Ground-state energies of simple metals
NASA Technical Reports Server (NTRS)
Hammerberg, J.; Ashcroft, N. W.
1974-01-01
A structural expansion for the static ground-state energy of a simple metal is derived. Two methods are presented, one an approach based on single-particle band structure which treats the electron gas as a nonlinear dielectric, the other a more general many-particle analysis using finite-temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi-surface distortions, and chemical-potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron-ion interaction and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero-temperature thermodynamic functions of atomic hydrogen are reported.
Ground-state properties of the three-band Hubbard model
NASA Astrophysics Data System (ADS)
Zhang, Shiwei; Vitali, Ettore; Chiciak, Adam; Shi, Hao
The three-band Hubbard model proposed by Emery describes the CuO2 plane in cuprate superconductors by retaining both Cu and O orbitals in a minimal sense. Applying the latest developments in the auxiliary-field quantum Monte Carlo (AFQMC) method, we investigate ground-state properties of this model at half-filling and when lightly (under-)doped. The AFQMC uses generalized Hartree-Fock (GHF) trial wave functions to control the sign problem. A self-consistent constraint is applied. We also determine the unrestricted Hartree-Fock (UHF) and GHF ground states and compare their predictions with those from AFQMC. Similarities and differences between the three-band model and one-band Hubbard model will be discussed. Supported by NSF, and the Simons Foundation. Computing is carried out at the Extreme Science and Engineering Discovery Environment(XSEDE).
Ground state energy of electrons in a static point-ion lattice
NASA Technical Reports Server (NTRS)
Styer, D. F.; Ashcroft, N. W.
1983-01-01
The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.
Ground-state and pairing-vibrational bands with equal quadrupole collectivity in 124Xe
NASA Astrophysics Data System (ADS)
Radich, A. J.; Garrett, P. E.; Allmond, J. M.; Andreoiu, C.; Ball, G. C.; Bianco, L.; Bildstein, V.; Chagnon-Lessard, S.; Cross, D. S.; Demand, G. A.; Diaz Varela, A.; Dunlop, R.; Finlay, P.; Garnsworthy, A. B.; Hackman, G.; Hadinia, B.; Jigmeddorj, B.; Laffoley, A. T.; Leach, K. G.; Michetti-Wilson, J.; Orce, J. N.; Rajabali, M. M.; Rand, E. T.; Starosta, K.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wang, Z. M.; Wood, J. L.; Wong, J.; Williams, S. J.; Yates, S. W.
2015-04-01
The nuclear structure of 124Xe has been investigated via measurements of the β+/EC decay of 124Cs with the 8 π γ -ray spectrometer at the TRIUMF-ISAC facility. The data collected have enabled branching ratio measurements of weak, low-energy transitions from highly excited states, and the 2+→0+ in-band transitions have been observed. Combining these results with those from a previous Coulomb excitation study, B (E 2 ;23+→02+) =78 (13 ) W.u. and B (E 2 ;24+→03+) =53 (12 ) W.u. were determined. The 03+ state, in particular, is interpreted as the main fragment of the proton-pairing vibrational band identified in a previous 122Te (3He,n )124Xe measurement, and has quadrupole collectivity equal to, within uncertainty, that of the ground-state band.
Ground-state and pairing-vibrational bands with equal quadrupole collectivity in 124Xe
DOE Office of Scientific and Technical Information (OSTI.GOV)
Radich, A. J.; Garrett, P. E.; Allmond, J. M.
The nuclear structure of 124Xe has been investigated via measurements of the β +/EC decay of 124Cs with the 8π γ-ray spectrometer at the TRIUMF-ISAC facility. The data collected have enabled branching ratio measurements of weak, low-energy transitions from highly excited states, and the 2 + → 0 + in-band transitions have been observed. Combining these results with those from a previous Coulomb excitation study,more » $$B(E2; 2^+_3 → 0^+_2)$$ = 78(13) W.u. and $$B(E2; 2^+_4 → 0^+_3)$$ = 53(12) W.u. were determined. The $$0^+_3$$ state, in particular, is interpreted as the main fragment of the proton-pairing vibrational band identified in a previous 122Te( 3He,n) 124Xe measurement, and has quadrupole collectivity equal to, within uncertainty, that of the ground-state band.« less
Ground-state and pairing-vibrational bands with equal quadrupole collectivity in 124Xe
Radich, A. J.; Garrett, P. E.; Allmond, J. M.; ...
2015-04-01
The nuclear structure of 124Xe has been investigated via measurements of the β +/EC decay of 124Cs with the 8π γ-ray spectrometer at the TRIUMF-ISAC facility. The data collected have enabled branching ratio measurements of weak, low-energy transitions from highly excited states, and the 2 + → 0 + in-band transitions have been observed. Combining these results with those from a previous Coulomb excitation study,more » $$B(E2; 2^+_3 → 0^+_2)$$ = 78(13) W.u. and $$B(E2; 2^+_4 → 0^+_3)$$ = 53(12) W.u. were determined. The $$0^+_3$$ state, in particular, is interpreted as the main fragment of the proton-pairing vibrational band identified in a previous 122Te( 3He,n) 124Xe measurement, and has quadrupole collectivity equal to, within uncertainty, that of the ground-state band.« less
NASA Astrophysics Data System (ADS)
Thiel, Charles Warren
There are a vast number of applications for rare-earth-activated materials and much of today's cutting-edge optical technology and emerging innovations are enabled by their unique properties. In many of these applications, interactions between the rare-earth ion and the host material's electronic states can enhance or inhibit performance and provide mechanisms for manipulating the optical properties. Continued advances in these technologies require knowledge of the relative energies of rare-earth and crystal band states so that properties of available materials may be fully understood and new materials may be logically developed. Conventional and resonant electron photoemission techniques were used to measure 4f electron and valence band binding energies in important optical materials, including YAG, YAlO3, and LiYF4. The photoemission spectra were theoretically modeled and analyzed to accurately determine relative energies. By combining these energies with ultraviolet spectroscopy, binding energies of excited 4fN-15d and 4fN+1 states were determined. While the 4fN ground-state energies vary considerably between different trivalent ions and lie near or below the top of the valence band in optical materials, the lowest 4f N-15d states have similar energies and are near the bottom of the conduction band. As an example for YAG, the Tb3+ 4f N ground state is in the band gap at 0.7 eV above the valence band while the Lu3+ ground state is 4.7 eV below the valence band maximum; however, the lowest 4fN-15d states are 2.2 eV below the conduction band for both ions. We found that a simple model accurately describes the binding energies of the 4fN, 4fN-1 5d, and 4fN+1 states. The model's success across the entire rare-earth series indicates that measurements on two different ions in a host are sufficient to predict the energies of all rare-earth ions in that host. This information provides new insight into electron transfer transitions, luminescence quenching, and valence
Structural expansions for the ground state energy of a simple metal
NASA Technical Reports Server (NTRS)
Hammerberg, J.; Ashcroft, N. W.
1973-01-01
A structural expansion for the static ground state energy of a simple metal is derived. An approach based on single particle band structure which treats the electron gas as a non-linear dielectric is presented, along with a more general many particle analysis using finite temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi surface distortions, and chemical potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron ion interaction, and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero temperature thermodynamic functions of atomic hydrogen are reported.
NASA Astrophysics Data System (ADS)
Eldridge, Jonathan M.; Fenker, B.; Goodin, C.; Hamilton, J. H.; Wang, E. H.; Ramayya, A. V.; Daniel, A. V.; Ter-Akopian, G. M.; Luo, Y. X.; Rasmussen, J. O.; Oganesson, Yu. Ts.; Zhu, S. J.
2017-09-01
E 2 / M 1 mixing ratios have been measured for transitions from states in the γ-vibrational-bands (Iγ+) to states in the ground-state-bands (Ig+ or [I- 1 ] g +) of the neutron rich, deformed isotopes, 102 , 104 , 106 , 108Mo, 108 , 110 , 112Ru, and 112 , 114 , 116Pd, including from states as high as 9γ+. These measurements were done using the GAMMASPHERE detector array, which, at the time of the experiment, had 101 working HPGe detectors, arranged at 64 different angles. A 62 μCi source of 252Cf was placed inside GAMMASPHERE yielding 5.7 ×1011 γ - γ - γ and higher coincidence events. The angular correlation between the transitions from the γ-band to the ground band, and the pure E2 transitions within the ground band were then measured. These angular correlations yielded the mixing ratios, demonstrating that these transitions are all pure or nearly pure E2, in agreement with theory. In order to correct for possible attenuation due to the lifetime of the intermediate state in these correlations, the g-factors of the intermediate states needed to be known. Therefore, the g-factors of the 2g+ states in the ground state band have been measured. Supported by the US Department of Energy; Grant No. DE-FG0588ER40407, Contract No. DE-AC03-76SF00098.
