The rotational period is estimated to be (120.674 ± 0.068) · exp((4.5095 ± 0.0096) ×10-4 · t) s , where t is measured in days from the beginning of 2013. The standard deviation is 0.760 s, making this the best fit obtained for Envisat in the literature to date. The results demonstrate that the angle between the angular momentum vector and the negative normal of the orbital plane librates around a mean value of 8.53 ° ± 0.42 ° with an amplitude from about 0.7 ° (in 2013) to 0.5 ° (in 2015), with the libration period equal to the precession period of the angular momentum, from about 4.8 days (in 2013) to 3.4 days (in 2015). The ratio of the minimum to maximum principal moments of inertia is estimated to be 0.0818 ± 0.0011 , and the initial longitude of the angular momentum in the orbital coordinate system is 40.5 ° ± 9.3 ° . The direction of the rotation axis derived from our results at September 23, 2013, UTC 20:57 is similar to the results obtained from satellite laser ranging data but about 20 ° closer to the negative normal of the orbital plane.

Electrical switching of antiferromagnets via strongly spin-orbit coupled materials

NASA Astrophysics Data System (ADS)

Li, Xi-Lai; Duan, Xiaopeng; Semenov, Yuriy G.; Kim, Ki Wook

2017-01-01

Electrically controlled ultra-fast switching of an antiferromagnet (AFM) is shown to be realizable by interfacing it with a material of strong spin-orbit coupling. The proximity interaction between the sublattice magnetic moments of a layered AFM and the spin-polarized free electrons at the interface offers an efficient way to manipulate antiferromagnetic states. A quantitative analysis, using the combination with a topological insulator as an example, demonstrates highly reliable 90° and 180° rotations of AFM magnetic states under two different mechanisms of effective torque generation at the interface. The estimated switching speed and energy requirement are in the ps and aJ ranges, respectively, which are about two-three orders of magnitude better than the ferromagnetic counterparts. The observed differences in the magnetization dynamics may explain the disparate characteristic responses. Unlike the usual precessional/chiral motions in the ferromagnets, those of the AFMs can essentially be described as a damped oscillator with a more direct path. The impact of random thermal fluctuations is also examined.

Examining Magnetotail Stretching and Substorm Onsets using GOES Satellite Data and Information Theory

NASA Astrophysics Data System (ADS)

Johnson, J.; Verrill, N.; Horton, D.; Wing, S.

2017-12-01

Since the beginning of NOAA and NASA's Geostationary Operational Environmental Satellite (GOES) program in 1975, GOES satellites have been monitoring the geomagnetic field at geosynchronous orbit with onboard magnetometers. Using this GOES magnetometer data, we develop a state variable which characterizes the stretching of the near-Earth magnetotail by mapping the data to a central location within the magnetotail at geosynchronous distance (≈6.6 RE). Because the stretching of the magnetotail is thought to be related to the occurrence of substorms, we then assess the transfer entropy between the measure of tail stretching and substorm onsets in order to quantify the information content of our state variable with regards to substorms. Our results support the idea that stretching in the magnetotail precedes substorms and that the relationship is causal, which can be useful for magnetospheric activity and substorm predictions. We are currently assessing how well magnetic field measurements at geosynchronous orbit characterize tail stretching and their usefulness for predictions.

Probing interfacial characteristics of rubrene/pentacene and pentacene/rubrene bilayers with soft X-ray spectroscopy.

PubMed

Seo, J H; Pedersen, T M; Chang, G S; Moewes, A; Yoo, K-H; Cho, S J; Whang, C N

2007-08-16

The electronic structure of rubrene/pentacene and pentacene/rubrene bilayers has been investigated using soft X-ray absorption spectroscopy, resonant X-ray emission spectroscopy, and density-functional theory calculations. X-ray absorption and emission measurements reveal that it has been possible to alter the lowest unoccupied and the highest occupied molecular orbital states of rubrene in rubrene/pentacene bilayer. In the reverse case, one gets p* molecular orbital states originating from the pentacene layer. Resonant X-ray emission spectra suggest a reduction in the hole-transition probabilities for the pentacene/rubrene bilayer in comparison to reference pentacene layer. For the rubrenepentacene structure, the hole-transition probability shows an increase in comparison to the rubrene reference. We also determined the energy level alignment of the pentacene-rubrene interface by using X-ray and ultraviolet photoelectron spectroscopy. From these comparisons, it is found that the electronic structure of the pentacene-rubrene interface has a strong dependence on interface characteristics which depends on the order of the layers used.

Large orbital polarization in a metallic square-planar nickelate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Junjie; Botana, A. S.; Freeland, J. W.

High temperature cuprate superconductivity remains a defining problem in condensed matter physics.1,2 Among myriad approaches to addressing this problem has been the study of alternative transition metal oxides3,4 with similar structures and 3d electron count that are suggested as proxies for cuprate physics. Here, we report one such alternative: the low-valent, quasi-two-dimensional trilayer nickelates, R4Ni3O8 (R=La and Pr). By combining x-ray absorption spectroscopy and density functional theory calculations, we find that these compounds exhibit a low-spin configuration and significant orbital polarization of the unoccupied eg states with pronounced dx2-y2 character near the Fermi energy. Notably, a charge-ordered stripe phase, previouslymore » reported for La4Ni3O8,5 collapses in favor of a metallic ground state when substituting La with Pr, offering entrée to a region of 3d electron count important to hole-doped high-Tc cuprates but in the absence of quenched disorder.« less

Spin-orbit coupling induced two-electron relaxation in silicon donor pairs

NASA Astrophysics Data System (ADS)

Song, Yang; Das Sarma, S.

2017-09-01

We unravel theoretically a key intrinsic relaxation mechanism among the low-lying singlet and triplet donor-pair states in silicon, an important element in the fast-developing field of spintronics and quantum computation. Despite the perceived weak spin-orbit coupling (SOC) in Si, we find that our discovered relaxation mechanism, combined with the electron-phonon and interdonor interactions, drives the transitions in the two-electron states over a large range of donor coupling regimes. The scaling of the relaxation rate with interdonor exchange interaction J goes from J5 to J4 at the low to high temperature limits. Our analytical study draws on the symmetry analysis over combined band, donor envelope, and valley configurations. It uncovers naturally the dependence on the donor-alignment direction and triplet spin orientation, and especially on the dominant SOC source from donor impurities. While a magnetic field is not necessary for this relaxation, unlike in the single-donor spin relaxation, we discuss the crossover behavior with increasing Zeeman energy in order to facilitate comparison with experiments.

Investigation of thermospheric winds relative to space station orbital altitudes

NASA Technical Reports Server (NTRS)

Susko, M.

1984-01-01

An investigation of thermospheric winds, relative to the space station orbital altitudes, was made in order to provide information that is useful in an environmental disturbance assessment. Current plans are for this low Earth orbiting facility to orbit at an inclination of 28.5 deg. The orbital altitudes were not yet defined due to the evolutionary configuration of the Space Station. The upper and lower bounds of the orbital altitudes will be based on constraints set by the drag and expected orbital decay and delivery altitude capability of the Shuttle. The orbital altitude will be estimated on the order of 500 km. Neutral winds in the region from about 80 to 600 km which were derived from satellite drag data, Fabry-Perot interferometers, sounding rockets, ground-based optical Doppler techniques, incoherent scatter radar measurements from Millstone Hill combined with the mass spectrometer and lithium trail neutral wind measurements are examined. The equations of motion of the low Earth orbiting facility are also discussed.

Evolution of competing magnetic order in the J eff=1/2 insulating state of Sr 2Ir 1-xRu xO 4

DOE PAGES

Calder, Stuart A.; Kim, Jong-Woo; Cao, Guixin; ...

2015-10-27

We investigate the magnetic properties of the series Sr 2Ir 1-xRu xO 4 with neutron, resonant x-ray and magnetization measurements. The results indicate an evolution and coexistence of magnetic structures via a spin flop transition from ab-plane to c-axis collinear order as the 5d Ir4 + ions are replaced with an increasing concentration of 4d Ru4 + ions. The magnetic structures within the ordered regime of the phase diagram (x<0.3) are reported. Despite the changes in magnetic structure no alteration of the J eff=1/2 ground state is observed. This behavior of Sr 2Ir 1-xRu xO 4 is consistent with electronicmore » phase separation and diverges from a standard scenario of hole doping. The role of lattice alterations with doping on the magnetic and insulating behavior is considered. Our results presented here provide insight into the magnetic insulating states in strong spin-orbit coupled materials and the role perturbations play in altering the behavior.« less

Electronic and magnetic ordering induced by Mo- and Ru doping of the Mn site in CaMnO3 perovskite: EMR probing

NASA Astrophysics Data System (ADS)

Shames, A. I.; Auslender, M.; Rozenberg, E.; Gorodetsky, G.; Martin, C.; Maignan, A.

2005-05-01

X-band electron magnetic-resonance (EMR) measurements of polycrystalline CaMn1-yMoyO3 (0⩽y ⩽0.14) samples were performed at 120K⩽T⩽540K. The data obtained are compared with those of another electron-doped manganite system, CaMn1-xRuxO3 (0⩽x ⩽0.40). The observed anomalies of the EMR parameters correlate pretty well with the temperatures of antiferro-, ferromagneticlike, and orbital/charge-ordering transitions in these systems. However, a strong difference is observed between the resonant properties of Mo- and Ru doped series at both paramagnetic (PM) and magnetically ordered states. To describe such a difference, the energy-band diagrams, which comprise the deep impurity t2g-like states +eg-like conductive band for CaMn1-xRuxO3 and shallow impurity states+conductive band, both having eg-like symmetry, for CaMn1-yMoyO3, are proposed. Specific electrons' contribution to the EMR linewidth at PM temperatures is introduced for the considered systems.

Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).

PubMed

Zou, Wenli; Liu, Wenjian

2009-03-01

The low-lying electronic states of TlX (X=F, Cl, Br, I, and At) are investigated using the configuration interaction based complete active space third-order perturbation theory [CASPT3(CI)] with spin-orbit coupling accounted for. The potential energy curves and the corresponding spectroscopic constants are reported. The results are grossly in good agreement with the available experimental data. The absorption spectra are simulated as well to reassign the experimental bands. The present results are also useful for guiding future experimental measurements.

Direct Reaction Measurements Using GODDESS

DOE PAGES

Pain, S. D.; Ratkiewicz, A.; Baugher, T.; ...

2017-10-26

GODDESS is a coupling of the charged-particle detection system ORRUBA to the gamma-ray detector array Gammasphere. This coupling has been developed in order to facilitate the high-resolution measurement of direct reactions in normal and inverse kinematics with stable and radioactive beams. GODDESS has been commissioned using a beam of 134Xe at 10 MeV/A, in a campaign of stable beam measurements. The measurement demonstrates the capabilities of GODDESS under radioactive beam conditions, and provides the first data on the single-neutron states in 135Xe, including previously unobserved states based on the orbitals above the N=82 shell closure.

Effect of lattice distortion on uranium magnetic moments in U4Ru7Ge6 studied by polarized neutron diffraction

NASA Astrophysics Data System (ADS)

Vališka, Michal; Klicpera, Milan; Doležal, Petr; Fabelo, Oscar; Stunault, Anne; Diviš, Martin; Sechovský, Vladimír

2018-03-01

In a cubic ferromagnet, small spontaneous lattice distortions are expected below the Curie temperature, but the phenomenon is usually neglected. This study focuses on such an effect in the U4Ru7Ge6 compound. Based on DFT calculations, we propose a lattice distortion from the cubic I m -3 m space group to a lower, rhombohedral, symmetry described by the R -3 m space group. The strong spin-orbit coupling of the uranium ions plays an essential role in lowering the symmetry, giving rise to two different U sites (U1 and U2). Using polarized neutron diffraction in applied magnetic fields of 1 and 9 T in the ordered state (1.9 K ) and in the paramagnetic state (20 K ), we bring convincing experimental evidence of this splitting of the U sites, with different magnetic moments. The data have been analyzed both by maximum entropy calculations and by a direct fit in the dipolar approximation. In the ordered phase, the μL/μS ratio of the orbital and spin moments on the U2 site is remarkably lower than for the free U3 + or U4 + ion, which points to a strong hybridization of the U 5 f wave functions with the 4 d wave functions of the surrounding Ru. On the U1 site, the μL/μS ratio exhibits an unexpectedly low value: the orbital moment is almost quenched, like in metallic α -uranium. As a further evidence of the 5 f -4 d hybridization in the U4Ru7Ge6 system, we observe the absence of a magnetic moment on the Ru1 site, but a rather large induced moment on the Ru2 site, which is in closer coordination with both U positions. Very similar results are obtained at 20 K in the ferromagnetic regime induced by the magnetic field of 9 T . This shows that applying a strong magnetic field above the Curie temperature also leads to the splitting of the uranium sites, which further demonstrates the intimate coupling of the magnetic ordering and structural distortion. We propose that the difference between the magnetic moment on the U1 and U2 sites results from the strong spin-orbit interaction with different local point symmetries.

Theory of in-plane current induced spin torque in metal/ferromagnet bilayers

NASA Astrophysics Data System (ADS)

Sakanashi, Kohei; Sigrist, Manfred; Chen, Wei

2018-05-01

Using a semiclassical approach that simultaneously incorporates the spin Hall effect (SHE), spin diffusion, quantum well states, and interface spin–orbit coupling (SOC), we address the interplay of these mechanisms as the origin of the spin–orbit torque (SOT) induced by in-plane currents, as observed in the normal metal/ferromagnetic metal bilayer thin films. Focusing on the bilayers with a ferromagnet much thinner than its spin diffusion length, such as Pt/Co with  ∼10 nm thickness, our approach addresses simultaneously the two contributions to the SOT, namely the spin-transfer torque (SHE-STT) due to SHE-induced spin injection, and the inverse spin Galvanic effect spin–orbit torque (ISGE-SOT) due to SOC-induced spin accumulation. The SOC produces an effective magnetic field at the interface, hence it modifies the angular momentum conservation expected for the SHE-STT. The SHE-induced spin voltage and the interface spin current are mutually dependent and, hence, are solved in a self-consistent manner. The result suggests that the SHE-STT and ISGE-SOT are of the same order of magnitude, and the spin transport mediated by the quantum well states may be an important mechanism for the experimentally observed rapid variation of the SOT with respect to the thickness of the ferromagnet.

Higher order approximation to the Hill problem dynamics about the libration points

NASA Astrophysics Data System (ADS)

Lara, Martin; Pérez, Iván L.; López, Rosario

2018-06-01

An analytical solution to the Hill problem Hamiltonian expanded about the libration points has been obtained by means of perturbation techniques. In order to compute the higher orders of the perturbation solution that are needed to capture all the relevant periodic orbits originated from the libration points within a reasonable accuracy, the normalization is approached in complex variables. The validity of the solution extends to energy values considerably far away from that of the libration points and, therefore, can be used in the computation of Halo orbits as an alternative to the classical Lindstedt-Poincaré approach. Furthermore, the theory correctly predicts the existence of the two-lane bridge of periodic orbits linking the families of planar and vertical Lyapunov orbits.