The nu sub 2 band CHD3; ground state parameters for CHD3 from combination differences
NASA Technical Reports Server (NTRS)
Jennings, D. E.; Blass, W. E.
1974-01-01
The nu sub 2 fundamental band of CHD3, centered near 2143/cm, was recorded at a resolution of 0.015-0.25/cm. Analysis of ground state combination differences yielded well-determined values for the ground state molecular parameters for CHD3. These parameters were used in the determination of the alpha and beta molecular parameters for nu sub 2.
Pauling, L
1991-02-01
Whereas 234(92)U142 and other actinon nuclei have ground-state bands that indicate that each nucleus consists of a sphere and a single revolving cluster with constant composition and with only a steady increase in the moment of inertia with increase in J, the angular-momentum quantum number, many of the lanthanon ground-state bands show discontinuities, usually with an initial slightly or strongly curved segment followed by one or two nearly straight segments. The transition to nearly straight segments is interpreted as a change in structure from one revolving cluster to two revolving clusters. The proton-neutron compositions of the clusters and the central sphere are assigned, leading to values of the radius of revolution. The approximation of the two-cluster sequences to linearity is attributed to the very small values of the quadrupole polarizability of the central sphere. Values of the nucleon numbers of clusters and spheres, of the radius of revolution, and of promotion energy are discussed.
NASA Astrophysics Data System (ADS)
Eldridge, J. M.; Fenker, B.; Hamilton, J. H.; Goodin, C.; Zachary, C. J.; Wang, E.; Ramayya, A. V.; Daniel, A. V.; Ter-Akopian, G. M.; Oganessian, Yu. Ts.; Luo, Y. X.; Rasmussen, J. O.; Zhu, S. J.
2018-02-01
E2/ M1 mixing ratios have been measured for transitions from states in the γ vibrational bands ( I+_{γ}) to states in the ground state bands (I+ or [I-1]+) of the neutron rich, even-even, deformed isotopes, 102, 104, 106, 108Mo, 108, 110, 112Ru, and 112, 114, 116Pd, including from states as high as 9+_{γ}. These measurements were done using the GAMMASPHERE detector array, which, at the time of the experiment, had 101 working HPGe detectors, arranged at 64 different angles. A 62 μCi source of 252Cf was placed inside GAMMASPHERE yielding 5.7× 10^{11} γ-γ-γ and higher coincidence events. The angular correlations between the transitions from the γ-bands to the ground bands, and the pure E2 transitions within the ground band were then measured. These angular correlations yielded the mixing ratios, demonstrating that these transitions are pure or nearly pure E2, in agreement with theory. In order to correct for possible attenuation due to the lifetime of the intermediate state in these correlations, the g-factors of the intermediate states needed to be known. Therefore, the g-factors of the 2+ states in the ground state band have been measured.
Nitric oxide excited under auroral conditions: Excited state densities and band emissions
NASA Astrophysics Data System (ADS)
Cartwright, D. C.; Brunger, M. J.; Campbell, L.; Mojarrabi, B.; Teubner, P. J. O.
2000-09-01
Electron impact excitation of vibrational levels in the ground electronic state and nine excited electronic states in NO has been simulated for an IBC II aurora (i.e., ˜10 kR in 3914 Å radiation) in order to predict NO excited state number densities and band emission intensities. New integral electron impact excitation cross sections for NO were combined with a measured IBC II auroral secondary electron distribution, and the vibrational populations of 10 NO electronic states were determined under conditions of statistical equilibrium. This model predicts an extended vibrational distribution in the NO ground electronic state produced by radiative cascade from the seven higher-lying doublet excited electronic states populated by electron impact. In addition to significant energy storage in vibrational excitation of the ground electronic state, both the a 4Π and L2 Φ excited electronic states are predicted to have relatively high number densities because they are only weakly connected to lower electronic states by radiative decay. Fundamental mode radiative transitions involving the lowest nine excited vibrational levels in the ground electronic state are predicted to produce infrared (IR) radiation from 5.33 to 6.05 μm with greater intensity than any single NO electronic emission band. Fundamental mode radiative transitions within the a 4Π electronic state, in the 10.08-11.37 μm region, are predicted to have IR intensities comparable to individual electronic emission bands in the Heath and ɛ band systems. Results from this model quantitatively predict the vibrational quantum number dependence of the NO IR measurements of Espy et al. [1988].
NASA Astrophysics Data System (ADS)
Zhou, Bing-Lu; Zhu, Jiong-Ming; Yan, Zong-Chao
2006-06-01
The nonrelativistic ground-state energy of He4H+ is calculated using a variational method in Hylleraas coordinates. Convergence to a few parts in 1010 is achieved, which improves the best previous result of Pavanello [J. Chem. Phys. 123, 104306 (2005)]. Expectation values of the interparticle distances are evaluated. Similar results for He3H+ are also presented.
Ground-state energies of the nonlinear sigma model and the Heisenberg spin chains
NASA Technical Reports Server (NTRS)
Zhang, Shoucheng; Schulz, H. J.; Ziman, Timothy
1989-01-01
A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.
Variable energy, high flux, ground-state atomic oxygen source
NASA Technical Reports Server (NTRS)
Chutjian, Ara (Inventor); Orient, Otto J. (Inventor)
1987-01-01
A variable energy, high flux atomic oxygen source is described which is comprised of a means for producing a high density beam of molecules which will emit O(-) ions when bombarded with electrons; a means of producing a high current stream of electrons at a low energy level passing through the high density beam of molecules to produce a combined stream of electrons and O(-) ions; means for accelerating the combined stream to a desired energy level; means for producing an intense magnetic field to confine the electrons and O(-) ions; means for directing a multiple pass laser beam through the combined stream to strip off the excess electrons from a plurality of the O(-) ions to produce ground-state O atoms within the combined stream; electrostatic deflection means for deflecting the path of the O(-) ions and the electrons in the combined stream; and, means for stopping the O(-) ions and the electrons and for allowing only the ground-state O atoms to continue as the source of the atoms of interest. The method and apparatus are also adaptable for producing other ground-state atoms and/or molecules.
Ground-state-entanglement bound for quantum energy teleportation of general spin-chain models
NASA Astrophysics Data System (ADS)
Hotta, Masahiro
2013-03-01
Many-body quantum systems in the ground states have zero-point energy due to the uncertainty relation. In many cases, the system in the ground state accompanies spatially entangled energy density fluctuation via the noncommutativity of the energy density operators, though the total energy takes a fixed value, i.e., the lowest eigenvalue of the Hamiltonian. Quantum energy teleportation (QET) is a protocol for the extraction of the zero-point energy out of one subsystem using information of a remote measurement of another subsystem. From an operational viewpoint of protocol users, QET can be regarded as an effective rapid energy transportation without breaking all physical laws, including causality and local energy conservation. In the protocol, the ground-state entanglement plays a crucial role. In this paper, we show analytically for a general class of spin-chain systems that the entanglement entropy is lower bounded by a positive quadratic function of the teleported energy between the regions of a QET protocol. This supports a general conjecture that ground-state entanglement is an evident physical resource for energy transportation in the context of QET. The result may also deepen our understanding of the energy density fluctuation in condensed-matter systems from a perspective of quantum information theory.
Population shuffling between ground and high energy excited states
Sabo, T Michael; Trent, John O; Lee, Donghan
2015-01-01
Stochastic processes powered by thermal energy lead to protein motions traversing time-scales from picoseconds to seconds. Fundamental to protein functionality is the utilization of these dynamics for tasks such as catalysis, folding, and allostery. A hierarchy of motion is hypothesized to connect and synergize fast and slow dynamics toward performing these essential activities. Population shuffling predicts a “top-down” temporal hierarchy, where slow time-scale conformational interconversion leads to a shuffling of the free energy landscape for fast time-scale events. Until now, population shuffling was only applied to interconverting ground states. Here, we extend the framework of population shuffling to be applicable for a system interconverting between low energy ground and high energy excited states, such as the SH3 domain mutants G48M and A39V/N53P/V55L from the Fyn tyrosine kinase, providing another tool for accessing the structural dynamics of high energy excited states. Our results indicate that the higher energy gauche− rotameric state for the leucine χ2 dihedral angle contributes significantly to the distribution of rotameric states in both the major and minor forms of the SH3 domain. These findings are corroborated with unrestrained molecular dynamics (MD) simulations on both the major and minor states of the SH3 domain demonstrating high correlations between experimental and back-calculated leucine χ2 rotameric populations. Taken together, we demonstrate how fast time-scale rotameric side-chain population distributions can be extracted from slow time-scale conformational exchange data further extending the scope and the applicability of the population shuffling model. PMID:26316263
Population shuffling between ground and high energy excited states.
Sabo, T Michael; Trent, John O; Lee, Donghan
2015-11-01
Stochastic processes powered by thermal energy lead to protein motions traversing time-scales from picoseconds to seconds. Fundamental to protein functionality is the utilization of these dynamics for tasks such as catalysis, folding, and allostery. A hierarchy of motion is hypothesized to connect and synergize fast and slow dynamics toward performing these essential activities. Population shuffling predicts a "top-down" temporal hierarchy, where slow time-scale conformational interconversion leads to a shuffling of the free energy landscape for fast time-scale events. Until now, population shuffling was only applied to interconverting ground states. Here, we extend the framework of population shuffling to be applicable for a system interconverting between low energy ground and high energy excited states, such as the SH3 domain mutants G48M and A39V/N53P/V55L from the Fyn tyrosine kinase, providing another tool for accessing the structural dynamics of high energy excited states. Our results indicate that the higher energy gauche - rotameric state for the leucine χ2 dihedral angle contributes significantly to the distribution of rotameric states in both the major and minor forms of the SH3 domain. These findings are corroborated with unrestrained molecular dynamics (MD) simulations on both the major and minor states of the SH3 domain demonstrating high correlations between experimental and back-calculated leucine χ2 rotameric populations. Taken together, we demonstrate how fast time-scale rotameric side-chain population distributions can be extracted from slow time-scale conformational exchange data further extending the scope and the applicability of the population shuffling model. © 2015 The Protein Society.
Ground-state energy of HeH{sup +}
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zhou Binglu; Zhu Jiongming; Yan Zongchao
2006-06-15
The nonrelativistic ground-state energy of {sup 4}HeH{sup +} is calculated using a variational method in Hylleraas coordinates. Convergence to a few parts in 10{sup 10} is achieved, which improves the best previous result of Pavanello et al. [J. Chem. Phys. 123, 104306 (2005)]. Expectation values of the interparticle distances are evaluated. Similar results for {sup 3}HeH{sup +} are also presented.
NASA Astrophysics Data System (ADS)
Hara, Akito; Awano, Teruyoshi
2017-06-01
Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.
NiTi shape memory via solid-state nudge-elastic band
NASA Astrophysics Data System (ADS)
Zarkevich, Nikolai A.; Johnson, Duane D.
2014-03-01
We determine atomic mechanisms of the shape memory effect in NiTi from a generalized solid-state nudge elastic band (SSNEB) method. We consider transformation between the austenite B2 and the ground-state base-centered orthorhombic (BCO) structures. In these pathways we obtain the R-phase and discuss its structure. We confirm that BCO is the ground state, and determine the pathways to BCO martensite, which dictate transition barriers. While ideal B2 is unstable, we find a B2-like NiTi high-temperature solid phase with significant local displacement disorder, which is B2 on average. This B2-like phase appears to be entropically stabilized. This work is supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering. Ames Laboratory is operated for the U.S. DOE by Iowa State University under contract DE-AC02-07CH11358.
Ground state energies from converging and diverging power series expansions
DOE Office of Scientific and Technical Information (OSTI.GOV)
Lisowski, C.; Norris, S.; Pelphrey, R.
2016-10-15
It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh–Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state’s spatial extension is comparable to L. Once the binding strength is so strong that the ground state’s extension is less than L, the power expansion becomes divergent,more » consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.« less
Structures and Binding Energies of the Naphthalene Dimer in Its Ground and Excited States.
Dubinets, N O; Safonov, A A; Bagaturyants, A A
2016-05-05
Possible structures of the naphthalene dimer corresponding to local energy minima in the ground and excited (excimer) electronic states are comprehensively investigated using DFT-D and TDDFT-D methods with a special accent on the excimer structures. The corresponding binding and electronic transition energies are calculated, and the nature of the electronic states in different structures is analyzed. Several parallel (stacked) and T-shaped structures were found in both the ground and excited (excimer) states in a rather narrow energy range. The T-shaped structure with the lowest energy in the excited state exhibits a marked charge transfer from the upright molecule to the base one.
Kinetic energy partition method applied to ground state helium-like atoms.
Chen, Yu-Hsin; Chao, Sheng D
2017-03-28
We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-09-07
A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method.
The ground state of two-dimensional silicon
NASA Astrophysics Data System (ADS)
Borlido, Pedro; Rödl, Claudia; Marques, Miguel A. L.; Botti, Silvana
2018-07-01
We perform ab initio structure-prediction calculations of the low-energy crystal structures of two-dimensional silicon. Besides the well-known silicene and a few other allotropes proposed earlier in the literature, we discover a wealth of new phases with interesting properties. In particular, we find that the ground state of two-dimensional silicon is an unreported structure formed by a honeycomb lattice with dumbbell atoms arranged in a zigzag pattern. This material, that we call zigzag dumbbell silicene, is 218 meV/atom more stable than silicene and displays a quasi-direct band gap of around 1.11 eV, with a very dispersive electron band. These properties should make it easier to synthesize than silicene and interesting for a wealth of opto-electronic applications.
Lower bounds to energies for cusped-gaussian wavefunctions. [hydrogen atom ground state
NASA Technical Reports Server (NTRS)
Eaves, J. O.; Walsh, B. C.; Steiner, E.
1974-01-01
Calculations for the ground states of H, He, and Be, conducted by Steiner and Sykes (1972), show that the inclusion of a very small number of cusp functions can lead to a substantial enhancement of the quality of the Gaussian basis used in molecular wavefunction computations. The properties of the cusped-Gaussian basis are investigated by a calculation of lower bounds concerning the ground state energy of the hydrogen atom.
Ground-state energy of an exciton-(LO) phonon system in a parabolic quantum well
NASA Astrophysics Data System (ADS)
Gerlach, B.; Wüsthoff, J.; Smondyrev, M. A.
1999-12-01
This paper presents a variational study of the ground-state energy of an exciton-(LO) phonon system, which is spatially confined to a quantum well. The exciton-phonon interaction is of Fröhlich type, the confinement potentials are assumed to be parabolic functions of the coordinates. Making use of functional integral techniques, the phonon part of the problem can be eliminated exactly, leading us to an effective two-particle system, which has the same spectral properties as the original one. Subsequently, Jensen's inequality is applied to obtain an upper bound on the ground-state energy. The main intention of this paper is to analyze the influence of the quantum-well-induced localization of the exciton on its ground-state energy (or its binding energy, respectively). To do so, we neglect any mismatch of the masses or the dielectric constants, but admit an arbitrary strength of the confinement potentials. Our approach allows for a smooth interpolation of the ultimate limits of vanishing and infinite confinement, corresponding to the cases of a free three-dimensional and a free two-dimensional exciton-phonon system. The interpolation formula for the ground-state energy bound corresponds to similar formulas for the free polaron or the free exciton-phonon system. These bounds in turn are known to compare favorably with all previous ones, which we are aware of.
NASA Astrophysics Data System (ADS)
Karima, H. R.; Majidi, M. A.
2018-04-01
Excitons, quasiparticles associated with bound states between an electron and a hole and are typically created when photons with a suitable energy are absorbed in a solid-state material. We propose to study a possible emergence of excitons, created not by photon absorption but the effect of strong electronic correlations. This study is motivated by a recent experimental study of a substrate material SrTiO3 (STO) that reveals strong exitonic signals in its optical conductivity. Here we conjecture that some excitons may already exist in the ground state as a result of the electronic correlations before the additional excitons being created later by photon absorption. To investigate the existence of excitons in the ground state, we propose to study a simple 4-energy-level model that mimics a situation in strongly-correlated semiconductors. The four levels are divided into two groups, lower and upper groups separated by an energy gap, Eg , mimicking the valence and the conduction bands, respectively. Further, we incorporate repulsive Coulomb interactions between the electrons. The model is then solved by exact diagonalization method. Our result shows that the toy model can demonstrate band gap widening or narrowing and the existence of exciton in the ground state depending on interaction parameter values.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Jahan, Luhluh K., E-mail: luhluhjahan@gmail.com; Chatterjee, Ashok
2016-05-23
The temperature and size dependence of the ground-state energy of a polaron in a Gaussian quantum dot have been investigated by using a variational technique. It is found that the ground-state energy increases with increasing temperature and decreases with the size of the quantum dot. Also, it is found that the ground-state energy is larger for a three-dimensional quantum dot as compared to a two-dimensional dot.
Van der Waals potential and vibrational energy levels of the ground state radon dimer
NASA Astrophysics Data System (ADS)
Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei
2017-08-01
In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.
Tyuterev, Vladimir G; Kochanov, Roman V; Tashkun, Sergey A; Holka, Filip; Szalay, Péter G
2013-10-07
An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the "reef structure") on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm(-1) for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.
a New Phenomenological Formula for Ground-State Binding Energies
NASA Astrophysics Data System (ADS)
Gangopadhyay, G.