Spin-orbit precession along eccentric orbits: Improving the knowledge of self-force corrections and of their effective-one-body counterparts

NASA Astrophysics Data System (ADS)

Bini, Donato; Damour, Thibault; Geralico, Andrea

2018-05-01

The (first-order) gravitational self-force correction to the spin-orbit precession of a spinning compact body along a slightly eccentric orbit around a Schwarzschild black hole is computed through the ninth post-Newtonian order and to second order in the eccentricity, improving recent results by Kavanagh et al. [Phys. Rev. D 96, 064012 (2017), 10.1103/PhysRevD.96.064012]. We show that our higher-accurate theoretical estimates of the spin precession exhibits an improved agreement with corresponding numerical self-force data. We convert our new theoretical results into its corresponding effective-one-body counterpart, thereby determining several new post-Newtonian terms in the gyrogravitomagnetic ratio gS * .

Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers.

PubMed

Heera, Thekinneydath Rajan; Cindrella, Louis

2010-03-01

The relationship between structure and photo electrochemical property of ten natural pigments from plants, insects and microbes has been analyzed using density functional theory (DFT) at the B3LYP/6-31G(d) level. The essential parameters for their photoelectrochemical behaviour such as ground state geometries, electronic transition energies and oxidation potentials are computed. The attachment tendency of the anchoring groups, expressed as the deprotonation order, is determined by calculating the proton affinities at different sites of the molecules. A thorough analysis of the charge flow dynamics in the molecular orbitals (HOMO and LUMO) of these molecules has been carried out and presented to emphasize the role of these orbitals in effective charge separation, the important feature of photosensitizers for DSSC. This study highlights that the flexible spatial orientation provided by the bridging aliphatic unsaturation favours the oscillator strength and the hydroxyl anchor group attached to the ring of delocalized pi electron cloud acts as the effective anchor.

Signature of enhanced spin-orbit interaction in the magnetoresistance of LaTiO3/SrTiO3 interfaces on δ doping

NASA Astrophysics Data System (ADS)

Das, Shubhankar; Hossain, Z.; Budhani, R. C.

2016-09-01

We present a study of modulation of spin-orbit interaction (SOI) at the interface of LaTiO3/SrTiO3 by δ doping with an isostructural ferromagnetic perovskite LaCoO3. The sheet carrier density at the interface decreases exponentially with δ -doping thickness. We have explored that the spin-orbit scattering time (τs o) can be decreased by nearly three orders of magnitude, whereas the inelastic scattering time (τi) remains almost constant with δ -doping thickness. We have also observed that the τi varies almost inversely proportional to temperature and τs o remains insensitive to temperature, which suggest that the spin relaxation in these interfaces follows D'yakonov-Perel mechanism. The observed in-plane anisotropic magnetoresistance is attributed to the mixing of the spin-up and spin-down states of the d band at the Fermi level due to SOI.

Atomic-scale control of magnetic anisotropy via novel spin–orbit coupling effect in La 2/3Sr 1/3MnO 3/SrIrO 3 superlattices

DOE PAGES

Yi, Di; Liu, Jian; Hsu, Shang-Lin; ...

2016-05-19

Magnetic anisotropy (MA) is one of the most important material properties for modern spintronic devices. Conventional manipulation of the intrinsic MA, i.e., magnetocrystalline anisotropy (MCA), typically depends upon crystal symmetry. Extrinsic control over the MA is usually achieved by introducing shape anisotropy or exchange bias from another magnetically ordered material. Here we demonstrate a pathway to manipulate MA of 3d transition-metal oxides (TMOs) by digitally inserting nonmagnetic 5d TMOs with pronounced spin-orbit coupling (SOC). High-quality superlattices comprising ferromagnetic La 2/3Sr 1/3MnO 3 (LSMO) and paramagnetic SrIrO 3 (SIO) are synthesized with the precise control of thickness at the atomic scale.more » Magnetic easy-axis reorientation is observed by controlling the dimensionality of SIO, mediated through the emergence of a novel spin-orbit state within the nominally paramagnetic SIO.« less

Topological quantum phase transitions and edge states in spin-orbital coupled Fermi gases.

PubMed

Zhou, Tao; Gao, Yi; Wang, Z D

2014-06-11

We study superconducting states in the presence of spin-orbital coupling and Zeeman field. It is found that a phase transition from a Fulde-Ferrell-Larkin-Ovchinnikov state to the topological superconducting state occurs upon increasing the spin-orbital coupling. The nature of this topological phase transition and its critical property are investigated numerically. Physical properties of the topological superconducting phase are also explored. Moreover, the local density of states is calculated, through which the topological feature may be tested experimentally.

Singular temperature dependence of the equation of state of superconductors with spin–orbit interaction in the low-temperature region

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ovchinnikov, Yu. N., E-mail: ovc@itp.ac.ru

The equation of state is investigated for a thin superconducting film in a longitudinal magnetic field and with strong spin-orbit interaction at the critical point. As a first step, the state with the maximal value of the magnetic field for a given value of spin–orbit interaction at T = 0 is chosen. This state is investigated in the low-temperature region. The temperature contribution to the equation of state is weakly singular.

Statistical Orbit Determination using the Particle Filter for Incorporating Non-Gaussian Uncertainties

NASA Technical Reports Server (NTRS)

Mashiku, Alinda; Garrison, James L.; Carpenter, J. Russell

2012-01-01

The tracking of space objects requires frequent and accurate monitoring for collision avoidance. As even collision events with very low probability are important, accurate prediction of collisions require the representation of the full probability density function (PDF) of the random orbit state. Through representing the full PDF of the orbit state for orbit maintenance and collision avoidance, we can take advantage of the statistical information present in the heavy tailed distributions, more accurately representing the orbit states with low probability. The classical methods of orbit determination (i.e. Kalman Filter and its derivatives) provide state estimates based on only the second moments of the state and measurement errors that are captured by assuming a Gaussian distribution. Although the measurement errors can be accurately assumed to have a Gaussian distribution, errors with a non-Gaussian distribution could arise during propagation between observations. Moreover, unmodeled dynamics in the orbit model could introduce non-Gaussian errors into the process noise. A Particle Filter (PF) is proposed as a nonlinear filtering technique that is capable of propagating and estimating a more complete representation of the state distribution as an accurate approximation of a full PDF. The PF uses Monte Carlo runs to generate particles that approximate the full PDF representation. The PF is applied in the estimation and propagation of a highly eccentric orbit and the results are compared to the Extended Kalman Filter and Splitting Gaussian Mixture algorithms to demonstrate its proficiency.

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jena, Sushree Sangita, E-mail: sushree@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in; Panda, S. K., E-mail: skp@iopb.res.in

2016-05-06

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperaturemore » dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.« less

Multiphase aluminum equations of state via density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sjostrom, Travis; Crockett, Scott; Rudin, Sven

2016-10-03

We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. Our results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We also provide extensive comparison with experiment, and based on this we also provide amore » slightly modified equation of state for the aluminum 6061 alloy.« less

Development and Applications of Advanced Electronic Structure Methods

NASA Astrophysics Data System (ADS)

Bell, Franziska

This dissertation contributes to three different areas in electronic structure theory. The first part of this thesis advances the fundamentals of orbital active spaces. Orbital active spaces are not only essential in multi-reference approaches, but have also become of interest in single-reference methods as they allow otherwise intractably large systems to be studied. However, despite their great importance, the optimal choice and, more importantly, their physical significance are still not fully understood. In order to address this problem, we studied the higher-order singular value decomposition (HOSVD) in the context of electronic structure methods. We were able to gain a physical understanding of the resulting orbitals and proved a connection to unrelaxed natural orbitals in the case of Moller-Plesset perturbation theory to second order (MP2). In the quest to find the optimal choice of the active space, we proposed a HOSVD for energy-weighted integrals, which yielded the fastest convergence in MP2 correlation energy for small- to medium-sized active spaces to date, and is also potentially transferable to coupled-cluster theory. In the second part, we studied monomeric and dimeric glycerol radical cations and their photo-induced dissociation in collaboration with Prof. Leone and his group. Understanding the mechanistic details involved in these processes are essential for further studies on the combustion of glycerol and carbohydrates. To our surprise, we found that in most cases, the experimentally observed appearance energies arise from the separation of product fragments from one another rather than rearrangement to products. The final chapters of this work focus on the development, assessment, and application of the spin-flip method, which is a single-reference approach, but capable of describing multi-reference problems. Systems exhibiting multi-reference character, which arises from the (near-) degeneracy of orbital energies, are amongst the most interesting in chemistry, biology and materials science, yet amongst the most challenging to study with electronic structure methods. In particular, we explored a substituted dimeric BPBP molecule with potential tetraradical character, which gained attention as one of the most promising candidates for an organic conductor. Furthermore, we extended the spin-flip approach to include variable orbital active spaces and multiple spin-flips. This allowed us to perform wave-function-based studies of ground- and excited-states of polynuclear metal complexes, polyradicals, and bond-dissociation processes involving three or more bonds.

Lunar Obliquity History Revisited

NASA Astrophysics Data System (ADS)

Siegler, M.; Bills, B.; Paige, D.

2007-12-01

In preparation for a LRO (Lunar Reconnaissance Orbiter) related study of possible lunar polar volatiles, we re- examined the lunar orbital and rotational history, with primary focus on the obliquity history of the Moon. Though broad models have been made of lunar obliquity, a cohesive obliquity history was not found. We report on a new model of lunar obliquity including secular changes in inclination of the lunar orbit, tidal dissipation, lunar moments of inertia, and details for periods outside of the stable configurations known as Cassini states. For planets, the obliquity, or angle between the spin and orbit poles, is the dominant control on incident solar radiation. For planetary satellites, the radiation pattern can be more complex, as it depends on the mutual inclinations of three poles; the satellite spin and orbit poles, and the planetary heliocentric orbit pole. Presently, the lunar spin pole and orbit pole co-precess about the ecliptic pole, in a stable situation known as a Cassini state. As a result, permanently shadowed regions near the poles are expected to exist and act as cold traps, retaining water or other volatiles delivered to the surface by comets, solar wind, or via outgassing of the lunar interior. However, tidally driven secular changes in the lunar semimajor axis cause changes in precession rates of the spin and orbit poles, and thereby alter or destabilize the Cassini states. Only one prograde Cassini state exists at present (state 2). In the standard Cassini state model of Ward [1975], two other such states would have existed in the past (states 1 and 4) with the Moon starting in the low obliquity state 1, and remaining there until states 1 and 4 merged and disappear, at roughly half the present Earth-Moon distance. At that point, the Moon transitioned into the currently occupied state 2, and briefly attained very high obliquity values during the transition, and then stayed in state 2 until the present. If correct, this model implies that the transition from state 1 to state 2 is the most important event in the histories of lunar obliquity and polar volatiles, as it separates two periods in which current lunar cold traps could have existed with a period of high polar insolation which could have mobilized volatiles into space or to greater depths in the lunar near surface. If incorrect, lunar cold traps may prove only a very recent phenomenon. By including secular orbit changes, our model should help determine if this Cassini state stability really dominated in the past and allow detailed examination of extra-Cassini state periods.

Orbital selective pairing and gap structures of iron-based superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kreisel, Andreas; Andersen, Brian M.; Sprau, P. O.

We discuss the in uence on spin-fluctuation pairing theory of orbital selective strong correlation effects in Fe-based superconductors, particularly Fe chalcogenide systems. We propose that a key ingredient for an improved itinerant pairing theory is orbital selectivity, i.e., incorporating the reduced coherence of quasiparticles occupying specific orbital states. This modifies the usual spin-fluctuation via suppression of pair scattering processes involving those less coherent states and results in orbital selective Cooper pairing of electrons in the remaining states. We show that this paradigm yields remarkably good agreement with the experimentally observed anisotropic gap structures in both bulk and monolayer FeSe, asmore » well as LiFeAs, indicating that orbital selective Cooper pairing plays a key role in the more strongly correlated iron-based superconductors.« less

Orbital selective pairing and gap structures of iron-based superconductors

DOE PAGES

Kreisel, Andreas; Andersen, Brian M.; Sprau, P. O.; ...

2017-05-08

We discuss the in uence on spin-fluctuation pairing theory of orbital selective strong correlation effects in Fe-based superconductors, particularly Fe chalcogenide systems. We propose that a key ingredient for an improved itinerant pairing theory is orbital selectivity, i.e., incorporating the reduced coherence of quasiparticles occupying specific orbital states. This modifies the usual spin-fluctuation via suppression of pair scattering processes involving those less coherent states and results in orbital selective Cooper pairing of electrons in the remaining states. We show that this paradigm yields remarkably good agreement with the experimentally observed anisotropic gap structures in both bulk and monolayer FeSe, asmore » well as LiFeAs, indicating that orbital selective Cooper pairing plays a key role in the more strongly correlated iron-based superconductors.« less

Gravitational force and torque on a solar power satellite considering the structural flexibility

NASA Astrophysics Data System (ADS)

Zhao, Yi; Zhang, Jingrui; Zhang, Yao; Zhang, Jun; Hu, Quan

2017-11-01

The solar power satellites (SPS) are designed to collect the constant solar energy and beam it to Earth. They are traditionally large in scale and flexible in structure. In order to obtain an accurate model of such system, the analytical expressions of the gravitational force, gravity gradient torque and modal force are investigated. They are expanded to the fourth order in a Taylor series with the elastic displacements considered. It is assumed that the deformation of the structure is relatively small compared with its characteristic length, so that the assumed mode method is applicable. The high-order moments of inertia and flexibility coefficients are presented. The comprehensive dynamics of a large flexible SPS and its orbital, attitude and vibration evolutions with different order gravitational forces, gravity gradient torques and modal forces in geosynchronous Earth orbit are performed. Numerical simulations show that an accurate representation of the SPS‧ dynamic characteristics requires the retention of the higher moments of inertia and flexibility. Perturbations of orbit, attitude and vibration can be retained to the 1-2nd order gravitational forces, the 1-2nd order gravity gradient torques and the 1-2nd order modal forces for a large flexible SPS in geosynchronous Earth orbit.

Rotation of a spheroid in a Couette flow at moderate Reynolds numbers.

PubMed

Yu, Zhaosheng; Phan-Thien, Nhan; Tanner, Roger I

2007-08-01

The rotation of a single spheroid in a planar Couette flow as a model for simple shear flow is numerically simulated with the distributed Lagrangian multiplier based fictitious domain method. The study is focused on the effects of inertia on the orbital behavior of prolate and oblate spheroids. The numerical orbits are found to be well described by a simple empirical model, which states that the rate of the spheroid rotation about the vorticity axis is a sinusoidal function of the corresponding projection angle in the flow-gradient plane, and that the exponential growth rate of the orbit function is a constant. The following transitions in the steady state with increasing Reynolds number are identified: Jeffery orbit, tumbling, quasi-Jeffery orbit, log rolling, and inclined rolling for a prolate spheroid; and Jeffery orbit, log rolling, inclined rolling, and motionless state for an oblate spheroid. In addition, it is shown that the orbit behavior is sensitive to the initial orientation in the case of strong inertia and there exist different steady states for certain shear Reynolds number regimes.

Designing Quantum Spin-Orbital Liquids in Artificial Mott Insulators

PubMed Central

Dou, Xu; Kotov, Valeri N.; Uchoa, Bruno

2016-01-01

Quantum spin-orbital liquids are elusive strongly correlated states of matter that emerge from quantum frustration between spin and orbital degrees of freedom. A promising route towards the observation of those states is the creation of artificial Mott insulators where antiferromagnetic correlations between spins and orbitals can be designed. We show that Coulomb impurity lattices on the surface of gapped honeycomb substrates, such as graphene on SiC, can be used to simulate SU(4) symmetric spin-orbital lattice models. We exploit the property that massive Dirac fermions form mid-gap bound states with spin and valley degeneracies in the vicinity of a Coulomb impurity. Due to electronic repulsion, the antiferromagnetic correlations of the impurity lattice are driven by a super-exchange interaction with SU(4) symmetry, which emerges from the bound states degeneracy at quarter filling. We propose that quantum spin-orbital liquids can be engineered in artificially designed solid-state systems at vastly higher temperatures than achievable in optical lattices with cold atoms. We discuss the experimental setup and possible scenarios for candidate quantum spin-liquids in Coulomb impurity lattices of various geometries. PMID:27553516

Spin excitations used to probe the nature of exchange coupling in the magnetically ordered ground state of Pr 0.5 Ca 0.5 MnO 3

DOE PAGES

Ewings, R. A.; Perring, T. G.; Sikora, O.; ...