A phenomenological formula based on liquid drop model has been proposed for ground-state binding energies of nuclei. The effect due to bunching of single particle levels has been incorporated through a term resembling the one-body Hamiltonian. The effect of n-p interaction has been included through a function of valence nucleons. A total of 50 parameters has been used in the present calculation. The root mean square (r.m.s.) deviation for the binding energy values for 2140 nuclei comes out to be 0.376 MeV, and that for 1091 alpha decay energies is 0.284 MeV. The correspondence with the conventional liquid drop model is discussed.
Pauling, L
1991-01-01
The results of the analysis of the first four energy levels of the ground-state rotational bands of even-even nuclei from 6C8 to 56Ba90 on the basis of the revolving-cluster model are reported. Values of the nucleon number of the revolving cluster are assigned on the basis in part of the shell model and in part of the expectation that the corresponding values of the radius of revolution would change only slightly from one energy level to an adjacent level or from one nucleus to an adjacent nucleus. The values of the radius of revolution are found to change gradually from about 5 to 6 fm for the lighter nuclei to 7 to 8 fm for the heavier nuclei in the sequence studied. PMID:11607232
Pair Formation of Hard Core Bosons in Flat Band Systems
NASA Astrophysics Data System (ADS)
Mielke, Andreas
2018-05-01
Hard core bosons in a large class of one or two dimensional flat band systems have an upper critical density, below which the ground states can be described completely. At the critical density, the ground states are Wigner crystals. If one adds a particle to the system at the critical density, the ground state and the low lying multi particle states of the system can be described as a Wigner crystal with an additional pair of particles. The energy band for the pair is separated from the rest of the multi-particle spectrum. The proofs use a Gerschgorin type of argument for block diagonally dominant matrices. In certain one-dimensional or tree-like structures one can show that the pair is localised, for example in the chequerboard chain. For this one-dimensional system with periodic boundary condition the energy band for the pair is flat, the pair is localised.
Computational Design of Flat-Band Material.
Hase, I; Yanagisawa, T; Kawashima, K
2018-02-26
Quantum mechanics states that hopping integral between local orbitals makes the energy band dispersive. However, in some special cases, there are bands with no dispersion due to quantum interference. These bands are called as flat band. Many models having flat band have been proposed, and many interesting physical properties are predicted. However, no real compound having flat band has been found yet despite the 25 years of vigorous researches. We have found that some pyrochlore oxides have quasi-flat band just below the Fermi level by first principles calculation. Moreover, their valence bands are well described by a tight-binding model of pyrochlore lattice with isotropic nearest neighbor hopping integral. This model belongs to a class of Mielke model, whose ground state is known to be ferromagnetic with appropriate carrier doping and on-site repulsive Coulomb interaction. We have also performed a spin-polarized band calculation for the hole-doped system from first principles and found that the ground state is ferromagnetic for some doping region. Interestingly, these compounds do not include magnetic element, such as transition metal and rare-earth elements.
Computational Design of Flat-Band Material
NASA Astrophysics Data System (ADS)
Hase, I.; Yanagisawa, T.; Kawashima, K.
2018-02-01
Quantum mechanics states that hopping integral between local orbitals makes the energy band dispersive. However, in some special cases, there are bands with no dispersion due to quantum interference. These bands are called as flat band. Many models having flat band have been proposed, and many interesting physical properties are predicted. However, no real compound having flat band has been found yet despite the 25 years of vigorous researches. We have found that some pyrochlore oxides have quasi-flat band just below the Fermi level by first principles calculation. Moreover, their valence bands are well described by a tight-binding model of pyrochlore lattice with isotropic nearest neighbor hopping integral. This model belongs to a class of Mielke model, whose ground state is known to be ferromagnetic with appropriate carrier doping and on-site repulsive Coulomb interaction. We have also performed a spin-polarized band calculation for the hole-doped system from first principles and found that the ground state is ferromagnetic for some doping region. Interestingly, these compounds do not include magnetic element, such as transition metal and rare-earth elements.
Pauling, L
1990-06-01
Values of m, the number of nucleons in the revolving cluster, and of R, the radius of revolution of the cluster about the center of mass of the spherical part of the nucleus, are calculated from the observed values of the energy for the ground-state bands of all nuclei with neutron number N >/= 126 on the basis of the assumptions (i) that both m and R change in a reasonable way with increase in the angular momentum quantum number J and with change in the proton number Z and the neutron number N, (ii) that m is usually an even integer, (iii) that certain clusters are especially stable, and (iv) that there is a special stability of the doubly magic sphere p82n126.
Structure, strain, and control of ground state property in LaTiO3/LaAlO3 superlattice
NASA Astrophysics Data System (ADS)
Lee, Alex Taekyung; Han, Myung Joon
2014-03-01
We examined the ground state property of LaTiO3/LaAlO3 superlattice through density functional band calculations. Total energy calculations, including the structural distortions, U dependence, and the exchange correlation functional dependence, clearly showed that the spin and orbital ground state can be controlled systematically by the epitaxial strain. In the wide range of strain, the ferromagnetic-spin and antiferro-orbital order are stabilized, which is notably different from the previously reported ground state in the titanate systems. By applying +2.8% of tensile strains, we showed that the antiferromagnetic-spin and ferro-orbital ordered phase become stabilized.
NASA Astrophysics Data System (ADS)
Friedrich, Manuel; Stefanelli, Ulisse
2018-06-01
Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state deformations of the hexagonal lattice with respect to configurational energies including two- and three-body terms. As a consequence, we prove that all ground-state deformations are either periodic in one direction, as in the case of ripples, or rolled up, as in the case of nanotubes.
Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe
2007-01-14
Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.
NASA Astrophysics Data System (ADS)
Gropengiesser, Uwe
1995-06-01
We compare various evlutionary strategies to determine the ground-state energy of the ± J spin glass. We show that the choice of different evolution laws is less important than a suitable treatment of the "free spins" of the system At least one combination of these strategies does not give the correct results, but the ground states of the other different strategies coincide. Therefore we are able to extrapolate the infinit-size ground-state energy for the square lattice to -1.401±0.0015 and for the simple cubic lattice to -1.786±0.004.
Pauling, L
1990-01-01
Values of m, the number of nucleons in the revolving cluster, and of R, the radius of revolution of the cluster about the center of mass of the spherical part of the nucleus, are calculated from the observed values of the energy for the ground-state bands of all nuclei with neutron number N >/= 126 on the basis of the assumptions (i) that both m and R change in a reasonable way with increase in the angular momentum quantum number J and with change in the proton number Z and the neutron number N, (ii) that m is usually an even integer, (iii) that certain clusters are especially stable, and (iv) that there is a special stability of the doubly magic sphere p82n126. PMID:11607085
Use of ground-based radiometers for L-Band Freeze/Thaw retrieval in a boreal forest site
NASA Astrophysics Data System (ADS)
Roy, A.; Sonnentag, O.; Derksen, C.; Toose, P.; Pappas, C.; Mavrovic, A.; El Amine, M.; Royer, A.; Berg, A. A.; Rowlandson, T. L.; Barr, A.; Black, T. A.
2017-12-01
The boreal forest is the second largest land biome in the world and thus plays a major role in the global and regional climate systems. The extent, timing and duration of the seasonal freeze/thaw (F/T) state influences vegetation developmental stages (phenology) and, consequently, constitutes an important control on how boreal forest ecosystems exchange carbon, water and energy with the atmosphere. Recently, new L-Band satellite-derived F/T information has become available. However, disentangling the seasonally differing contributions from forest overstory and understory vegetation, and the ground surface to the satellite signal remains challenging. Here we present results from an ongoing campaign with two L-Band surface-based radiometers (SBR) installed on a micrometeorological tower at the Southern Old Black Spruce site (53.99°N / 105.12°W) in central Saskatchewan. One radiometer unit is installed on top of the tower viewing the multi-layer vegetation canopy from above. A second radiometer unit is installed within the multi-layer canopy, viewing the understory and the ground surface only. The objectives of our study are to (i) disentangle the L-Band F/T signal contribution of boreal forest overstory from the combined understory and ground surface contribution, and (ii) link the L-Band F/T signal to related boreal forest structural and functional characteristics. Analysis of these radiometer measurements made from September to November 2016 shows that when the ground surface is thawed, the main contributor to both radiometer signals is soil moisture. The Pearson correlation coefficient between brightness temperature (TB) at vertical polarization (V-pol) and soil permittivity is 0.79 for the radiometer above the canopy and 0.74 for the radiometer below the canopy. Under cold conditions when the soil was thawed (snow insulation) and the trees were frozen (below 0°C), TB at V-pol is negatively correlated with tree permittivity. The freezing tree contribution to
Zhang, Chendong; Johnson, Amber; Hsu, Chang-Lung; Li, Lain-Jong; Shih, Chih-Kang
2014-05-14
Using scanning tunneling microscopy and spectroscopy, we probe the electronic structures of single layer MoS2 on graphite. The apparent quasiparticle energy gap of single layer MoS2 is measured to be 2.15 ± 0.06 eV at 77 K, albeit a higher second conduction band threshold at 0.2 eV above the apparent conduction band minimum is also observed. Combining it with photoluminescence studies, we deduce an exciton binding energy of 0.22 ± 0.1 eV (or 0.42 eV if the second threshold is use), a value that is lower than current theoretical predictions. Consistent with theoretical predictions, we directly observe metallic edge states of single layer MoS2. In the bulk region of MoS2, the Fermi level is located at 1.8 eV above the valence band maximum, possibly due to the formation of a graphite/MoS2 heterojunction. At the edge, however, we observe an upward band bending of 0.6 eV within a short depletion length of about 5 nm, analogous to the phenomena of Fermi level pinning of a 3D semiconductor by metallic surface states.
On the ground state energy of the delta-function Fermi gas
NASA Astrophysics Data System (ADS)
Tracy, Craig A.; Widom, Harold
2016-10-01
The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.
NASA Astrophysics Data System (ADS)
Lin, Tai-Chia; Wang, Xiaoming; Wang, Zhi-Qiang
2017-10-01
Conventionally, the existence and orbital stability of ground states of nonlinear Schrödinger (NLS) equations with power-law nonlinearity (subcritical case) can be proved by an argument using strict subadditivity of the ground state energy and the concentration compactness method of Cazenave and Lions [4]. However, for saturable nonlinearity, such an argument is not applicable because strict subadditivity of the ground state energy fails in this case. Here we use a convexity argument to prove the existence and orbital stability of ground states of NLS equations with saturable nonlinearity and intensity functions in R2. Besides, we derive the energy estimate of ground states of saturable NLS equations with intensity functions using the eigenvalue estimate of saturable NLS equations without intensity function.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Caro, Miguel A., E-mail: mcaroba@gmail.com; Department of Applied Physics, COMP Centre of Excellence in Computational Nanoscience, Aalto University, Espoo; Määttä, Jukka
2015-01-21
In this paper, we obtain the energy band positions of amorphous carbon (a–C) surfaces in vacuum and in aqueous environment. The calculations are performed using a combination of (i) classical molecular dynamics (MD), (ii) Kohn-Sham density functional theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, and (iii) the screened-exchange hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). PBE allows an accurate generation of a-C and the evaluation of the local electrostatic potential in the a-C/water system, HSE yields an improved description of energetic positions which is critical in this case, and classical MD enables a computationally affordable description of water. Ourmore » explicit calculation shows that, both in vacuo and in aqueous environment, the a-C electronic states available in the region comprised between the H{sub 2}/H{sub 2}O and O{sub 2}/H{sub 2}O levels of water correspond to both occupied and unoccupied states within the a-C pseudogap region. These are localized states associated to sp{sup 2} sites in a-C. The band realignment induces a shift of approximately 300 meV of the a-C energy band positions with respect to the redox levels of water.« less
Conduction Band-Edge Non-Parabolicity Effects on Impurity States in (In,Ga)N/GaN Cylindrical QWWs
NASA Astrophysics Data System (ADS)
Haddou El, Ghazi; Anouar, Jorio
2014-02-01
In this paper, the conduction band-edge non-parabolicity (NP) and the circular cross-section radius effects on hydrogenic shallow-donor impurity ground-state binding energy in zinc-blende (ZB) InGaN/GaN cylindrical QWWs are reported. The finite potential barrier between (In,Ga)N well and GaN environment is considered. Two models of the conduction band-edge non-parabolicity are taking into account. The variational approach is used within the framework of single band effective-mass approximation with one-parametric 1S-hydrogenic trial wave-function. It is found that NP effect is more pronounced in the wire of radius equal to effective Bohr radius than in large and narrow wires. Moreover, the binding energy peak shifts to narrow wire under NP effect. A good agreement is shown compared to the findings results.
On the ground state energy of the δ-function Bose gas
NASA Astrophysics Data System (ADS)
Tracy, Craig A.; Widom, Harold
2016-07-01
The weak coupling asymptotics, to order {(c/ρ )}2, of the ground state energy of the delta-function Bose gas is derived. Here 2c≥slant 0 is the delta-function potential amplitude and ρ the density of the gas in the thermodynamic limit. The analysis uses the electrostatic interpretation of the Lieb-Liniger integral equation. Dedicated to Professor Tony Guttmann on the occasion of his 70th birthday.
The laboratory millimeter-wave spectrum of methyl formate in its ground torsional E state
NASA Technical Reports Server (NTRS)
Plummer, G. M.; Herbst, E.; De Lucia, F. C.; Blake, G. A.
1986-01-01
Over 250 rotational transitions of the internal rotor methyl formate (HCOOCH3) in its ground v(t) = 0 degenerate (E) torsional substate have been measured in the millimeter-wave spectral region. These data and a number of E-state lines identified by several other workers have been analyzed using an extension of the classical principal-axis method in the high barrier limit. The resulting rotational constants allow accurate prediction of the v(t) = 0 E substate methyl formate spectrum below 300 GHz between states with angular momentum J not greater than 30 and rotational energy of not more than 350/cm. The calculated transition frequencies for the E state, when combined with the results of the previous analysis of the ground-symmetric, nondegenerate state, account for over 200 of the emission lines observed toward Orion in a recent survey of the 215-265 GHz band.
NASA Astrophysics Data System (ADS)
Xiao, Jing-Lin
2016-11-01
We study the ground state energy and the mean number of LO phonons of the strong-coupling polaron in a RbCl quantum pseudodot (QPD) with hydrogen-like impurity at the center. The variations of the ground state energy and the mean number of LO phonons with the temperature and the strength of the Coulombic impurity potential are obtained by employing the variational method of Pekar type and the quantum statistical theory (VMPTQST). Our numerical results have displayed that [InlineMediaObject not available: see fulltext.] the absolute value of the ground state energy increases (decreases) when the temperature increases at lower (higher) temperature regime, [InlineMediaObject not available: see fulltext.] the mean number of the LO phonons increases with increasing temperature, [InlineMediaObject not available: see fulltext.] the absolute value of ground state energy and the mean number of LO phonons are increasing functions of the strength of the Coulombic impurity potential.
Antonov, Ivan O; Barker, Beau J; Heaven, Michael C
2011-01-28
The ground electronic state of BeOBe(+) was probed using the pulsed-field ionization zero electron kinetic energy photoelectron technique. Spectra were rotationally resolved and transitions to the zero-point level, the symmetric stretch fundamental and first two bending vibrational levels were observed. The rotational state symmetry selection rules confirm that the ground electronic state of the cation is (2)Σ(g)(+). Detachment of an electron from the HOMO of neutral BeOBe results in little change in the vibrational or rotational constants, indicating that this orbital is nonbonding in nature. The ionization energy of BeOBe [65480(4) cm(-1)] was refined over previous measurements. Results from recent theoretical calculations for BeOBe(+) (multireference configuration interaction) were found to be in good agreement with the experimental data.
Electronic states and potential energy curves of molybdenum carbide and its ions
NASA Astrophysics Data System (ADS)
Denis, Pablo A.; Balasubramanian, K.
2006-07-01
The potential energy curves and spectroscopic constants of the ground and 29 low-lying excited states of MoC with different spin and spatial symmetries within 48000cm-1 have been investigated. We have used the complete active space multiconfiguration self-consistent field methodology, followed by multireference configuration interaction (MRCI) methods. Relativistic effects were considered with the aid of relativistic effective core potentials in conjunction with these methods. The results are in agreement with previous studies that determined the ground state as XΣ-3. At the MRCISD +Q level, the transition energies to the 1Δ3 and 4Δ1 states are 3430 and 8048cm-1, respectively, in fair agreement with the results obtained by DaBell et al. [J. Chem. Phy. 114, 2938 (2001)], namely, 4003 and 7834cm-1, respectively. The three band systems located at 18 611, 20 700, and 22520cm-1 observed by Brugh et al. [J. Chem. Phy. 109, 7851 (1998)] were attributed to the excited 11Σ-3, 14Π3, and 15Π1 states respectively. At the MRCISD level, these states are 17 560, 20 836, and 20952cm-1 above the ground state respectively. We have also identified a Π3 state lying 14309cm-1 above the ground state. The ground states of the molecular ions are predicted to be Σ-4 and Δ2 for MoC- and MoC+, respectively.
Global potential energy surface of ground state singlet spin O4
NASA Astrophysics Data System (ADS)
Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.