2016-07-06

We have used time-of-flight inelastic neutron scattering to measure the spin wave spectrum of the canonical half-doped manganite Pr 0.5Ca 0.5MnO 3 in its magnetic and orbitally ordered phase. Comparison of the data, which cover multiple Brillouin zones and the entire energy range of the excitations, with several different models shows that only the CE-type ordered state provides an adequate description of the magnetic ground state, provided interactions beyond nearest neighbor are included. We are able to rule out a ground state in which there exist pairs of dimerized spins which interact only with their nearest neighbors. The Zener polaronmore » ground state, which comprises strongly bound magnetic dimers, can be ruled out on the basis of gross features of the observed spin wave spectrum. A model with weaker dimerization reproduces the observed dispersion but can be ruled out on the basis of subtle discrepancies between the calculated and observed structure factors at certain positions in reciprocal space. Adding further neighbor interactions results in almost no dimerization, i.e. interpolating back to the CE model. These results are consistent with theoretical analysis of the degenerate double exchange model for half-doping.« less

Measurement of the Atomic Orbital Composition of the Near-Fermi-Level Electronic States in the Lanthanum Monopnictides LaBi and LaSb

NASA Astrophysics Data System (ADS)

Nummy, Thomas; Waugh, Justin; Parham, Stephen; Li, Haoxiang; Zhou, Xiaoqing; Plumb, Nick; Tafti, Fazel; Dessau, Daniel

Angle resolved photoemission spectroscopy (ARPES) is used to measure the electronic structure of the Extreme Magnetoresistance (XMR) topological semimetal candidates LaBi and LaSb. Using a wide range of photon energies the true bulk states are cleanly disentangled from the various types of surface states, which may exist due to surface projections of bulk states as well as for topological reasons. The orbital content of the near-EF states are extracted using varying photon polarizations. The measured bulk bands are somewhat lighter and are energy shifted compared to the results of Density Functional calculations, which is a minor effect in LaBi and a more serious effect in LaSb. This bulk band structure puts LaBi in the v = 1 class of Topological Insulators (or semimetals), consistent with the measured Dirac-like surface states. LaSb on the other hand is at the verge of a topological band inversion, with a less-clear case for any distinctly topological surface states. The low-dimensional cigar-shaped bulk Fermi surfaces for both compounds are separated out by orbital content, with a crossover from pnictide d orbitals to La p orbitals around the Fermi surface, which through strong spin-orbit coupling may be relevant for the Extreme Magnetoresistance. NSF GRFP.

The Nature of the Intramolecular Charge Transfer State in Peridinin

PubMed Central

Wagner, Nicole L.; Greco, Jordan A.; Enriquez, Miriam M.; Frank, Harry A.; Birge, Robert R.

2013-01-01

Experimental and theoretical evidence is presented that supports the theory that the intramolecular charge transfer (ICT) state of peridinin is an evolved state formed via excited-state bond-order reversal and solvent reorganization in polar media. The ICT state evolves in <100 fs and is characterized by a large dipole moment (∼35 D). The charge transfer character involves a shift of electron density within the polyene chain, and it does not involve participation of molecular orbitals localized in either of the β-rings. Charge is moved from the allenic side of the polyene into the furanic ring region and is accompanied by bond-order reversal in the central portion of the polyene chain. The electronic properties of the ICT state are generated via mixing of the “11Bu+” ionic state and the lowest-lying “21Ag–” covalent state. The resulting ICT state is primarily 1Bu+-like in character and exhibits not only a large oscillator strength but an unusually large doubly excited character. In most solvents, two populations exist in equilibrium, one with a lowest-lying ICT ionic state and a second with a lowest-lying “21Ag–” covalent state. The two populations are separated by a small barrier associated with solvent relaxation and cavity formation. PMID:23528091

Fluctuations in Conjunction Miss Distance Projections as Time Approaches Time of Closest Approach

NASA Technical Reports Server (NTRS)

Christian, John A., III

2005-01-01

A responsibility of the Trajectory Operations Officer is to ensure that the International Space Station (ISS) avoids colliding with debris. United States Space Command (USSPACECOM) tracks and catalogs a portion of the debris in Earth orbit, but only objects with a perigee less than 600 km and a radar cross section (RCS) greater than 10 cm-objects that, in fact, represent only a small fraction of the objects in Earth orbit. To accommodate for this, the ISS uses shielding to protect against collisions with smaller objects. This study provides a better understanding of how quickly, and to what degree, USSPACECOM projections tend to converge to the final, true miss distance. The information included is formulated to better predict the behavior of miss distance data during real-time operations. It was determined that the driving components, in order of impact on miss distance fluctuations, are energy dissipation rate (EDR), RCS, and inclination. Data used in this analysis, calculations made, and conclusions drawn are stored in Microsoft Excel log sheets. A separate log sheet, created for each conjunction, contains information such as predicted miss distances, apogee and perigee of debris orbit, EDR, RCS, inclination, tracks and observations, statistical data, and other evaluation/orbital parameters.

Orbital symmetry fingerprints for magnetic adatoms in graphene

NASA Astrophysics Data System (ADS)

Uchoa, Bruno; Yang, Ling; Tsai, S.-W.; Peres, N. M. R.; Castro Neto, A. H.

2014-01-01

In this paper, we describe the formation of local resonances in graphene in the presence of magnetic adatoms containing localized orbitals of arbitrary symmetry, corresponding to any given angular momentum state. We show that quantum interference effects which are naturally inbuilt in the honeycomb lattice in combination with the specific orbital symmetry of the localized state lead to the formation of fingerprints in differential conductance curves. In the presence of Jahn-Teller distortion effects, which lift the orbital degeneracy of the adatoms, the orbital symmetries can lead to distinctive signatures in the local density of states. We show that those effects allow scanning tunneling probes to characterize adatoms and defects in graphene.

Some aspects of simultaneously flying Topex Follow-On in a Topex orbit with Geosat Follow-On in a Geosat orbit

NASA Technical Reports Server (NTRS)

Parke, Michael E.; Born, George; Mclaughlin, Craig

1994-01-01

The advantages of having Geosat Follow-On in a Geosat orbit flying simultaneously with Topex Follow-On in a Topex/Poseidon orbit are examined. The orbits are evaluated using two criteria. The first is the acute crossover angle. This angle should be at least 40 degrees in order to accurately resolve the slope of sea level at crossover locations. The second is tidal aliasing. In order to solve for tides, the largest constituents should not be aliased to a frequency lower than two cycles/year and should be at least one cycle discrete from one another and from exactly two cycles/year over the mission life. The results show that TFO and GFO in these orbits complement each other. Both satellites have large crossover angles over a wide latitude range. In addition, the Topex orbit has good aliasing characteristics for the M2 and P1 tides for which the Geosat orbit has difficulty.

Determination of intermediate perturbed orbits of Near-Earth asteroids from range and range rate measurements at three times

NASA Astrophysics Data System (ADS)

Shefer, V. A.

2014-12-01

Two methods that the author developed earlier for finding the intermediate perturbed orbit of a small celestial body from three pairs of range and range rate observations [1, 2] are applied to the determination of orbits of Near-Earth asteroids. The methods are based on using the superosculating orbits with three- and fourth-order tangency. The degrees of approximation of the real motion by the constructed intermediate orbits near the middle measurement time are two and three orders of magnitude higher than by the Keplerian orbit determined with the help of traditional methods. We calculated the orbits of the asteroids 99942 Apophis, 1566 Icarus, 4179 Toutatis, 2007 DN41 and 2012 DA14. For the sake of brevity, we call the method based on the orbit with third-order tangency as Algorithm A1 and the method based on the orbit with fourth-order tangency -- as Algorithm A2. The results of the calculations are compared with the results of the calculations by the version of the methods mentioned that allows us to construct the unperturbed Keplerian orbit. We call this version of the methods as Algorithm A. The observational data were simulated using the nominal trajectories of the selected asteroids. These trajectories were obtained by the numerical integration of the differential equations of motion subject to the perturbations from the eight major planets, Pluto, and the Moon. The integration was carried out with the help of the 15-order Everhart procedure [3]. The main results of the calculations are the following. When the reference time interval is shortened by half (for small sizes of this interval), the errors in the compared algorithms A, A1, A2 decrease approximately by the factors 4, 16, 64 in coordinates and by the factors 2, 8, 16 in velocities, respectively. Such behavior of the errors is most clearly seen with the asteroids 2007 DN41 and 2012 DA14. This leads to a significant increase in the accuracy of the real motion approximation by the intermediate orbits constructed using the A1 and A2 algorithms (2-4 orders of magnitude in coordinates and 4-7 orders of magnitude in velocities higher) compared to the accuracy of the approximation by Keplerian orbits with decreasing the reference arc of the trajectory. Here, the higher is the efficiency of the algorithms A1 and A2, the smaller are the values of the topocentric distances, i.e., the greater are the perturbations caused by the Earth's gravitation. The advantage of Algorithm A2 over Algorithm A1 in accuracy extends approximately one order of magnitude. The minimal methodic errors of the position vector by using the A1 and A2 algorithms range from several meters in the case of the asteroid Apophis to several millimeters in the case of the asteroid 2012 DA14. Hence, the numerical examples analyzed in this work lead us to conclude that the proposed in [1, 2] methods for determination of an intermediate perturbed orbit from range and range rate measurements at three time points allow for significantly raising the accuracy of the calculation of the initial asteroid orbits in comparison with the algorithm based on the finding the unperturbed Keplerian orbit. The shorter is the orbital arc specified by the extreme time points, the greater is the advantage of the algorithms suggested over the algorithms of the traditional approach in the accuracy. The advantage of the algorithms suggested in the accuracy increases with raising the perturbations too, which is especially important for calculation of the initial trajectories of the space objects detected in the Earth's neighbourhood. The work was supported by the Ministry of Education and Science of the Russian Federation, project no. 2014/223(1567).

Characteristics pertaining to a stiffness cross-coupled Jeffcott model

NASA Technical Reports Server (NTRS)

Spanyer, K. L.

1985-01-01

Rotordynamic studies of complex systems utilizing multiple degree-of-freedom analysis have been performed to understand response, loads, and stability. In order to understand the fundamental nature of rotordynamic response, the Jeffcott rotor model has received wide attention. The purpose of this paper is to provide a generic rotordynamic analysis of a stiffness cross-coupled Jeffcott rotor model to illustrate characteristics of a second order stiffness-coupled linear system. The particular characteristics investigated were forced response, force vector diagrams, response orbits, and stability. Numerical results were achieved through a fourth order Runge-Kutta method for solving differential equations and the Routh Hurwitz stability criterion. The numerical results were verified to an exact mathematical solution for the steady state response.

Nonmagnetic impurity resonances as a signature of sign-reversal pairing in FeAs-based superconductors.

PubMed

Zhang, Degang

2009-10-30

The energy band structure of FeAs-based superconductors is fitted by a tight-binding model with two Fe ions per unit cell and two degenerate orbitals per Fe ion. Based on this, superconductivity with extended s-wave pairing symmetry of the form cosk(x)+cosk(y) is examined. The local density of states near an impurity is also investigated by using the T-matrix approach. For the nonmagnetic scattering potential, we found that there exist two major resonances inside the gap. The height of the resonance peaks depends on the strength of the impurity potential. These in-gap resonances are originated in the Andreev's bound states due to the quasiparticle scattering between the hole Fermi surfaces around Gamma point with positive order parameter and the electron Fermi surfaces around M point with negative order parameter.

Imaging domain walls between nematic quantum Hall phases on the surface of bismuth

NASA Astrophysics Data System (ADS)

Ding, Hao; Randeria, Mallika T.; Feldman, Benjamin E.; Ji, Huiwen; Cava, Robert J.; Yazdani, Ali

The sensitivity of nematic electronic phases to disorder results in short range ordering and the formation of domains. Local probes are required to investigate the character of these domains and the boundaries between them, which remain hidden in global measurements that average over microscopic configurations. In this talk, I will describe measurements performed with a scanning tunneling microscope to study local nematic order on the surface of bismuth at high magnetic field. By imaging individual anisotropic cyclotron orbit wavefunctions that are pinned to atomic-scale surface defects, we directly resolve local nematic behavior and study the evolution of nematic states across a domain wall. Through spectroscopic mapping, we explore how the broken-symmetry Landau levels disperse across the domain wall, the influence of exchange interactions at such a boundary, and the formation of one-dimensional edge states.

Increased Curie Temperature Induced by Orbital Ordering in La0.67Sr0.33MnO3/BaTiO3 Superlattices.

PubMed

Zhang, Fei; Wu, Biao; Zhou, Guowei; Quan, Zhi-Yong; Xu, Xiao-Hong

2018-01-17

Recent theoretical studies indicated that the Curie temperature of perovskite manganite thin films can be increased by more than an order of magnitude by applying appropriate interfacial strain to control orbital ordering. In this work, we demonstrate that the regular intercalation of BaTiO 3 layers between La 0.67 Sr 0.33 MnO 3 layers effectively enhances ferromagnetic order and increases the Curie temperature of La 0.67 Sr 0.33 MnO 3 /BaTiO 3 superlattices. The preferential orbital occupancy of e g (x 2 -y 2 ) in La 0.67 Sr 0.33 MnO 3 layers induced by the tensile strain of BaTiO 3 layers is identified by X-ray linear dichroism measurements. Our results reveal that controlling orbital ordering can effectively improve the Curie temperature of La 0.67 Sr 0.33 MnO 3 films and that in-plane orbital occupancy is beneficial to the double exchange ferromagnetic coupling of thin-film samples. These findings create new opportunities for the design and control of magnetism in artificial structures and pave the way to a variety of novel magnetoelectronic applications that operate far above room temperature.

Active Debris Removal of Multiple Priority Targets

NASA Astrophysics Data System (ADS)

Braun, Vitali; Flegel, Sven Kevin; Vörsmann, Peter; Wiedemann, Carsten; Gelhaus, Johannes; Moeckel, Marek; Kebschull, Christopher

2012-07-01

Today's space debris environment shows major concentrations of objects within distinct orbital regions for nearly all size regimes. The most critical region is found at orbital altitudes near 800 kilometers with high declinations. Within this region many satellites are operated in so called sun-synchronous orbits (SSO). Among those, there are Earth observation, communication and weather satellites. Due to the orbital geometry, head-on encounters with relative velocities of about 15 km/s are most probable and would thus result in highly energetic collisions, which are often referred to as catastrophic collisions, leading to the complete fragmentation of the participating objects. So called feedback collisions can then be triggered by the newly generated fragments, thus leading to a further population increase in the affected orbital region. This effect is known as the Kessler syndrome. Current studies show that catastrophic collisions are not a major problem today, but will become the main process for debris generation within the SSO region in the near future, even without any future launches. In order to avoid this effect, objects with a major impact on collisional cascading have to be actively removed from the critical region after their end of life. Not having the capability to perform an end-of-life maneuver in order to transfer to a graveyard orbit or to de-orbit, many satellites and rocket bodies would have to be de-orbited within a dedicated mission. In such a mission, a service satellite would perform a de-orbit maneuver, after having docked to a specific target. In this paper several systems, e.g. chemical and electrical engines are analysed with the main focus on removing multiple targets within one single mission. The service satellite has to undock from the previously de-orbited target in order to start the rendezvous and docking phase for a subsequent target. The targets are chosen from a previously defined priority list in order to enhance the mission efficiency. Total mission time and system mass shall enable the evaluation of the different concepts.

A hybrid quantum eraser scheme for characterization of free-space and fiber communication channels

NASA Astrophysics Data System (ADS)

Nape, Isaac; Kyeremah, Charlotte; Vallés, Adam; Rosales-Guzmán, Carmelo; Buah-Bassuah, Paul K.; Forbes, Andrew

2018-02-01

We demonstrate a simple projective measurement based on the quantum eraser concept that can be used to characterize the disturbances of any communication channel. Quantum erasers are commonly implemented as spatially separated path interferometric schemes. Here we exploit the advantages of redefining the which-path information in terms of spatial modes, replacing physical paths with abstract paths of orbital angular momentum (OAM). Remarkably, vector modes (natural modes of free-space and fiber) have a non-separable feature of spin-orbit coupled states, equivalent to the description of two independently marked paths. We explore the effects of fiber perturbations by probing a step-index optical fiber channel with a vector mode, relevant to high-order spatial mode encoding of information for ultra-fast fiber communications.

Propulsion and fluid management - Station keeping will eat energy on a new scale

NASA Technical Reports Server (NTRS)

Petrash, D. A.

1983-01-01

An attempt is made to identify technologies that could be brought to a state of minimal development risk in the near term, yet offer the potential for evolutionary growth consistent with future space station propulsion requirements. Prospective auxiliary propulsion propellants will be usable by other systems, thereby offering resupply benefits and a benign rather than corrosive or toxic handling environment. NASA programs are currently underway to develop the storage and supply methods for cryogenic liquids in orbit. The recovery of unused propellants from the Space Shuttle Orbiter and External Tank are being evaluated in order to define Shuttle modifications and performance penalties. Fluid management subsystem requirements and characteristics cannot, however, be fully defined until a firm mission scenario has been established and other space station subsystems are more clearly defined.

An Efficient Algorithm for Perturbed Orbit Integration Combining Analytical Continuation and Modified Chebyshev Picard Iteration

NASA Astrophysics Data System (ADS)

Elgohary, T.; Kim, D.; Turner, J.; Junkins, J.

2014-09-01

Several methods exist for integrating the motion in high order gravity fields. Some recent methods use an approximate starting orbit, and an efficient method is needed for generating warm starts that account for specific low order gravity approximations. By introducing two scalar Lagrange-like invariants and employing Leibniz product rule, the perturbed motion is integrated by a novel recursive formulation. The Lagrange-like invariants allow exact arbitrary order time derivatives. Restricting attention to the perturbations due to the zonal harmonics J2 through J6, we illustrate an idea. The recursively generated vector-valued time derivatives for the trajectory are used to develop a continuation series-based solution for propagating position and velocity. Numerical comparisons indicate performance improvements of ~ 70X over existing explicit Runge-Kutta methods while maintaining mm accuracy for the orbit predictions. The Modified Chebyshev Picard Iteration (MCPI) is an iterative path approximation method to solve nonlinear ordinary differential equations. The MCPI utilizes Picard iteration with orthogonal Chebyshev polynomial basis functions to recursively update the states. The key advantages of the MCPI are as follows: 1) Large segments of a trajectory can be approximated by evaluating the forcing function at multiple nodes along the current approximation during each iteration. 2) It can readily handle general gravity perturbations as well as non-conservative forces. 3) Parallel applications are possible. The Picard sequence converges to the solution over large time intervals when the forces are continuous and differentiable. According to the accuracy of the starting solutions, however, the MCPI may require significant number of iterations and function evaluations compared to other integrators. In this work, we provide an efficient methodology to establish good starting solutions from the continuation series method; this warm start improves the performance of the MCPI significantly and will likely be useful for other applications where efficiently computed approximate orbit solutions are needed.

THE INFLUENCE OF ORBITAL ECCENTRICITY ON TIDAL RADII OF STAR CLUSTERS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Webb, Jeremy J.; Harris, William E.; Sills, Alison

2013-02-20

We have performed N-body simulations of star clusters orbiting in a spherically symmetric smooth galactic potential. The model clusters cover a range of initial half-mass radii and orbital eccentricities in order to test the historical assumption that the tidal radius of a cluster is imposed at perigalacticon. The traditional assumption for globular clusters is that since the internal relaxation time is larger than its orbital period, the cluster is tidally stripped at perigalacticon. Instead, our simulations show that a cluster with an eccentric orbit does not need to fully relax in order to expand. After a perigalactic pass, a clustermore » recaptures previously unbound stars, and the tidal shock at perigalacticon has the effect of energizing inner region stars to larger orbits. Therefore, instead of the limiting radius being imposed at perigalacticon, it more nearly traces the instantaneous tidal radius of the cluster at any point in the orbit. We present a numerical correction factor to theoretical tidal radii calculated at perigalacticon which takes into consideration both the orbital eccentricity and current orbital phase of the cluster.« less

A simple second-order digital phase-locked loop.

NASA Technical Reports Server (NTRS)

Tegnelia, C. R.

1972-01-01

A simple second-order digital phase-locked loop has been designed for the Viking Orbiter 1975 command system. Excluding analog-to-digital conversion, implementation of the loop requires only an adder/subtractor, two registers, and a correctable counter with control logic. The loop considers only the polarity of phase error and corrects system clocks according to a filtered sequence of this polarity. The loop is insensitive to input gain variation, and therefore offers the advantage of stable performance over long life. Predictable performance is guaranteed by extreme reliability of acquisition, yet in the steady state the loop produces only a slight degradation with respect to analog loop performance.

Fragile magnetic order in the honeycomb lattice Iridate Na2IrO3 revealed by magnetic impurity doping

NASA Astrophysics Data System (ADS)

Mehlawat, Kavita; Sharma, G.; Singh, Yogesh

2015-10-01

We report the structure, magnetic, and thermal property measurements on single-crystalline and polycrystalline samples of the Ru-substituted honeycomb lattice iridate Na2Ir1 -xRuxO3 (x =0 ,0.05 ,0.1 ,0.15 ,0.2 ,0.3 ,0.5 ) . The evolution of magnetism in Na2Ir1 -xRuxO3 has been studied using dc and ac magnetic susceptibilities and heat-capacity measurements. The parent compound Na2IrO3 is a spin-orbit-driven Mott insulator with magnetic order of reduced moments below TN=15 K . In the Ru-substituted samples the antiferromagnetic long-range state is replaced by a spin-glass-like state even for the smallest substitution suggesting that the magnetic order in Na2IrO3 is extremely fragile. We argue that these behaviors indicate the importance of nearest-neighbor magnetic exchange in the parent Na2IrO3 . Additionally, all samples show insulating electrical transport.

Evidence of in-plane ferromagnetic order probed by planar Hall effect in the geometry-confined ruthenate S r4R u3O10

NASA Astrophysics Data System (ADS)

Liu, Yan; Yang, Jiyong; Wang, Weike; Du, Haifeng; Ning, Wei; Ling, Langsheng; Tong, Wei; Qu, Zhe; Cao, Gang; Zhang, Yuheng; Tian, Mingliang

2017-04-01

The magnetic structure in the strongly correlated ruthenate S r4R u3O10 has been debated for a long time and still remains elusive. Here, we perform a systematically planar Hall effect study on a single-crystalline S r4R u3O10 nanostripe with a thickness of less than 100 nm. Large sharp switching behavior is observed in the planar Hall resistance, unambiguously indicating a strong anisotropic in-plane ferromagnetic order in the nanostripe, which is in contrast to the bulk system. Temperature-dependent evolution of the in-plane magnetism reveals that the in-plane spin order transforms from a single-domain state below a Curie temperature TC into a multidomain state below a critical temperature TM, probably due to the inherent strong spin-orbit coupling driven reconfiguration of spins between the c axis and the a b plane.

Evolution of the Carter constant for inspirals into a black hole: Effect of the black hole quadrupole

DOE Office of Scientific and Technical Information (OSTI.GOV)

Flanagan, Eanna E.; Laboratory for Elementary Particle Physics, Cornell University, Ithaca, New York 14853; Hinderer, Tanja

2007-06-15

We analyze the effect of gravitational radiation reaction on generic orbits around a body with an axisymmetric mass quadrupole moment Q to linear order in Q, to the leading post-Newtonian order, and to linear order in the mass ratio. This system admits three constants of the motion in absence of radiation reaction: energy, angular momentum along the symmetry axis, and a third constant analogous to the Carter constant. We compute instantaneous and time-averaged rates of change of these three constants. For a point particle orbiting a black hole, Ryan has computed the leading order evolution of the orbit's Carter constant,more » which is linear in the spin. Our result, when combined with an interaction quadratic in the spin (the coupling of the black hole's spin to its own radiation reaction field), gives the next to leading order evolution. The effect of the quadrupole, like that of the linear spin term, is to circularize eccentric orbits and to drive the orbital plane towards antialignment with the symmetry axis. In addition we consider a system of two point masses where one body has a single mass multipole or current multipole of order l. To linear order in the mass ratio, to linear order in the multipole, and to the leading post-Newtonian order, we show that there does not exist an analog of the Carter constant for such a system (except for the cases of an l=1 current moment and an l=2 mass moment). Thus, the existence of the Carter constant in Kerr depends on interaction effects between the different multipoles. With mild additional assumptions, this result falsifies the conjecture that all vacuum, axisymmetric spacetimes possess a third constant of the motion for geodesic motion.« less

Mixing of MnPc electronic states at the MnPc/Au(110) interface

NASA Astrophysics Data System (ADS)

Gargiani, Pierluigi; Lisi, Simone; Avvisati, Giulia; Mondelli, Pierluigi; Fatale, Sara; Betti, Maria Grazia

2017-10-01

Manganese-phthalocyanines form assembled chains with a variety of ordered super-structures, flat lying along the Au(110) reconstructed channels. The chains first give rise to a ×5 symmetry reconstruction, while further deposition of MnPc leads to a ×7 periodicity at the completion of the first single layer. A net polarization with the formation of an interface dipole is mainly due to the molecular π-states located on the macrocycles pyrrole rings, while the central metal ion induces a reduction in the polarization, whose amount is related to the Mn-Au interaction. The adsorption-induced interface polarization is compared to other 3d-metal phthalocyanines, to unravel the role of the central metal atom configuration in the interaction process of the d-states. The MnPc adsorption on Au(110) induces the re-hybridization of the electronic states localized on the central metal atom, promoting a charge redistribution of the molecular orbitals of the MnPc molecules. The molecule-substrate interaction is controlled by a symmetry-determined mixing between the electronic states, involving also the molecular empty orbitals with d character hybridized with the nitrogen atoms of the pyrrole ring, as deduced by photoemission and X-ray absorption spectroscopy exploiting light polarization. The symmetry-determined mixing between the electronic states of the Mn metal center and of the Au substrate induces a density of states close to the Fermi level for the ×5 phase.

Strong Correlation and Topological States in Orbital-Active Dirac Materials

NASA Astrophysics Data System (ADS)

Xu, Shenglong; Wu, Congjun

Two dimensional Dirac materials, starting with graphene, have drawn tremendous research interests in the past decade. Instead of focusing on the pz orbital as in graphene, we go a step further and study its two orbitals counterpart, namely the px and py orbitals on a honeycomb lattice. The model applies to both optical lattices and several solid state systems including organic material, fluoridated tin film, BiX/SBX (X=H.F.CI.Br). In the band structure, besides the well known Dirac points in the graphene band structure, the orbital degrees of freedom give rise to flat bands as well as quadratic band touching points. These new features provide an even wider playground for searching exotic states of matter. With help of mean field theory and functional renormalization group (FRG) method, we explore the effects of interaction on the system and investigate the consequential interesting states such as ferromagnetism, Wigner crystallization, quantum anomalous Hall states and f-wave superconductivity.

Binary neutron star merger simulations with different initial orbital frequency and equation of state

NASA Astrophysics Data System (ADS)

Maione, F.; De Pietri, R.; Feo, A.; Löffler, F.

2016-09-01

We present results from three-dimensional general relativistic simulations of binary neutron star coalescences and mergers using public codes. We considered equal mass models where the baryon mass of the two neutron stars is 1.4{M}⊙ , described by four different equations of state (EOS) for the cold nuclear matter (APR4, SLy, H4, and MS1; all parametrized as piecewise polytropes). We started the simulations from four different initial interbinary distances (40,44.3,50, and 60 km), including up to the last 16 orbits before merger. That allows us to show the effects on the gravitational wave (GW) phase evolution, radiated energy and angular momentum due to: the use of different EOS, the orbital eccentricity present in the initial data and the initial separation (in the simulation) between the two stars. Our results show that eccentricity has a major role in the discrepancy between numerical and analytical waveforms until the very last few orbits, where ‘tidal’ effects and missing high-order post-Newtonian coefficients also play a significant role. We test different methods for extrapolating the GW signal extracted at finite radii to null infinity. We show that an effective procedure for integrating the Newman-Penrose {\\psi }4 signal to obtain the GW strain h is to apply a simple high-pass digital filter to h after a time domain integration, where only the two physical motivated integration constants are introduced. That should be preferred to the more common procedures of introducing additional integration constants, integrating in the frequency domain or filtering {\\psi }4 before integration.

Normal modes of synchronous rotation

NASA Astrophysics Data System (ADS)

Varadi, Ferenc; Musotto, Susanna; Moore, William; Schubert, Gerald

2005-07-01

The dynamics of synchronous rotation and physical librations are revisited in order to establish a conceptually simple and general theoretical framework applicable to a variety of problems. Our motivation comes from disagreements between the results of numerical simulations and those of previous theoretical studies, and also because different theoretical studies disagree on basic features of the dynamics. We approach the problem by decomposing the orientation matrix of the body into perfectly synchronous rotation and deviation from the equilibrium state. The normal modes of the linearized equations are computed in the case of a circular satellite orbit, yielding both the periods and the eigenspaces of three librations. Libration in longitude decouples from the other two, vertical modes. There is a fast vertical mode with a period very close to the average rotational period. It corresponds to tilting the body around a horizontal axis while retaining nearly principal-axis rotation. In the inertial frame, this mode appears as nutation and free precession. The other vertical mode, a slow one, is the free wobble. The effects of the nodal precession of the orbit are investigated from the point of view of Cassini states. We test our theory using numerical simulations of the full equations of the dynamics and discuss the disagreements among our study and previous ones. The numerical simulations also reveal that in the case of eccentric orbits large departures from principal-axis rotation are possible due to a resonance between free precession and wobble. We also revisit the history of the Moon's rotational state and show that it switched from one Cassini state to another when it was at 46.2 Earth radii. This number disagrees with the value 34.2 derived in a previous study.