2018-02-01
A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.
Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen
2014-09-09
The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.
NASA Astrophysics Data System (ADS)
Roberts, Brenden; Vidick, Thomas; Motrunich, Olexei I.
2017-12-01
The success of polynomial-time tensor network methods for computing ground states of certain quantum local Hamiltonians has recently been given a sound theoretical basis by Arad et al. [Math. Phys. 356, 65 (2017), 10.1007/s00220-017-2973-z]. The convergence proof, however, relies on "rigorous renormalization group" (RRG) techniques which differ fundamentally from existing algorithms. We introduce a practical adaptation of the RRG procedure which, while no longer theoretically guaranteed to converge, finds matrix product state ansatz approximations to the ground spaces and low-lying excited spectra of local Hamiltonians in realistic situations. In contrast to other schemes, RRG does not utilize variational methods on tensor networks. Rather, it operates on subsets of the system Hilbert space by constructing approximations to the global ground space in a treelike manner. We evaluate the algorithm numerically, finding similar performance to density matrix renormalization group (DMRG) in the case of a gapped nondegenerate Hamiltonian. Even in challenging situations of criticality, large ground-state degeneracy, or long-range entanglement, RRG remains able to identify candidate states having large overlap with ground and low-energy eigenstates, outperforming DMRG in some cases.
Resonant two-photon ionization spectroscopy of jet-cooled UN: determination of the ground state.
Matthew, Daniel J; Morse, Michael D
2013-05-14
The optical transitions of supersonically cooled uranium nitride (UN) have been investigated in the range from 19,200 to 23,900 cm(-1) using resonant two-photon ionization spectroscopy. A large number of bands have been observed, of which seven have been rotationally resolved and analyzed. All are found to arise from the same state, which is presumably the ground state of the molecule. From the analysis of the bands, the ground state has Ω = 3.5, with a bond length of 1.7650(12) Å. Comparisons to the known isovalent molecules are made, and the variations in ground state configuration are explained in terms of the configurational reordering that occurs with changes in the nuclear and ligand charges. It is concluded that the UN molecule is best considered as a U(3+)N(3-) species in which the closed shell nitride ligand interacts with a U(3+) ion. The ground state of the molecule derives from a U(3+) ion in its 7s(1)5f 2) atomic configuration.
Ground Levels and Ionization Energies for the Neutral Atoms
National Institute of Standards and Technology Data Gateway
SRD 111 Ground Levels and Ionization Energies for the Neutral Atoms (Web, free access) Data for ground state electron configurations and ionization energies for the neutral atoms (Z = 1-104) including references.
Theoretical Electric Dipole Moments and Dissociation Energies for the Ground States of GaH-BrH
NASA Technical Reports Server (NTRS)
Pettersson, Lars G. M.; Langhoff, Stephen R.
1986-01-01
Reliable experimental diople moments are available for the ground states of SeH and BrH whereas no values have been reported for GaH and AsH a recently reported experimental dipole moment for GeH of 1.24 + or -0.01 D has been seriously questioned, and a much lower value of, 0.1 + or - 0.05 D, suggested. In this work, we report accurate theoretical dipole moments, dipole derivatives, dissociation energies, and spectroscopic constants (tau(sub e), omega(sub e)) for the ground states of GaH through BrH.
Classical many-particle systems with unique disordered ground states
NASA Astrophysics Data System (ADS)
Zhang, G.; Stillinger, F. H.; Torquato, S.
2017-10-01
Classical ground states (global energy-minimizing configurations) of many-particle systems are typically unique crystalline structures, implying zero enumeration entropy of distinct patterns (aside from trivial symmetry operations). By contrast, the few previously known disordered classical ground states of many-particle systems are all high-entropy (highly degenerate) states. Here we show computationally that our recently proposed "perfect-glass" many-particle model [Sci. Rep. 6, 36963 (2016), 10.1038/srep36963] possesses disordered classical ground states with a zero entropy: a highly counterintuitive situation . For all of the system sizes, parameters, and space dimensions that we have numerically investigated, the disordered ground states are unique such that they can always be superposed onto each other or their mirror image. At low energies, the density of states obtained from simulations matches those calculated from the harmonic approximation near a single ground state, further confirming ground-state uniqueness. Our discovery provides singular examples in which entropy and disorder are at odds with one another. The zero-entropy ground states provide a unique perspective on the celebrated Kauzmann-entropy crisis in which the extrapolated entropy of a supercooled liquid drops below that of the crystal. We expect that our disordered unique patterns to be of value in fields beyond glass physics, including applications in cryptography as pseudorandom functions with tunable computational complexity.
FeRh ground state and martensitic transformation
NASA Astrophysics Data System (ADS)
Zarkevich, Nikolai A.; Johnson, Duane D.
2018-01-01
Cubic B 2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band methods, we predict that AFM B 2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) ground state below 90 ±10 K . We also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global ground state, as proposed [Phys. Rev. B 94, 180407(R) (2016), 10.1103/PhysRevB.94.180407], but a constrained solution.
FeRh ground state and martensitic transformation
Zarkevich, Nikolai A.; Johnson, Duane D.
2018-01-09
Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band methods, we predict that AFM B2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) ground state below 90±10K. In conclusion,more » we also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global ground state, as proposed, but a constrained solution.« less
High-resolution spectroscopy of the C-N stretching band of methylamine
NASA Astrophysics Data System (ADS)
Lees, Ronald M.; Sun, Zhen-Dong; Billinghurst, B. E.
2011-09-01
The C-N stretching infrared fundamental of CH3NH2 has been investigated by high-resolution laser sideband and Fourier transform synchrotron spectroscopy to explore the energy level structure and to look for possible interactions with high-lying torsional levels of the ground state and other vibrational modes. The spectrum is complicated by two coupled large-amplitude motions in the molecule, the CH3 torsion and the NH2 inversion, which lead to rich spectral structure with a wide range of energy level splittings and relative line intensities. Numerous sub-bands have been assigned for K values ranging up to 12 for the stronger a inversion species for the vt = 0 torsional state, along with many of the weaker sub-bands of the s species. The C-N stretching sub-state origins have been determined by fitting the upper-state term values to J(J + 1) power-series expansions. For comparison with the ground-state behaviour, both ground and C-N stretch origins have been fitted to a phenomenological Fourier series model that produces an interesting pattern with the differing periodicities of the torsional and inversion energies. The amplitude of the torsional energy oscillation increases substantially for the C-N stretch, while the amplitude of the inversion energy oscillation is relatively unchanged. Independent inertial scale factors ρ were fitted for the torsion and the inversion and differ significantly in the upper state. The C-N stretching vibrational energy is determined to be 1044.817 cm-1, while the effective upper state B-value is 0.7318 cm-1. Several anharmonic resonances with vt = 4 ground-state levels have been observed and partially characterized. A variety of J-localized level-crossing resonances have also been seen, five of which display forbidden transitions arising from intensity borrowing that allow determination of the interaction coupling constants.
NASA Astrophysics Data System (ADS)
Liu, L.; Wang, S. Y.; Wang, S.; Hua, H.; Zhang, S. Q.; Meng, J.; Bark, R. A.; Wyngaardt, S. M.; Qi, B.; Sun, D. P.; Liu, C.; Li, Z. Q.; Jia, H.; Li, X. Q.; Xu, C.; Li, Z. H.; Sun, J. J.; Zhu, L. H.; Jones, P.; Lawrie, E. A.; Lawrie, J. J.; Wiedeking, M.; Bucher, T. D.; Dinoko, T.; Makhathini, L.; Majola, S. N. T.; Noncolela, S. P.; Shirinda, O.; Gál, J.; Kalinka, G.; Molnár, J.; Nyakó, B. M.; Timár, J.; Juhász, K.; Arogunjo, M.