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

PubMed

Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

2018-01-09

The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

Development of Precise Lunar Orbit Propagator and Lunar Polar Orbiter's Lifetime Analysis

NASA Astrophysics Data System (ADS)

Song, Young-Joo; Park, Sang-Young; Kim, Hae-Dong; Sim, Eun-Sup

2010-06-01

To prepare for a Korean lunar orbiter mission, a precise lunar orbit propagator; Yonsei precise lunar orbit propagator (YSPLOP) is developed. In the propagator, accelerations due to the Moon's non-spherical gravity, the point masses of the Earth, Moon, Sun, Mars, Jupiter and also, solar radiation pressures can be included. The developed propagator's performance is validated and propagation errors between YSPOLP and STK/Astrogator are found to have about maximum 4-m, in along-track direction during 30 days (Earth's time) of propagation. Also, it is found that the lifetime of a lunar polar orbiter is strongly affected by the different degrees and orders of the lunar gravity model, by a third body's gravitational attractions (especially the Earth), and by the different orbital inclinations. The reliable lifetime of circular lunar polar orbiter at about 100 km altitude is estimated to have about 160 days (Earth's time). However, to estimate the reasonable lifetime of circular lunar polar orbiter at about 100 km altitude, it is strongly recommended to consider at least 50 × 50 degrees and orders of the lunar gravity field. The results provided in this paper are expected to make further progress in the design fields of Korea's lunar orbiter missions.

Symmetry breaking in the planar configurations of disilicon tetrahalides: Pseudo-Jahn-Teller effect parameters, hardness and electronegativity.

PubMed

Kouchakzadeh, Ghazaleh; Nori-Shargh, Davood

2015-11-21

CCSD(T), MP2, LC-BLYP, LC-ωPBE and B3LYP methods with the Def2-TZVPP basis set and natural bond orbital (NBO) interpretations were performed to investigate the correlations between the Pseudo-Jahn-Teller Effect (PJTE) parameters [i.e. vibronic coupling constant values (F), energy gaps between reference states (Δ) and the primary force constant (K0)], structural and configurational properties, global hardness, global electronegativity, natural bond orders, stabilization energies associated with electron delocalizations and natural atomic charges of disilicon tetrafluoride (1), disilicon tetrachloride (2), disilicon tetrabromide (3) and disilicon tetraiodide (4). All levels of theory showed the trans-bent (C2h) configurations as the energy minimum structures of compounds 1-4, and the flap angles between the X2Si planes and the Si=Si bonds in the distorted (C2h) configurations decrease from compound 1 to compound 4. The negative curvatures of the ground state electronic configurations and the positive curvatures of the excited states of the adiabatic potential energy surfaces (APESs) which resulted from the mixing of the ground Ag and excited B2g states are due to the PJTE (i.e. PJT(Ag + B2g) ⊗ b2g problem). Contrary to the usual expectation, with the decrease of the energy gaps between reference states (Δ), the PJTE stabilization energy, E(PJT), decreases from compound 1 to compound 4. The canonical molecular orbital (CMO) analysis revealed that the contributions of the ψ(HOMO)(b3u) and ψL(UMO)(b1u) molecular orbitals in the vibronic coupling constant (F) decrease from compound 1 to compound 4. This fact clearly justifies the decrease of the vibronic coupling constant (F) and the primary force constant (the force constant without the PJTE) values on going from compound 1 to compound 4, leading to the decrease of the negative curvatures of the ground state electronic configuration curves of their corresponding APESs. The results obtained showed that the stabilization energies associated with the mixing of the distorted donor π(Si-Si)(b(u)) bonding and acceptor σ(Si-Si)*(b(u)) antibonding orbitals along the b2g bending distortions decrease from compound 1 to compound 4. This fact reasonably explains the increase of the Si-Si natural bond orders (nbo) on going from compound 1 to compound 4. With the increase of the Si-Si natural bond orders, the corresponding E(PJT) decreases from compound 1 to compound 4. Importantly, the variations of the global hardness (η) differences (Δ[η(C2h) - η(D2h)]) do not correlate with the trend observed for their corresponding total energy differences, justifying that the configurational properties of compounds 1-4 do not obey the maximum hardness principle. Interestingly, the trans-bent (C2h) configurations of compounds 1-4 are more electronegative than their corresponding planar (D2h) forms and the variations of their global electronegativity (χ) differences (Δ[χ(C2h) - χ(D2h)]) succeed in accounting for the decrease of the E(PJT) stabilization energies for the D2h → C2h conversion processes on going from compound 1 to compound 4.

Analysis of shadowing effects on spacecraft power systems

NASA Technical Reports Server (NTRS)

Fincannon, H. J.

1995-01-01

This paper describes the Orbiting Spacecraft Shadowing Analysis (OSSA) computer program that was developed at NASA Lewis Research Center in order to assess the shadowing effects on various power systems. The algorithms, inputs and outputs are discussed. Examples of typical shadowing analyses that have been performed for the International Space Station Freedom, International Space Station Alpha and the joint United States/Russian Mir Solar Dynamic Flight Experiment Project are covered. Effects of shadowing on power systems are demonstrated.

Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

NASA Astrophysics Data System (ADS)

Langhoff, P. W.; Winstead, C. L.

Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

Spin-orbit coupling control of anisotropy, ground state and frustration in 5d 2Sr 2MgOsO 6

DOE PAGES

Morrow, Ryan; Taylor, Alice E.; Singh, D. J.; ...

2016-08-30

The influence of spin-orbit coupling (SOC) on the physical properties of the 5d 2 system Sr 2MgOsO 6 is probed via a combination of magnetometry, specific heat measurements, elastic and inelastic neutron scattering, and density functional theory calculations. Although a significant degree of frustration is expected, we find that Sr 2MgOsO 6 orders in a type I antiferromagnetic structure at the remarkably high temperature of 108 K. The measurements presented allow for the first accurate quantification of the size of the magnetic moment in a 5d 2 system of 0.60(2) μ B a significantly reduced moment from the expected valuemore » for such a system. Furthermore, significant anisotropy is identified via a spin excitation gap, and we confirm by first principles calculations that SOC not only provides the magnetocrystalline anisotropy, but also plays a crucial role in determining both the ground state magnetic order and the moment size in this compound. In conclusion, through comparison to Sr 2ScOsO 6, it is demonstrated that SOC-induced anisotropy has the ability to relieve frustration in 5d 2 systems relative to their 5d 3 counterparts, providing an explanation of the high TN found in Sr 2MgOsO 6.« less

State Transition Matrix for Perturbed Orbital Motion Using Modified Chebyshev Picard Iteration

NASA Astrophysics Data System (ADS)

Read, Julie L.; Younes, Ahmad Bani; Macomber, Brent; Turner, James; Junkins, John L.

2015-06-01

The Modified Chebyshev Picard Iteration (MCPI) method has recently proven to be highly efficient for a given accuracy compared to several commonly adopted numerical integration methods, as a means to solve for perturbed orbital motion. This method utilizes Picard iteration, which generates a sequence of path approximations, and Chebyshev Polynomials, which are orthogonal and also enable both efficient and accurate function approximation. The nodes consistent with discrete Chebyshev orthogonality are generated using cosine sampling; this strategy also reduces the Runge effect and as a consequence of orthogonality, there is no matrix inversion required to find the basis function coefficients. The MCPI algorithms considered herein are parallel-structured so that they are immediately well-suited for massively parallel implementation with additional speedup. MCPI has a wide range of applications beyond ephemeris propagation, including the propagation of the State Transition Matrix (STM) for perturbed two-body motion. A solution is achieved for a spherical harmonic series representation of earth gravity (EGM2008), although the methodology is suitable for application to any gravity model. Included in this representation the normalized, Associated Legendre Functions are given and verified numerically. Modifications of the classical algorithm techniques, such as rewriting the STM equations in a second-order cascade formulation, gives rise to additional speedup. Timing results for the baseline formulation and this second-order formulation are given.

Spin-orbit coupling control of anisotropy, ground state and frustration in 5d2 Sr2MgOsO6

PubMed Central

Morrow, Ryan; Taylor, Alice E.; Singh, D. J.; Xiong, Jie; Rodan, Steven; Wolter, A. U. B.; Wurmehl, Sabine; Büchner, Bernd; Stone, M. B.; Kolesnikov, A. I.; Aczel, Adam A.; Christianson, A. D.; Woodward, Patrick M.

2016-01-01

The influence of spin-orbit coupling (SOC) on the physical properties of the 5d2 system Sr2MgOsO6 is probed via a combination of magnetometry, specific heat measurements, elastic and inelastic neutron scattering, and density functional theory calculations. Although a significant degree of frustration is expected, we find that Sr2MgOsO6 orders in a type I antiferromagnetic structure at the remarkably high temperature of 108 K. The measurements presented allow for the first accurate quantification of the size of the magnetic moment in a 5d2 system of 0.60(2) μB –a significantly reduced moment from the expected value for such a system. Furthermore, significant anisotropy is identified via a spin excitation gap, and we confirm by first principles calculations that SOC not only provides the magnetocrystalline anisotropy, but also plays a crucial role in determining both the ground state magnetic order and the size of the local moment in this compound. Through comparison to Sr2ScOsO6, it is demonstrated that SOC-induced anisotropy has the ability to relieve frustration in 5d2 systems relative to their 5d3 counterparts, providing an explanation of the high TN found in Sr2MgOsO6. PMID:27571715

Spin-orbit coupling control of anisotropy, ground state and frustration in 5d(2) Sr2MgOsO6.

PubMed

Morrow, Ryan; Taylor, Alice E; Singh, D J; Xiong, Jie; Rodan, Steven; Wolter, A U B; Wurmehl, Sabine; Büchner, Bernd; Stone, M B; Kolesnikov, A I; Aczel, Adam A; Christianson, A D; Woodward, Patrick M

2016-08-30

The influence of spin-orbit coupling (SOC) on the physical properties of the 5d(2) system Sr2MgOsO6 is probed via a combination of magnetometry, specific heat measurements, elastic and inelastic neutron scattering, and density functional theory calculations. Although a significant degree of frustration is expected, we find that Sr2MgOsO6 orders in a type I antiferromagnetic structure at the remarkably high temperature of 108 K. The measurements presented allow for the first accurate quantification of the size of the magnetic moment in a 5d(2) system of 0.60(2) μB -a significantly reduced moment from the expected value for such a system. Furthermore, significant anisotropy is identified via a spin excitation gap, and we confirm by first principles calculations that SOC not only provides the magnetocrystalline anisotropy, but also plays a crucial role in determining both the ground state magnetic order and the size of the local moment in this compound. Through comparison to Sr2ScOsO6, it is demonstrated that SOC-induced anisotropy has the ability to relieve frustration in 5d(2) systems relative to their 5d(3) counterparts, providing an explanation of the high TN found in Sr2MgOsO6.

Spin-valley locking in the normal state of a transition-metal dichalcogenide superconductor.

PubMed

Bawden, L; Cooil, S P; Mazzola, F; Riley, J M; Collins-McIntyre, L J; Sunko, V; Hunvik, K W B; Leandersson, M; Polley, C M; Balasubramanian, T; Kim, T K; Hoesch, M; Wells, J W; Balakrishnan, G; Bahramy, M S; King, P D C

2016-05-23

Metallic transition-metal dichalcogenides (TMDCs) are benchmark systems for studying and controlling intertwined electronic orders in solids, with superconductivity developing from a charge-density wave state. The interplay between such phases is thought to play a critical role in the unconventional superconductivity of cuprates, Fe-based and heavy-fermion systems, yet even for the more moderately-correlated TMDCs, their nature and origins have proved controversial. Here, we study a prototypical example, 2H-NbSe2, by spin- and angle-resolved photoemission and first-principles theory. We find that the normal state, from which its hallmark collective phases emerge, is characterized by quasiparticles whose spin is locked to their valley pseudospin. This results from a combination of strong spin-orbit interactions and local inversion symmetry breaking, while interlayer coupling further drives a rich three-dimensional momentum dependence of the underlying Fermi-surface spin texture. These findings necessitate a re-investigation of the nature of charge order and superconducting pairing in NbSe2 and related TMDCs.

Genetic design of enhanced valley splitting towards a spin qubit in silicon

PubMed Central

Zhang, Lijun; Luo, Jun-Wei; Saraiva, Andre; Koiller, Belita; Zunger, Alex

2013-01-01

The long spin coherence time and microelectronics compatibility of Si makes it an attractive material for realizing solid-state qubits. Unfortunately, the orbital (valley) degeneracy of the conduction band of bulk Si makes it difficult to isolate individual two-level spin-1/2 states, limiting their development. This degeneracy is lifted within Si quantum wells clad between Ge-Si alloy barrier layers, but the magnitude of the valley splittings achieved so far is small—of the order of 1 meV or less—degrading the fidelity of information stored within such a qubit. Here we combine an atomistic pseudopotential theory with a genetic search algorithm to optimize the structure of layered-Ge/Si-clad Si quantum wells to improve this splitting. We identify an optimal sequence of multiple Ge/Si barrier layers that more effectively isolates the electron ground state of a Si quantum well and increases the valley splitting by an order of magnitude, to ∼9 meV. PMID:24013452

Theory of Multifarious Quantum Phases and Large Anomalous Hall Effect in Pyrochlore Iridate Thin Films

PubMed Central

Hwang, Kyusung; Kim, Yong Baek

2016-01-01

We theoretically investigate emergent quantum phases in the thin film geometries of the pyrochore iridates, where a number of exotic quantum ground states are proposed to occur in bulk materials as a result of the interplay between electron correlation and strong spin-orbit coupling. The fate of these bulk phases as well as novel quantum states that may arise only in the thin film platforms, are studied via a theoretical model that allows layer-dependent magnetic structures. It is found that the magnetic order develop in inhomogeneous fashions in the thin film geometries. This leads to a variety of magnetic metal phases with modulated magnetic ordering patterns across different layers. Both the bulk and boundary electronic states in these phases conspire to promote unusual electronic properties. In particular, such phases are akin to the Weyl semimetal phase in the bulk system and they would exhibit an unusually large anomalous Hall effect. PMID:27418293

From Order to Chaos in Earth Satellite Orbits

NASA Astrophysics Data System (ADS)

Gkolias, Ioannis; Daquin, Jérôme; Gachet, Fabien; Rosengren, Aaron J.

2016-11-01

We consider Earth satellite orbits in the range of semimajor axes where the perturbing effects of Earth’s oblateness and lunisolar gravity are of comparable order. This range covers the medium-Earth orbits (MEO) of the Global Navigation Satellite Systems and the geosynchronous orbits (GEO) of the communication satellites. We recall a secular and quadrupolar model, based on the Milankovitch vector formulation of perturbation theory, which governs the long-term orbital evolution subject to the predominant gravitational interactions. We study the global dynamics of this two-and-a-half degrees-of-freedom Hamiltonian system by means of the fast Lyapunov indicator (FLI), used in a statistical sense. Specifically, we characterize the degree of chaoticity of the action space using angle-averaged normalized FLI maps, thereby overcoming the angle dependencies of the conventional stability maps. Emphasis is placed upon the phase-space structures near secular resonances, which are of primary importance to the space debris community. We confirm and quantify the transition from order to chaos in MEO, stemming from the critical inclinations and find that highly inclined GEO orbits are particularly unstable. Despite their reputed normality, Earth satellite orbits can possess an extraordinarily rich spectrum of dynamical behaviors and, from a mathematical perspective, have all the complications that make them very interesting candidates for testing the modern tools of chaos theory.

Designing Quantum Spin-Orbital Liquids in Artificial Mott Insulators

DOE PAGES

Dou, Xu; Kotov, Valeri N.; Uchoa, Bruno

2016-08-24

Quantum spin-orbital liquids are elusive strongly correlated states of matter that emerge from quantum frustration between spin and orbital degrees of freedom. A promising route towards the observation of those states is the creation of artificial Mott insulators where antiferromagnetic correlations between spins and orbitals can be designed. We show that Coulomb impurity lattices on the surface of gapped honeycomb substrates, such as graphene on SiC, can be used to simulate SU(4) symmetric spin-orbital lattice models. We exploit the property that massive Dirac fermions form mid-gap bound states with spin and valley degeneracies in the vicinity of a Coulomb impurity.more » Due to electronic repulsion, the antiferromagnetic correlations of the impurity lattice are driven by a super-exchange interaction with SU(4) symmetry, which emerges from the bound states degeneracy at quarter filling. We propose that quantum spin-orbital liquids can be engineered in artificially designed solid-state systems at vastly higher temperatures than achievable in optical lattices with cold atoms. Lastly, we discuss the experimental setup and possible scenarios for candidate quantum spin-liquids in Coulomb impurity lattices of various geometries.« less

Singlet Orbital Ordering in Bilayer Sr_{3}Cr_{2}O_{7}.

PubMed

Jeanneau, Justin; Toulemonde, Pierre; Remenyi, Gyorgy; Sulpice, André; Colin, Claire; Nassif, Vivian; Suard, Emmanuelle; Salas Colera, Eduardo; Castro, Germán R; Gay, Frederic; Urdaniz, Corina; Weht, Ruben; Fevrier, Clement; Ralko, Arnaud; Lacroix, Claudine; Aligia, Armando A; Núñez-Regueiro, Manuel

2017-05-19

We perform an extensive study of Sr_{3}Cr_{2}O_{7}, the n=2 member of the Ruddlesden-Popper Sr_{n+1}Cr_{n}O_{3n+1} system. An antiferromagnetic ordering is clearly visible in the magnetization and the specific heat, which yields a huge transition entropy, Rln(6). By neutron diffraction as a function of temperature we have determined the antiferromagnetic structure that coincides with the one obtained from density functional theory calculations. It is accompanied by anomalous asymmetric distortions of the CrO_{6} octahedra. Strong coupling and Lanczos calculations on a derived Kugel-Khomskii Hamiltonian yield a simultaneous orbital and moment ordering. Our results favor an exotic ordered phase of orbital singlets not originated by frustration.

Bicollinear antiferromagnetic order, monoclinic distortion, and reversed resistivity anisotropy in FeTe as a result of spin-lattice coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bishop, Christopher B.; Moreo, Adriana; Dagotto, Elbio

2016-09-08

The bicollinear antiferromagnetic order experimentally observed in FeTe is shown to be stabilized by the coupling g ~ 12 between monoclinic lattice distortions and the spin-nematic order parameter with B 2g symmetry, within a three-orbital spin-fermion model studied with Monte Carlo techniques. A finite but small value of g ~ 12 is required, with a concomitant lattice distortion compatible with experiments, and a tetragonal-monoclinic transition strongly first order. Remarkably, the bicollinear state found here displays a planar resistivity with the reversed puzzling anisotropy discovered in transport experiments. Orthorhombic distortions are also incorporated, and phase diagrams interpolating between pnictides and chalcogenidesmore » are presented. Here, we conclude that the spin-lattice coupling we introduce is sufficient to explain the challenging properties of FeTe.« less

Scanning-tunneling-microscopy-active empty states on the (benzene + CO)/Rh(111) surface investigated by inverse photoemission

NASA Astrophysics Data System (ADS)

Netzer, Falko P.; Frank, Karl-Heinz

1989-09-01

The unoccupied electronic states of the benzene + CO coadsorption system on Rh(111) have been investigated by inverse photoemission spectroscopy. The benzene and CO derived lowest unoccupied molecular orbitals (e2u and b2g for benzene and 2π* for CO) have been identified in the region 2.3-6.5 eV above the Fermi level. For the ordered (3×3) benzene + CO surface indications of enhanced density of states (DOS) within 0.5 eV of the Fermi level are found. This enhancement of the DOS may be associated with hybridized metal-benzene states, which have been invoked to be involved in the imaging process of the molecular entities in a recent scanning-tunneling-microscopy investigation of this system.

Evolution of magnetic and orbital properties in the magnetically diluted A -site spinel Cu1 -xZnxRh2O4

NASA Astrophysics Data System (ADS)

Zakrzewski, A. V.; Gangopadhyay, S.; MacDougall, G. J.; Aczel, A. A.; Calder, S.; Williams, T. J.

2018-06-01

In frustrated spinel antiferromagnets, dilution with nonmagnetic ions can be a powerful strategy for probing unconventional spin states or uncovering interesting phenomena. Here, we present x-ray, neutron scattering, and thermodynamic studies of the effects of magnetic dilution of the tetragonally distorted A -site spinel antiferromagnet, CuRh2O4 , with nonmagnetic Zn2 + ions. Our data confirm the helical spin order recently identified at low temperatures in this material, and further demonstrate a systematic suppression of the associated Néel temperature with increasing site dilution towards a continuous transition with critical doping of xspin˜0.44 . Interestingly, this critical doping is demonstrably distinct from a second structural critical point at xJ T˜0.6 , which is consistent with the suppression of orbital order on the A site through a classical percolative mechanism. This anomalously low value for xspin is confirmed via multiple measurements, and is inconsistent with predictions of classical percolation theory, suggesting that the spin transition in this material is driven by an enhancement of preexisting spin fluctuations with weak dilution.

Spectroscopic investigation on the efficient organic nonlinear crystals of pure and diethanolamine added DAST.

PubMed

Karthikeyan, C; Haja Hameed, A S; Sagaya Agnes Nisha, J; Ravi, G

2013-11-01

4-N,N'-dimethylamino-N-methyl-4-stilbazolium toyslate (DAST) and diethanolamine (DEA) added DAST crystals are grown by slow cooling method. The corresponding powder samples are examined by characterization studies such as XRD, FT-IR, FT-Raman, UV-Vis-NIR and photoluminescence studies. From the powder X-ray diffraction, their lattice parameter values are found out. Since the vibrational spectra of the molecules are considerably contributed to their linear and nonlinear optical effects, Infrared and Raman spectroscopic studies are carried out for the samples. The UV-Vis-NIR absorption spectra of the samples are used to find the nature of transitions occurred in the samples. Using the density functional theory, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses are done in order to explain the transition and density of states (DOS). The first order hyperpolarizability is calculated by HF and B3LYP/6-311 G(d,p) basis sets for the DAST molecule. From the photoluminescence (PL) spectral studies, the strong excitation emissions are observed. Copyright © 2013 Elsevier B.V. All rights reserved.

Superconductivity pairing mechanism from cobalt impurity doping in FeSe: Spin (s±) or orbital (s++) fluctuation

NASA Astrophysics Data System (ADS)

Urata, T.; Tanabe, Y.; Huynh, K. K.; Yamakawa, Y.; Kontani, H.; Tanigaki, K.

2016-01-01

In high-superconducting transition temperature (Tc) iron-based superconductors, interband sign reversal (s±) and sign preserving (s++) s -wave superconducting states have been primarily discussed as the plausible superconducting mechanism. We study Co impurity scattering effects on the superconductivity in order to achieve an important clue on the pairing mechanism using single-crystal Fe1 -xCoxSe and depict a phase diagram of a FeSe system. Both superconductivity and structural transition/orbital order are suppressed by the Co replacement on the Fe sites and disappear above x = 0.036. These correlated suppressions represent a common background physics behind these physical phenomena in the multiband Fermi surfaces of FeSe. By comparing experimental data and theories so far proposed, the suppression of Tc against the residual resistivity is shown to be much weaker than that predicted in the case of general sign reversal and full gap s± models. The origin of the superconducting paring in FeSe is discussed in terms of its multiband electronic structure.

Excited State Studies of Polyacenes Using the All-Order Constricted Variational Density Functional Theory with Orbital Relaxation.

PubMed

Senn, Florian; Krykunov, Mykhaylo

2015-10-22

For the polyacenes series from naphthalene to hexacene, we present the vertical singlet excitation energies 1 (1)La and 1 (1)Lb, as well as the first triplet excitation energies obtained by the all-order constricted variational density functional theory with orbital relaxation (R-CV(∞)-DFT). R-CV(∞)-DFT is a further development of variational density functional theory (CV(∞)-DFT), which has already been successfully applied for the calculation of the vertical singlet excitation energies (1)La and (1)Lb for polyacenes,15 and we show that one obtains consistent excitation energies using the local density approximation as a functional for singlet as well as for triplet excitations when going beyond the linear response theory. Furthermore, we apply self-consistent field density functional theory (ΔSCF-DFT) and compare the obtained excitation energies for the first triplet excitations T1, where, due to the character of the transition, ΔSCF-DFT and R-CV(∞)-DFT become numerically equivalent, and for the singlet excitations 1 (1)La and 1 (1)Lb, where the two methods differ.

Regional positioning using a low Earth orbit satellite constellation

NASA Astrophysics Data System (ADS)

Shtark, Tomer; Gurfil, Pini

2018-02-01

Global and regional satellite navigation systems are constellations orbiting the Earth and transmitting radio signals for determining position and velocity of users around the globe. The state-of-the-art navigation satellite systems are located in medium Earth orbits and geosynchronous Earth orbits and are characterized by high launching, building and maintenance costs. For applications that require only regional coverage, the continuous and global coverage that existing systems provide may be unnecessary. Thus, a nano-satellites-based regional navigation satellite system in Low Earth Orbit (LEO), with significantly reduced launching, building and maintenance costs, can be considered. Thus, this paper is aimed at developing a LEO constellation optimization and design method, using genetic algorithms and gradient-based optimization. The preliminary results of this study include 268 LEO constellations, aimed at regional navigation in an approximately 1000 km × 1000 km area centered at the geographic coordinates [30, 30] degrees. The constellations performance is examined using simulations, and the figures of merit include total coverage time, revisit time, and geometric dilution of precision (GDOP) percentiles. The GDOP is a quantity that determines the positioning solution accuracy and solely depends on the spatial geometry of the satellites. Whereas the optimization method takes into account only the Earth's second zonal harmonic coefficient, the simulations include the Earth's gravitational field with zonal and tesseral harmonics up to degree 10 and order 10, Solar radiation pressure, drag, and the lunisolar gravitational perturbation.

The Threatening Magnetic and Plasma Environment of the TRAPPIST-1 Planets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garraffo, Cecilia; Drake, Jeremy J.; Cohen, Ofer

2017-07-10

Recently, four additional Earth-mass planets were discovered orbiting the nearby ultracool M8 dwarf, TRAPPIST-1, making a remarkable total of seven planets with equilibrium temperatures compatible with the presence of liquid water on their surface. Temperate terrestrial planets around an M-dwarf orbit close to their parent star, rendering their atmospheres vulnerable to erosion by the stellar wind and energetic electromagnetic and particle radiation. Here, we use state-of-the-art 3D magnetohydrodynamic models to simulate the wind around TRAPPIST-1 and study the conditions at each planetary orbit. All planets experience a stellar wind pressure between 10{sup 3} and 10{sup 5} times the solar windmore » pressure on Earth. All orbits pass through wind pressure changes of an order of magnitude and most planets spend a large fraction of their orbital period in the sub-Alfvénic regime. For plausible planetary magnetic field strengths, all magnetospheres are greatly compressed and undergo much more dynamic change than that of the Earth. The planetary magnetic fields connect with the stellar radial field over much of the planetary surface, allowing the direct flow of stellar wind particles onto the planetary atmosphere. These conditions could result in strong atmospheric stripping and evaporation and should be taken into account for any realistic assessment of the evolution and habitability of the TRAPPIST-1 planets.« less

Simulated orbits of heavy planetary ions at Mars for different IMF configurations

NASA Astrophysics Data System (ADS)

Curry, Shannon; Luhmann, Janet; Livi, Roberto; Hara, Takuya; Dong, Chuanfei; Ma, Yingjuan; McFadden, James; Bougher, Stephen

2014-11-01

We present simulated detections of O+, O2+ and CO2+ ions at Mars along a virtual orbit in the Mars space environment. Planetary pick-up ions are formed through the direct interaction of the solar wind with the neutral upper atmosphere, causing the newly created ions to be picked up and accelerated by the background convective electric field. Because previous missions such as Mars Global Surveyor (MGS) and Mars Express (MEX) have not been able to measure the interplanetary magnetic field (IMF) components simultaneously with plasma measurements, the response of heavy planetary pick-up ions to changes in the IMF has not been well characterized. Using a steady-state multi-species MHD model to provide the background electric and magnetic fields, the Mars Test Particle (MTP) simulation can trace each of these particles along field lines in near-Mars space and construct virtual ion detections from a spacecraft orbit. Specifically, we will present energy-time spectrograms and velocity space distributions (VSDs) for a selection of orbits during different IMF configurations and solar cycle conditions. These simulated orbits have broader implications for how to measure ion escape. Using individual particle traces, the origin and trajectories of different ion populations can be analyzed in order to assess how and where they contribute to the total atmospheric escape rate, which is a major objective of the upcoming MAVEN mission.

Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M =Al ,Ga ,In )

NASA Astrophysics Data System (ADS)

Sabino, Fernando P.; Besse, Rafael; Oliveira, Luiz Nunes; Wei, Su-Huai; Da Silva, Juarez L. F.

2015-11-01

Good transparent conducting oxides (TCOs), such as In2O3 :Sn (ITO), usually combine large optical band gaps, essential for high transparency, with relatively small fundamental band gaps due to low conduction-band minima, which favor n -type doping and enhance the electrical conductivity. It has been understood that the optical band gaps are wider than the fundamental band gaps because optical transitions between the band-edge states are forbidden. The mechanism blocking such transitions, which can play a crucial role in the designing of alternative TCOs, nonetheless remains obscure. Here, based on first-principles density functional theory calculations and symmetry analysis of three oxides, M2O3 (M =Al ,Ga ,In ), we identify the physical origin of the gap disparities. Three conditions are necessary: (1) the crystal structure must have global inversion symmetry; (2) in order to belong to the Ag or A1 g irreducible representations, the states at the conduction-band minimum must have cation and oxygen s character; (3) in order to have g parity, the oxygen p orbitals constituting the states near the valence-band maximum must be strongly coupled to the cation d orbitals. Under these conditions, optical excitations across the fundamental gap will be forbidden. The three criteria explain the trends in the M2O3 (M =Al,Ga,In) sequence, in particular, explaining why In2O3 in the bixbyite structure yields the highest figure of merit. Our study provides guidelines expected to be instrumental in the search for new TCO materials.

Novel Detection of Optical Orbital Angular Momentum

DTIC Science & Technology

2014-11-16

spin-orbit coupling at single- photon entanglement and quantum transfer as well as their combinations. Some studies exist on hybrid entanglement . 3.1... Entanglement of the orbital angular momentum states of photons ,” Nature, 412, 313-316 (2001). [9]. D. J. Sanchez and D. W. Oesch, “Orbital angular... photon with no change in its OAM states among traveling inside the atmosphere. Both studies assume only a phase distortion causes by the atmospheric

Emergence of fully gapped s++-wave and nodal d-wave states mediated by orbital and spin fluctuations in a ten-orbital model of KFe2Se2

NASA Astrophysics Data System (ADS)

Saito, Tetsuro; Onari, Seiichiro; Kontani, Hiroshi

2011-04-01

We study the superconducting state in recently discovered high-Tc superconductor KxFe2Se2 based on the ten-orbital Hubbard-Holstein model without hole pockets. When the Coulomb interaction is large, a spin-fluctuation-mediated d-wave state appears due to the nesting between electron pockets. Interestingly, the symmetry of the body-centered tetragonal structure in KxFe2Se2 requires the existence of nodes in the d-wave gap, although a fully gapped d-wave state is realized in the case of a simple tetragonal structure. In the presence of moderate electron-phonon interaction due to Fe-ion optical modes, however, orbital fluctuations give rise to the fully gapped s++-wave state without sign reversal. Therefore, both superconducting states are distinguishable by careful measurements of the gap structure or the impurity effect on Tc.