2018-04-01
Excited states in 155Tm have been populated via the reaction 144Sm(16O, p 4 n )155Tm at a beam energy of 118 MeV. The ground-state band has been extended and a new side band of the ground-state band is identified. E-GOS curves and potential energy surface calculations are employed to discuss the structure evolution of the ground-state band. The newly observed side band in 155Tm is discussed based on the spin/energy systematics. In particular, the phenomenon of seniority inversion is proposed in 155Tm, and a systematic study of this phenomenon in the A ≈150 mass region is performed.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Theisen, Rebekah F., E-mail: rtheisen@asu.edu; Huang, Liang; Fleetham, Tyler
2015-03-07
The electronic structure of eight zinc-centered porphyrin macrocyclic molecules are investigated using density functional theory for ground-state properties, time-dependent density functional theory (TDDFT) for excited states, and Franck-Condon (FC) analysis for further characterization of the UV-vis spectrum. Symmetry breaking was utilized to find the lowest energy of the excited states for many states in the spectra. To confirm the theoretical modeling, the spectroscopic result from zinc phthalocyanine (ZnPc) is used to compare to the TDDFT and FC result. After confirmation of the modeling, five more planar molecules are investigated: zinc tetrabenzoporphyrin (ZnTBP), zinc tetrabenzomonoazaporphyrin (ZnTBMAP), zinc tetrabenzocisdiazaporphyrin (ZnTBcisDAP), zinc tetrabenzotransdiazaporphyrinmore » (ZnTBtransDAP), and zinc tetrabenzotriazaporphyrin (ZnTBTrAP). The two latter molecules are then compared to their phenylated sister molecules: zinc monophenyltetrabenzotriazaporphyrin (ZnMPTBTrAP) and zinc diphenyltetrabenzotransdiazaporphyrin (ZnDPTBtransDAP). The spectroscopic results from the synthesis of ZnMPTBTrAP and ZnDPTBtransDAP are then compared to their theoretical models and non-phenylated pairs. While the Franck-Condon results were not as illuminating for every B-band, the Q-band results were successful in all eight molecules, with a considerable amount of spectral analysis in the range of interest between 300 and 750 nm. The π-π{sup ∗} transitions are evident in the results for all of the Q bands, while satellite vibrations are also visible in the spectra. In particular, this investigation finds that, while ZnPc has a D{sub 4h} symmetry at ground state, a C{sub 4v} symmetry is predicted in the excited-state Q band region. The theoretical results for ZnPc found an excitation energy at the Q-band 0-0 transition of 1.88 eV in vacuum, which is in remarkable agreement with published gas-phase spectroscopy, as well as our own results of ZnPc in solution
NASA Astrophysics Data System (ADS)
Li, Shaohong L.; Truhlar, Donald G.
2017-02-01
Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley along the breaking S-CH3 bond with the full ranges of the torsion angles. The parameters in the PESs and couplings are fitted to the results of smooth diabatic electronic structure calculations including dynamic electron correlation by the extended multi-configurational quasi-degenerate perturbation theory method for the adiabatic state energies followed by diabatization by the fourfold way. The fit is accomplished by the anchor points reactive potential method with two reactive coordinates and 40 nonreactive degrees of freedom, where the anchor-point force fields are obtained with a locally modified version of the QuickFF package. The PESs and couplings are suitable for study of the topography of the trilayer potential energy landscape and for electronically nonadiabatic molecular dynamics simulations of the photodissociation of the S-CH3 bond.
Tuning the Ground State Symmetry of Acetylenyl Radicals
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
NASA Astrophysics Data System (ADS)
Long, G. L.; Ji, H. Y.
1998-04-01
B(E2, L+2-->L) transitions in the sdg interacting boson model SU(3) limit are studied with a general E2 transition operator. Analytical expressions are obtained using a group theoretic method. It is found that when using transition operators of the form (d†g~+g†d~)2 or (g†g~)2, the B(E2, L+2-->L) values in the ground-state band have an L(L+3) dependent term. As L increases, the B(E2) values can be larger than the rigid rotor model value. Application to 236,238U is discussed.
Valence-band states in Bi2(Ca,Sr,La)3Cu2O8
NASA Astrophysics Data System (ADS)
Wells, B. O.; Lindberg, P. A. P.; Shen, Z.-X.; Dessau, D. S.; Spicer, W. E.; Lindau, I.; Mitzi, D. B.; Kapitulnik, A.
1989-09-01
We have used photoemission spectroscopy to examine the symmetry of the occupied states of the valence band for the La-doped superconductor Bi2(Ca,Sr,La)3Cu2O8. While the oxygen states near the bottom of the 7-eV wide valence band exhibit predominantly O 2pz symmetry, the states at the top of the valence band extending to the Fermi level are found to have primarily O 2px and O 2py character. We have also examined anomalous intensity enhancements in the valence-band features for photon energies near 18 eV. These enhancements, which occur at photon energies ranging from 15.8 to 18.0 eV for the different valence-band features, are not consistent with either simple final-state effects or direct O 2s transitions to unoccupied O 2p states.
Dynamics Near the Ground State for the Energy Critical Nonlinear Heat Equation in Large Dimensions
NASA Astrophysics Data System (ADS)
Collot, Charles; Merle, Frank; Raphaël, Pierre
2017-05-01
We consider the energy critical semilinear heat equation partial_tu = Δ u + |u|^{4/d-2}u, \\quad x \\in {R}^d and give a complete classification of the flow near the ground state solitary wave Q(x) = 1/(1+{|x|^2{d(d-2)})^{d-2/2}} in dimension {d ≥ 7}, in the energy critical topology and without radial symmetry assumption. Given an initial data {Q + ɛ_0} with {|\
Nuts and Bolts of the Ion Band State Theory
NASA Astrophysics Data System (ADS)
Chubb, Scott R.
2005-12-01
The nuts and bolts of our ion band state theory of low energy nuclear reactions (LENR's) in palladium-deuteride (PdD) and palladium-hydride (PdH) are the electrons that hold together or tear apart the bonds (or lack of bonds) between deuterons (d's) or protons (p's) and the host material. In PdDx and PdHx, this bonding is strongly correlated with loading. In ambient loading conditions (x ≲ 0.6), bonding inhibits ion band state occupation. As x → 1, slight increases and decreases in loading can induce "vibrations" (which have conventionally been thought to occur from phonons) that can induce potential losses or increases of p/d. Naive assumptions about phonons fail to include these losses and increases. These effects can occur because neither H or D has core electrons and because in either PdD or PdH, the electrons near the Fermi energy have negligible overlap with the nucleus of either D or H. In the past, implicitly, we have used these facts to justify our ion band state theory. Here, we present a more formal justification, based on the relationship between H(D) ion band states (IBS's) and H(D) phonons that includes a microscopic picture that explains why occupation of IBS's can occur in PdD and PdH and how this can lead to nuclear reactions.
Zarkevich, Nikolai A.; Johnson, Duane D.
2015-01-09
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP.more » In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.« less
NASA Astrophysics Data System (ADS)
Lees, R. M.; Xu, Li-Hong; Billinghurst, B. E.
2016-01-01
The C-S stretching fundamental band of 12CH332SH, the principal isotopologue of methyl mercaptan, has been investigated by Fourier transform infrared spectroscopy on the Far-Infrared beamline at the Canadian Light Source synchrotron. The band is centered around 710 cm-1 and shows well-resolved a-type parallel structure. Most of the A and E spectral sub-bands have been assigned up to K = 12 for the vt = 0 torsional state and K = 9 for the vt = 1 state, along with a smaller variety of sub-bands for vt = 2. C-S stretching energy term values have been determined employing known ground-state energies, and have been fitted to series expansions in powers of J(J + 1) to determine the substate origins. The origins have in turn been fitted to a Fourier model to characterize the oscillatory torsional energy structure of the C-S stretching state. The amplitude of oscillation of the vt = 0 torsional curves is significantly larger for the C-S stretch state compared to the ground state. A strategy devised to relate this amplitude to an effective torsional barrier height indicates a decrease of about 7% in the effective V3 for the C-S stretch. The vibrational frequency determined for the stretching fundamental from the Fourier fit is 710.3 cm-1. The C-S stretching manifold is crossed by excited vt = 4 torsional levels of the ground state, and strong torsion-vibrational resonant coupling is observed via perturbations in the spectrum together with forbidden sub-bands induced by mixing and intensity borrowing.
NASA Astrophysics Data System (ADS)
Chu, Chia-Ching; Huang, Hsien-Yu; Whang, Thou-Jen; Tsai, Chin-Chun
2018-03-01
Vibrational levels (v = 6-42) of the NaH C 1Σ+ state including the inner and outer wells and the near-dissociation region were observed by pulsed optical-optical double resonance fluorescence depletion spectroscopy. The absolute vibrational quantum number is identified by comparing the vibrational energy difference of this experiment with the ab initio calculations. The outer well with v up to 34 is analyzed using the Dunham expansion and a Rydberg-Klein-Rees (RKR) potential energy curve is constructed. A hybrid double-well potential combined with the RKR potential, the ab initio calculation, and a long-range potential is able to describe the whole NaH C 1Σ+ state including the higher vibrational levels (v = 35-42). The dissociation energy of the NaH C 1Σ+ state is determined to be De(C) = 6595.10 ± 5 cm-1 and then the dissociation energy of the NaH ground state De(X) = 15 807.87 ± 5 cm-1 can be derived.
Scaling behavior of ground-state energy cluster expansion for linear polyenes
NASA Astrophysics Data System (ADS)
Griffin, L. L.; Wu, Jian; Klein, D. J.; Schmalz, T. G.; Bytautas, L.