Electronic spectrum of the UO and UO(+) molecules.

PubMed

Tyagi, Rajni; Zhang, Zhiyong; Pitzer, Russell M

2014-12-18

Electronic theory calculations are applied to the study of the UO molecule and the UO(+) ion. Relativistic effective core potentials are used along with the accompanying valence spin-orbit operators. Polarized double-ς and triple-ς basis sets are used. Molecular orbitals are obtained from state-averaged multiconfiguration self-consistent field calculations and then used in multireference spin-orbit configuration interaction calculations with a number of millions of terms. The ground state of UO has open shells of 5f(3)7s(1), angular momentum Ω = 4, and a spin-orbit-induced avoided crossing near the equilibrium internuclear distance. Many UO excited states are studied with rotational constants, intensities, and experimental comparisons. The ground state of UO(+) is of 5f(3) nature with Ω = 9/2. Many UO(+) excited states are also studied. The open-shell nature of both UO and UO(+) leads to many low-lying excited states.

The low-lying electronic states of pentacene and their roles in singlet fission.

PubMed

Zeng, Tao; Hoffmann, Roald; Ananth, Nandini

2014-04-16

We present a detailed study of pentacene monomer and dimer that serves to reconcile extant views of its singlet fission. We obtain the correct ordering of singlet excited-state energy levels in a pentacene molecule (E (S1) < E (D)) from multireference calculations with an appropriate active orbital space and dynamical correlation being incorporated. In order to understand the mechanism of singlet fission in pentacene, we use a well-developed diabatization scheme to characterize the six low-lying singlet states of a pentacene dimer that approximates the unit cell structure of crystalline pentacene. The local, single-excitonic diabats are not directly coupled with the important multiexcitonic state but rather mix through their mutual couplings with one of the charge-transfer configurations. We analyze the mixing of diabats as a function of monomer separation and pentacene rotation. By defining an oscillator strength measure of the coherent population of the multiexcitonic diabat, essential to singlet fission, we find this population can, in principle, be increased by small compression along a specific crystal direction.

Restoring the Pauli principle in the random phase approximation ground state

NASA Astrophysics Data System (ADS)

Kosov, D. S.

2017-12-01

Random phase approximation ground state contains electronic configurations where two (and more) identical electrons can occupy the same molecular spin-orbital violating the Pauli exclusion principle. This overcounting of electronic configurations happens due to quasiboson approximation in the treatment of electron-hole pair operators. We describe the method to restore the Pauli principle in the RPA wavefunction. The proposed theory is illustrated by the calculations of molecular dipole moments and electronic kinetic energies. The Hartree-Fock based RPA, which is corrected for the Pauli principle, gives the results of comparable accuracy with Møller-Plesset second order perturbation theory and coupled-cluster singles and doubles method.

Orbital-ordering-driven multiferroicity and magnetoelectric coupling in GeV₄S₈.

PubMed

Singh, Kiran; Simon, Charles; Cannuccia, Elena; Lepetit, Marie-Bernadette; Corraze, Benoit; Janod, Etienne; Cario, Laurent

2014-09-26

We report here the discovery of multiferroicity and large magnetoelectric coupling in the type I orbital order system GeV₄S₈. Our study demonstrates that this clustered compound displays a para-ferroelectric transition at 32 K. This transition originates from an orbital ordering which reorganizes the charge within the transition metal clusters. Below the antiferromagnetic transition at 17 K, the application of a magnetic field significantly affects the ferroelectric polarization, revealing thus a large magnetoelectric coupling. Our study suggests that the application of a magnetic field induces a metamagnetic transition which significantly affects the ferroelectric polarization thanks to an exchange striction phenomenon.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

PubMed

Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

2018-06-27

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

NASA Astrophysics Data System (ADS)

Papior, Nick R.; Calogero, Gaetano; Brandbyge, Mads

2018-06-01

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C60). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Photoelectron Diffraction from Valence States of Oriented Molecules

NASA Astrophysics Data System (ADS)

Krüger, Peter

2018-06-01

The angular distribution of photoelectrons emitted from valence states of oriented molecules is investigated. The principles underlying the angular pattern formation are explained in terms of photoelectron wave interference, caused by initial state delocalization and final state photoelectron scattering. Computational approaches to photoelectron spectroscopy from molecules are briefly reviewed. Here a combination of molecular orbital calculations for the initial state and multiple scattering theory for the photoelectron final state is used and applied to the 3σ and 4σ orbitals of nitrogen and the highest occupied molecular orbital of pentacene. Appreciable perpendicular emission and circular dichroism in angular distributions is found, two effects that cannot be described by the popular plane wave approximation to the photoelectron final state.

Space Shuttle orbiter modifications to support Space Station Freedom

NASA Technical Reports Server (NTRS)

Segert, Randall; Lichtenfels, Allyson

1992-01-01

The Space Shuttle will be the primary vehicle to support the launch, assembly, and maintenance of the Space Station Freedom (SSF). In order to accommodate this function, the Space Shuttle orbiter will require significant modifications. These modifications are currently in development in the Space Shuttle Program. The requirements for the planned modifications to the Space Shuttle orbiter are dependent on the design of the SSF. Therefore, extensive coordination is required with the Space Station Freedom Program (SSFP) in order to identify requirements and resolve integration issues. This paper describes the modifications to the Space Shuttle orbiter required to support SSF assembly and operations.

Fermiology and Superconductivity of Topological Surface States in PdTe2

NASA Astrophysics Data System (ADS)

Clark, O. J.; Neat, M. J.; Okawa, K.; Bawden, L.; Marković, I.; Mazzola, F.; Feng, J.; Sunko, V.; Riley, J. M.; Meevasana, W.; Fujii, J.; Vobornik, I.; Kim, T. K.; Hoesch, M.; Sasagawa, T.; Wahl, P.; Bahramy, M. S.; King, P. D. C.

2018-04-01

We study the low-energy surface electronic structure of the transition-metal dichalcogenide superconductor PdTe2 by spin- and angle-resolved photoemission, scanning tunneling microscopy, and density-functional theory-based supercell calculations. Comparing PdTe2 with its sister compound PtSe2 , we demonstrate how enhanced interlayer hopping in the Te-based material drives a band inversion within the antibonding p -orbital manifold well above the Fermi level. We show how this mediates spin-polarized topological surface states which form rich multivalley Fermi surfaces with complex spin textures. Scanning tunneling spectroscopy reveals type-II superconductivity at the surface, and moreover shows no evidence for an unconventional component of its superconducting order parameter, despite the presence of topological surface states.

Space Vehicle Guidance, Navigation, Control, and Estimation Operations Technologies

DTIC Science & Technology

2018-03-29

angular position around the ellipse, and the out-of-place amplitude and angular position. These elements are explicitly relatable to the six rectangular...quasi) second order relative orbital elements are explored. One theory uses the expanded solution form and introduces several instantaneous ellipses...In each case, the theory quantifies distortion of the first order relative orbital elements when including second order effects. The new variables are

Eighth-order explicit two-step hybrid methods with symmetric nodes and weights for solving orbital and oscillatory IVPs

NASA Astrophysics Data System (ADS)

Franco, J. M.; Rández, L.

The construction of new two-step hybrid (TSH) methods of explicit type with symmetric nodes and weights for the numerical integration of orbital and oscillatory second-order initial value problems (IVPs) is analyzed. These methods attain algebraic order eight with a computational cost of six or eight function evaluations per step (it is one of the lowest costs that we know in the literature) and they are optimal among the TSH methods in the sense that they reach a certain order of accuracy with minimal cost per step. The new TSH schemes also have high dispersion and dissipation orders (greater than 8) in order to be adapted to the solution of IVPs with oscillatory solutions. The numerical experiments carried out with several orbital and oscillatory problems show that the new eighth-order explicit TSH methods are more efficient than other standard TSH or Numerov-type methods proposed in the scientific literature.

Emergent low-energy bound states in the two-orbital Hubbard model

DOE PAGES

Nunez-Fernandez, Y.; Kotliar, G.; Hallberg, K.

2018-03-30

A repulsive Coulomb interaction between electrons in different orbitals in correlated materials can give rise to bound quasiparticle states. We study the nonhybridized two-orbital Hubbard model with intra- (inter)orbital interaction U (U 12) and different bandwidths using an improved dynamical mean-field theory numerical technique which leads to reliable spectra on the real energy axis directly at zero temperature. We find that a finite density of states at the Fermi energy in one band is correlated with the emergence of well-defined quasiparticle states at excited energies Δ = U - U 12 in the other band. These excitations are interband holon-doublonmore » bound states. At the symmetric point U = U 12, the quasiparticle peaks are located at the Fermi energy, leading to a simultaneous and continuous Mott transition settling a long-standing controversy.« less

Emergent low-energy bound states in the two-orbital Hubbard model

NASA Astrophysics Data System (ADS)

Núñez-Fernández, Y.; Kotliar, G.; Hallberg, K.

2018-03-01

A repulsive Coulomb interaction between electrons in different orbitals in correlated materials can give rise to bound quasiparticle states. We study the nonhybridized two-orbital Hubbard model with intra- (inter)orbital interaction U (U12) and different bandwidths using an improved dynamical mean-field theory numerical technique which leads to reliable spectra on the real energy axis directly at zero temperature. We find that a finite density of states at the Fermi energy in one band is correlated with the emergence of well-defined quasiparticle states at excited energies Δ =U -U12 in the other band. These excitations are interband holon-doublon bound states. At the symmetric point U =U12 , the quasiparticle peaks are located at the Fermi energy, leading to a simultaneous and continuous Mott transition settling a long-standing controversy.

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Swarnava; Suryanarayana, Phanish, E-mail: phanish.suryanarayana@ce.gatech.edu

2016-02-15

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we propose a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In this framework, evaluation of both the electronic ground-state and forces on the nuclei are amenable to computations that scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization.more » We demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration converges rapidly, and that it can be further accelerated using extrapolation techniques like Anderson's mixing. We validate the accuracy of the results by comparing the energies and forces with plane-wave methods for selected examples, including the vacancy formation energy in Aluminum. Overall, the suitability of the proposed formulation for scalable high performance computing makes it an attractive choice for large-scale OF-DFT calculations consisting of thousands of atoms.« less

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

2014-09-14

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approachmore » are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.« less

Multi-Spacecraft Autonomous Positioning System

NASA Technical Reports Server (NTRS)

Anzalone, Evan

2015-01-01

As the number of spacecraft in simultaneous operation continues to grow, there is an increased dependency on ground-based navigation support. The current baseline system for deep space navigation utilizes Earth-based radiometric tracking, requiring long-duration observations to perform orbit determination and generate a state update. The age, complexity, and high utilization of the ground assets pose a risk to spacecraft navigation performance. In order to perform complex operations at large distances from Earth, such as extraterrestrial landing and proximity operations, autonomous systems are required. With increasingly complex mission operations, the need for frequent and Earth-independent navigation capabilities is further reinforced. The Multi-spacecraft Autonomous Positioning System (MAPS) takes advantage of the growing interspacecraft communication network and infrastructure to allow for Earth-autonomous state measurements to enable network-based space navigation. A notional concept of operations is given in figure 1. This network is already being implemented and routinely used in Martian communications through the use of the Mars Reconnaissance Orbiter and Mars Odyssey spacecraft as relays for surface assets. The growth of this communications architecture is continued through MAVEN, and future potential commercial Mars telecom orbiters. This growing network provides an initial Marslocal capability for inter-spacecraft communication and navigation. These navigation updates are enabled by cross-communication between assets in the network, coupled with onboard navigation estimation routines to integrate packet travel time to generate ranging measurements. Inter-spacecraft communication allows for frequent state broadcasts and time updates from trusted references. The architecture is a software-based solution, enabling its implementation on a wide variety of current assets, with the operational constraints and measurement accuracy determined by onboard systems.

The family of planar periodic orbits generated by the equal-mass four-body Schubart interplay orbit

NASA Astrophysics Data System (ADS)

Chopovda, Valerie; Sweatman, Winston L.

2018-05-01

We locate members of a one-parameter family of equal-mass four-body periodic orbits in the plane. The family begins and ends with the rectilinear four-body equal-mass Schubart interplay orbit and passes through a double choreography orbit. The first-order stability of these orbits is computed. Some members of this symmetric family are stable to symmetric perturbations; however, they are unstable when all perturbations are allowed.

Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

PubMed

West, Aaron C; Duchimaza-Heredia, Juan J; Gordon, Mark S; Ruedenberg, Klaus

2017-11-22

The quasi-atomic analysis of ab initio electronic wave functions in full valence spaces, which was developed in preceding papers, yields oriented quasi-atomic orbitals in terms of which the ab initio molecular wave function and energy can be expressed. These oriented quasi-atomic orbitals are the rigorous ab initio counterparts to the conceptual bond forming atomic hybrid orbitals of qualitative chemical reasoning. In the present work, the quasi-atomic orbitals are identified as bonding orbitals, lone pair orbitals, radical orbitals, vacant orbitals and orbitals with intermediate character. A program determines the bonding characteristics of all quasi-atomic orbitals in a molecule on the basis of their occupations, bond orders, kinetic bond orders, hybridizations and local symmetries. These data are collected in a record and provide the information for a comprehensive understanding of the synergism that generates the bonding structure that holds the molecule together. Applications to a series of molecules exhibit the complete bonding structures that are embedded in their ab initio wave functions. For the strong bonds in a molecule, the quasi-atomic orbitals provide quantitative ab initio amplifications of the Lewis dot symbols. Beyond characterizing strong bonds, the quasi-atomic analysis also yields an understanding of the weak interactions, such as vicinal, hyperconjugative and radical stabilizations, which can make substantial contributions to the molecular bonding structure.

An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.

PubMed

Datta, Dipayan; Mukherjee, Debashis

2009-07-28

In this paper, we present a comprehensive account of an explicitly spin-free compact state-universal multireference coupled cluster (CC) formalism for computing the state energies of simple open-shell systems, e.g., doublets and biradicals, where the target open-shell states can be described by a few configuration state functions spanning a model space. The cluster operators in this formalism are defined in terms of the spin-free unitary generators with respect to the common closed-shell component of all model functions (core) as vacuum. The spin-free cluster operators are either closed-shell-like n hole-n particle excitations (denoted by T(mu)) or involve excitations from the doubly occupied (nonvalence) orbitals to the singly occupied (valence) orbitals (denoted by S(e)(mu)). In addition, there are cluster operators with exchange spectator scatterings involving the valence orbitals (denoted by S(re)(mu)). We propose a new multireference cluster expansion ansatz for the wave operator with the above generally noncommuting cluster operators which essentially has the same physical content as the Jeziorski-Monkhorst ansatz with the commuting cluster operators defined in the spin-orbital basis. The T(mu) operators in our ansatz are taken to commute with all other operators, while the S(e)(mu) and S(re)(mu) operators are allowed to contract among themselves through the spectator valence orbitals. An important innovation of this ansatz is the choice of an appropriate automorphic factor accompanying each contracted composite of cluster operators in order to ensure that each distinct excitation generated by this composite appears only once in the wave operator. The resulting CC equations consist of two types of terms: a "direct" term and a "normalization" term containing the effective Hamiltonian operator. It is emphasized that the direct term is almost quartic in the cluster amplitudes, barring only a handful of terms and termination of the normalization term depends on the valence rank of the effective Hamiltonian operator and the excitation rank of the cluster operators at which the theory is truncated. Illustrative applications are presented by computing the state energies of neutral doublet radicals and doublet molecular cations and ionization energies of neutral molecules and comparing our results with the other open-shell CC theories, benchmark full CI results (when available) in the same basis, and the experimental results. Highly encouraging results show the efficacy of the method.

Structure and electronic properties of Alq3 derivatives with electron acceptor/donor groups at the C4 positions of the quinolate ligands: a theoretical study.

PubMed

Rao, Joshi Laxmikanth; Bhanuprakash, Kotamarthi

2011-12-01

The molecular structures of the ground (S(0)) and first singlet excited (S(1)) states of Alq3 derivatives in which pyrazolyl and 3-methylpyrazolyl groups are substituted at the C4 positions of the 8-hydroxyquinolate ligands as electron acceptors, and piperidinyl and N-methylpiperazinyl groups are substituted at the same positions as electron donors, have been optimized using the B3LYP/6-31G and CIS/6-31G methods, respectively. In order to analyze the electronic transitions in these derivatives, the frontier molecular orbital characteristics were analyzed systematically, and it was found that the highest occupied molecular orbital is localized on the A ligand while the lowest unoccupied molecular orbital is localized on the B ligand in their ground states, similar to what is seen for mer-Alq3. The absorption and emission spectra were evaluated at the TD-PBE0/6-31G level, and it was observed that electron acceptor substitution causes a red-shift in the emission spectra, which is also seen experimentally. The reorganization energies were calculated at the B3LYP/6-31G level and the results show that acceptor/donor substitution has a significant effect on the intrinsic charge mobilities of these derivatives as compared to mer-Alq3.

United States Control Module Guidance, Navigation, and Control Subsystem Design Concept

NASA Technical Reports Server (NTRS)

Polites, M. E.; Bartlow, B. E.

1997-01-01

Should the Russian Space Agency (RSA) not participate in the International Space Station (ISS) program, then the United States (U.S.) National Aeronautics and Space Administration (NASA) may choose to execute the ISS mission. However, in order to do this, NASA must build two new space vehicles, which must perform the functions that the Russian vehicles and hardware were to perform. These functions include periodic ISS orbit reboost, initial ISS attitude control, and U.S. On-Orbit Segment (USOS) control Moment gyroscope (CMG) momentum desaturation. The two new NASA vehicles that must perform these functions are called the U.S. control module (USCM) and the U.S. resupply module. This paper presents a design concept for the USCM GN&C subsystem, which must play a major role in ISS orbit reboost and initial attitude control, plus USOS CMG momentum desaturation. The proposed concept is structured similar to the USOS GN&C subsystem, by design. It is very robust, in that it allows the USCM to assume a variety of vehicle attitudes and stay power-positive. It has a storage/safe mode that places the USCM in a gravity-gradient orientation and keeps it there for extended periods of time without consuming a great deal of propellant. Simulation results are presented and discussed that show the soundness of the design approach. An equipment list is included that gives detailed information on the baselined GN&C components.

Nonlinear feedback guidance law for aero-assisted orbit transfer maneuvers

NASA Technical Reports Server (NTRS)

Menon, P. K. A.

1992-01-01

Aero-assisted orbit transfer vehicles have the potential for significantly reducing the fuel requirements in certain classes of orbit transfer operations. Development of a nonlinear feedback guidance law for performing aero-assisted maneuvers that accomplish simultaneous change of all the orbital elements with least vehicle acceleration magnitude is discussed. The analysis is based on a sixth order nonlinear point-mass vehicle model with lift, bank angle, thrust and drag modulation as the control variables. The guidance law uses detailed vehicle aerodynamic and the atmosphere models in the feedback loop. Higher-order gravitational harmonics, planetary atmosphere rotation and ambient winds are included in the formulation. Due to modest computational requirements, the guidance law is implementable on-board an orbit transfer vehicle. The guidance performance is illustrated for three sets of boundary conditions.

Orbit-related sea level errors for TOPEX altimetry at seasonal to decadal timescales

NASA Astrophysics Data System (ADS)

Esselborn, Saskia; Rudenko, Sergei; Schöne, Tilo

2018-03-01

Interannual to decadal sea level trends are indicators of climate variability and change. A major source of global and regional sea level data is satellite radar altimetry, which relies on precise knowledge of the satellite's orbit. Here, we assess the error budget of the radial orbit component for the TOPEX/Poseidon mission for the period 1993 to 2004 from a set of different orbit solutions. The errors for seasonal, interannual (5-year), and decadal periods are estimated on global and regional scales based on radial orbit differences from three state-of-the-art orbit solutions provided by different research teams: the German Research Centre for Geosciences (GFZ), the Groupe de Recherche de Géodésie Spatiale (GRGS), and the Goddard Space Flight Center (GSFC). The global mean sea level error related to orbit uncertainties is of the order of 1 mm (8 % of the global mean sea level variability) with negligible contributions on the annual and decadal timescales. In contrast, the orbit-related error of the interannual trend is 0.1 mm yr-1 (27 % of the corresponding sea level variability) and might hamper the estimation of an acceleration of the global mean sea level rise. For regional scales, the gridded orbit-related error is up to 11 mm, and for about half the ocean the orbit error accounts for at least 10 % of the observed sea level variability. The seasonal orbit error amounts to 10 % of the observed seasonal sea level signal in the Southern Ocean. At interannual and decadal timescales, the orbit-related trend uncertainties reach regionally more than 1 mm yr-1. The interannual trend errors account for 10 % of the observed sea level signal in the tropical Atlantic and the south-eastern Pacific. For decadal scales, the orbit-related trend errors are prominent in a several regions including the South Atlantic, western North Atlantic, central Pacific, South Australian Basin, and the Mediterranean Sea. Based on a set of test orbits calculated at GFZ, the sources of the observed orbit-related errors are further investigated. The main contributors on all timescales are uncertainties in Earth's time-variable gravity field models and on annual to interannual timescales discrepancies of the tracking station subnetworks, i.e. satellite laser ranging (SLR) and Doppler Orbitography and Radiopositioning Integrated by Satellite (DORIS).

Multipole Superconductivity in Nonsymmorphic Sr_{2}IrO_{4}.

PubMed

Sumita, Shuntaro; Nomoto, Takuya; Yanase, Youichi

2017-07-14

Discoveries of marked similarities to high-T_{c} cuprate superconductors point to the realization of superconductivity in the doped J_{eff}=1/2 Mott insulator Sr_{2}IrO_{4}. Contrary to the mother compound of cuprate superconductors, several stacking patterns of in-plane canted antiferromagnetic moments have been reported, which are distinguished by the ferromagnetic components as -++-, ++++, and -+-+. In this paper, we clarify unconventional features of the superconductivity coexisting with -++- and -+-+ structures. Combining the group theoretical analysis and numerical calculations for an effective J_{eff}=1/2 model, we show unusual superconducting gap structures in the -++- state protected by nonsymmorphic magnetic space group symmetry. Furthermore, our calculation shows that the Fulde-Ferrell-Larkin-Ovchinnikov superconductivity is inevitably stabilized in the -+-+ state since the odd-parity magnetic -+-+ order makes the band structure asymmetric by cooperating with spin-orbit coupling. These unusual superconducting properties are signatures of magnetic multipole order in nonsymmorphic crystal.

Multipole Superconductivity in Nonsymmorphic Sr2IrO4

NASA Astrophysics Data System (ADS)

Sumita, Shuntaro; Nomoto, Takuya; Yanase, Youichi

2017-07-01

Discoveries of marked similarities to high-Tc cuprate superconductors point to the realization of superconductivity in the doped Jeff=1 /2 Mott insulator Sr2IrO4. Contrary to the mother compound of cuprate superconductors, several stacking patterns of in-plane canted antiferromagnetic moments have been reported, which are distinguished by the ferromagnetic components as -++-, ++++, and -+-+ . In this paper, we clarify unconventional features of the superconductivity coexisting with -++- and -+-+ structures. Combining the group theoretical analysis and numerical calculations for an effective Jeff=1 /2 model, we show unusual superconducting gap structures in the -++- state protected by nonsymmorphic magnetic space group symmetry. Furthermore, our calculation shows that the Fulde-Ferrell-Larkin-Ovchinnikov superconductivity is inevitably stabilized in the -+-+ state since the odd-parity magnetic -+-+ order makes the band structure asymmetric by cooperating with spin-orbit coupling. These unusual superconducting properties are signatures of magnetic multipole order in nonsymmorphic crystal.

Physics of higher orbital bands in optical lattices: a review.

PubMed

Li, Xiaopeng; Liu, W Vincent

2016-11-01

The orbital degree of freedom plays a fundamental role in understanding the unconventional properties in solid state materials. Experimental progress in quantum atomic gases has demonstrated that high orbitals in optical lattices can be used to construct quantum emulators of exotic models beyond natural crystals, where novel many-body states such as complex Bose-Einstein condensates and topological semimetals emerge. A brief introduction of orbital degrees of freedom in optical lattices is given and a summary of exotic orbital models and resulting many-body phases is provided. Experimental consequences of the novel phases are also discussed.

A New Understanding of the Europa Atmosphere and Limits on Geophysical Activity

NASA Astrophysics Data System (ADS)

Shemansky, D. E.; Yung, Y. L.; Liu, X.; Yoshii, J.; Hansen, C. J.; Hendrix, A. R.; Esposito, L. W.

2014-12-01

Deep extreme ultraviolet spectrograph exposures of the plasma sheet at the orbit of Europa, obtained in 2001 using the Cassini Ultraviolet Imaging Spectrograph experiment, have been analyzed to determine the state of the gas. The results are in basic agreement with earlier results, in particular with Voyager encounter measurements of electron density and temperature. Mass loading rates and lack of detectable neutrals in the plasma sheet, however, are in conflict with earlier determinations of atmospheric composition and density at Europa. A substantial fraction of the plasma species at the Europa orbit are long-lived sulfur ions originating at Io, with ~25% derived from Europa. During the outward radial diffusion process to the Europa orbit, heat deposition forces a significant rise in plasma electron temperature and latitudinal size accompanied with conversion to higher order ions, a clear indication that mass loading from Europa is very low. Analysis of far ultraviolet spectra from exposures on Europa leads to the conclusion that earlier reported atmospheric measurements have been misinterpreted. The results in the present work are also in conflict with a report that energetic neutral particles imaged by the Cassini ion and neutral camera experiment originate at the Europa orbit. An interpretation of persistent energetic proton pitch angle distributions near the Europa orbit as an effect of a significant population of neutral gas is also in conflict with the results of the present work. The general conclusion drawn here is that Europa is geophysically far less active than inferred in previous research, with mass loading of the plasma sheet <=4.5 × 1025 atoms s-1 two orders of magnitude below earlier published calculations. Temporal variability in the region joining the Io and Europa orbits, based on the accumulated evidence, is forced by the response of the system to geophysical activity at Io. No evidence for the direct injection of H2O into the Europa atmosphere or from Europa into the magnetosphere system, as has been observed at Enceladus in the Saturn system, is obtained in the present investigation.

A NEW UNDERSTANDING OF THE EUROPA ATMOSPHERE AND LIMITS ON GEOPHYSICAL ACTIVITY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shemansky, D. E.; Liu, X.; Yoshii, J.

2014-12-20

Deep extreme ultraviolet spectrograph exposures of the plasma sheet at the orbit of Europa, obtained in 2001 using the Cassini Ultraviolet Imaging Spectrograph experiment, have been analyzed to determine the state of the gas. The results are in basic agreement with earlier results, in particular with Voyager encounter measurements of electron density and temperature. Mass loading rates and lack of detectable neutrals in the plasma sheet, however, are in conflict with earlier determinations of atmospheric composition and density at Europa. A substantial fraction of the plasma species at the Europa orbit are long-lived sulfur ions originating at Io, with ∼25%more » derived from Europa. During the outward radial diffusion process to the Europa orbit, heat deposition forces a significant rise in plasma electron temperature and latitudinal size accompanied with conversion to higher order ions, a clear indication that mass loading from Europa is very low. Analysis of far ultraviolet spectra from exposures on Europa leads to the conclusion that earlier reported atmospheric measurements have been misinterpreted. The results in the present work are also in conflict with a report that energetic neutral particles imaged by the Cassini ion and neutral camera experiment originate at the Europa orbit. An interpretation of persistent energetic proton pitch angle distributions near the Europa orbit as an effect of a significant population of neutral gas is also in conflict with the results of the present work. The general conclusion drawn here is that Europa is geophysically far less active than inferred in previous research, with mass loading of the plasma sheet ≤4.5 × 10{sup 25} atoms s{sup –1} two orders of magnitude below earlier published calculations. Temporal variability in the region joining the Io and Europa orbits, based on the accumulated evidence, is forced by the response of the system to geophysical activity at Io. No evidence for the direct injection of H{sub 2}O into the Europa atmosphere or from Europa into the magnetosphere system, as has been observed at Enceladus in the Saturn system, is obtained in the present investigation.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duffell, Paul C.; MacFadyen, Andrew I.; Farris, Brian D.

Most standard descriptions of Type II migration state that massive, gap-opening planets must migrate at the viscous drift rate. This is based on the idea that the disk is separated into an inner and outer region and gas is considered unable to cross the gap. In fact, gas easily crosses the gap on horseshoe orbits, nullifying this necessary premise which would set the migration rate. In this work, it is demonstrated using highly accurate numerical calculations that the actual migration rate is dependent on disk and planet parameters, and can be significantly larger or smaller than the viscous drift rate. Inmore » the limiting case of a disk much more massive than the secondary, the migration rate saturates to a constant that is sensitive to disk parameters and is not necessarily of the order of the viscous rate. In the opposite limit of a low-mass disk, the migration rate decreases linearly with disk mass. Steady-state solutions in the low disk mass limit show no pile-up outside the secondary's orbit, and no corresponding drainage of the inner disk.« less

Unraveling the Nature of Magnetism of the 5 d4 Double Perovskite Ba2 YIrO6

NASA Astrophysics Data System (ADS)

Fuchs, S.; Dey, T.; Aslan-Cansever, G.; Maljuk, A.; Wurmehl, S.; Büchner, B.; Kataev, V.

2018-06-01

We report electron spin resonance (ESR) spectroscopy results on the double perovskite Ba2 YIrO6 . On general grounds, this material is expected to be nonmagnetic due to the strong coupling of the spin and orbital momenta of Ir5 + (5 d4 ) ions. However, controversial experimental reports on either strong antiferromagnetism with static order at low temperatures or just a weakly paramagnetic behavior have triggered a discussion on the breakdown of the generally accepted scenario of the strongly spin-orbit coupled ground states in the 5 d4 iridates and the emergence of a novel exotic magnetic state. Our data evidence that the magnetism of the studied material is solely due to a few percent of Ir4 + and Ir6 + magnetic defects while the regular Ir5 + sites remain nonmagnetic. Remarkably, the defect Ir6 + species manifest magnetic correlations in the ESR spectra at T ≲20 K , suggesting a long-range character of superexchange in the double perovskites as proposed by recent theories.