Ground-state energies for linear-chain polyenes are additively expanded in a sequence of terms for chemically relevant conjugated substructures of increasing size. The asymptotic behavior of the large-substructure limit (i.e., high-polymer limit) is investigated as a means of characterizing the rapidity of convergence and consequent utility of this energy cluster expansion. Consideration is directed to computations via: simple Hückel theory, a refined Hückel scheme with geometry optimization, restricted Hartree-Fock self-consistent field (RHF-SCF) solutions of fixed bond-length Parisier-Parr-Pople (PPP)/Hubbard models, and ab initio SCF approaches with and without geometry optimization. The cluster expansion in what might be described as the more "refined" approaches appears to lead to qualitatively more rapid convergence: exponentially fast as opposed to an inverse power at the simple Hückel or SCF-Hubbard levels. The substructural energy cluster expansion then seems to merit special attention. Its possible utility in making accurate extrapolations from finite systems to extended polymers is noted.
Novel solution of power law for γ-bands
NASA Astrophysics Data System (ADS)
Gupta, J. B.
The power law expression E = aIb offers a single-term formula with just two parameters for expressing the level energies in the spectra of even-Z even-N nuclei. Its application to ground band spectra for a wide range of nuclei has been demonstrated in our earlier works. Here, we extend its application to the rotational bands built on an excited state of K = 2 γ-vibration band and Kπ = 0 2+ beta band. A novel assumption of a virtual level with spin zero for γ-bands is made and its validity and use is illustrated. Here, the constancy of the parameters “b” and “a” with spin, offers a more realistic view of the dependence of the nuclear core deformation on spin, in the excited bands. Also, it enables a spinwise view, not available in the other energy fit expressions.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dawadi, Mahesh B.; Degliumberto, Lou; Perry, David S.
A high-throughput CW slit-jet apparatus coupled to a high-resolution FTIR was used to record the asymmetric NO stretch band of nitromethane. The b-type band, including torsionally excited states with m ≤ 3, has been assigned for Ka" ≤ 10, J" ≤ 20. The ground state combination differences derived from these assigned levels were fit with the RAM36 program to give an RMS deviation of 0.0006 cm-1. The band origin is 1583.0 (+/- 0.1) cm-1 and the torsional level spacing is nearly identical to that in the ground state. The upper state levels are split into multiplets by perturbations. A subsetmore » of the available upper state combination differences for m = 0, Ka' ≤ 7, J' ≤ 10 were fit with the same program, but with rather poorer precision (0.01 cm-1) than for the ground state.« less
NASA Astrophysics Data System (ADS)
Dawadi, Mahesh B.; Degliumberto, Lou; Perry, David S.; Mettee, Howard D.; Sams, Robert L.
2018-01-01
A high-throughput CW slit-jet apparatus coupled to a high-resolution FTIR was used to record the asymmetric NO stretch band of nitromethane. The b-type band, including torsionally excited states with m ≤ 3, has been assigned for Ka″ ≤ 10, J″ ≤ 20. The ground state combination differences derived from these assigned levels were fit with the RAM36 program to give an RMS deviation of 0.0006 cm-1. The band origin is 1583.0 (±0.1) cm-1 and the torsional level spacing is nearly identical to that in the ground state. The upper state levels are split into multiplets by perturbations. A subset of the available upper state combination differences for m = 0, Ka‧ ≤ 7, J‧ ≤ 10 were fit with the same program, but with rather poorer precision (0.01 cm-1) than for the ground state.
Ground-state properties of light kaonic nuclei signaling symmetry energy at high densities
NASA Astrophysics Data System (ADS)
Yang, Rongyao; Wei, Sina; Jiang, Weizhou
2018-01-01
A sensitive correlation between the ground-state properties of light kaonic nuclei and the symmetry energy at high densities is constructed under the framework of relativistic mean-field theory. Taking oxygen isotopes as an example, we see that a high-density core is produced in kaonic oxygen nuclei, due to the strongly attractive antikaon-nucleon interaction. It is found that the 1{S}1/2 state energy in the high-density core of kaonic nuclei can directly probe the variation of the symmetry energy at supranormal nuclear density, and a sensitive correlation between the neutron skin thickness and the symmetry energy at supranormal density is established directly. Meanwhile, the sensitivity of the neutron skin thickness to the low-density slope of the symmetry energy is greatly increased in the corresponding kaonic nuclei. These sensitive relationships are established upon the fact that the isovector potential in the central region of kaonic nuclei becomes very sensitive to the variation of the symmetry energy. These findings might provide another perspective to constrain high-density symmetry energy, and await experimental verification in the future. Supported by National Natural Science Foundation of China (11775049, 11275048) and the China Jiangsu Provincial Natural Science Foundation (BK20131286)
NASA Astrophysics Data System (ADS)
Sohail, Sara H.; Dahlberg, Peter D.; Allodi, Marco A.; Massey, Sara C.; Ting, Po-Chieh; Martin, Elizabeth C.; Hunter, C. Neil; Engel, Gregory S.
2017-10-01
In photosynthetic organisms, the pigment-protein complexes that comprise the light-harvesting antenna exhibit complex electronic structures and ultrafast dynamics due to the coupling among the chromophores. Here, we present absorptive two-dimensional (2D) electronic spectra from living cultures of the purple bacterium, Rhodobacter sphaeroides, acquired using gradient assisted photon echo spectroscopy. Diagonal slices through the 2D lineshape of the LH1 stimulated emission/ground state bleach feature reveal a resolvable higher energy population within the B875 manifold. The waiting time evolution of diagonal, horizontal, and vertical slices through the 2D lineshape shows a sub-100 fs intra-complex relaxation as this higher energy population red shifts. The absorption (855 nm) of this higher lying sub-population of B875 before it has red shifted optimizes spectral overlap between the LH1 B875 band and the B850 band of LH2. Access to an energetically broad distribution of excitonic states within B875 offers a mechanism for efficient energy transfer from LH2 to LH1 during photosynthesis while limiting back transfer. Two-dimensional lineshapes reveal a rapid decay in the ground-state bleach/stimulated emission of B875. This signal, identified as a decrease in the dipole strength of a strong transition in LH1 on the red side of the B875 band, is assigned to the rapid localization of an initially delocalized exciton state, a dephasing process that frustrates back transfer from LH1 to LH2.
Rohrdanz, Mary A; Martins, Katie M; Herbert, John M
2009-02-07
We introduce a hybrid density functional that asymptotically incorporates full Hartree-Fock exchange, based on the long-range-corrected exchange-hole model of Henderson et al. [J. Chem. Phys. 128, 194105 (2008)]. The performance of this functional, for ground-state properties and for vertical excitation energies within time-dependent density functional theory, is systematically evaluated, and optimal values are determined for the range-separation parameter, omega, and for the fraction of short-range Hartree-Fock exchange. We denote the new functional as LRC-omegaPBEh, since it reduces to the standard PBEh hybrid functional (also known as PBE0 or PBE1PBE) for a certain choice of its two parameters. Upon optimization of these parameters against a set of ground- and excited-state benchmarks, the LRC-omegaPBEh functional fulfills three important requirements: (i) It outperforms the PBEh hybrid functional for ground-state atomization energies and reaction barrier heights; (ii) it yields statistical errors comparable to PBEh for valence excitation energies in both small and medium-sized molecules; and (iii) its performance for charge-transfer excitations is comparable to its performance for valence excitations. LRC-omegaPBEh, with the parameters determined herein, is the first density functional that satisfies all three criteria. Notably, short-range Hartree-Fock exchange appears to be necessary in order to obtain accurate ground-state properties and vertical excitation energies using the same value of omega.
Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo
2012-11-13
The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.
NASA Astrophysics Data System (ADS)
Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro
2018-03-01
Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.
Laser-Induced Modification Of Energy Bands Of Transparent Solids
NASA Astrophysics Data System (ADS)
Gruzdev, Vitaly
2010-10-01
Laser-induced variations of electron energy bands of transparent solids significantly affect the initial stages of laser-induced ablation (LIA) influencing rates of ionization and light absorption by conduction-band electrons. We analyze fast variations with characteristic duration in femto-second time domain that include: 1) switching electron functions from bonding to anti-bonding configuration due to laser-induced ionization; 2) laser-driven oscillations of electrons in quasi-momentum space; and 3) direct distortion of the inter-atomic potential by electric field of laser radiation. Among those effects, the latter two have zero delay and reversibly modify band structure taking place from the beginning of laser action. They are of special interest due to their strong influence on the initial stage and threshold of laser ablation. The oscillations modify the electron-energy bands by adding pondermotive potential. The direct action of radiation's electric field leads to high-frequency Franz-Keldysh effect (FKE) spreading the allowed electron states into the forbidden-energy bands. FKE provides decrease of the effective band gap while the electron oscillations lead either to monotonous increase or oscillatory variations of the gap. We analyze the competition between those two opposite trends and their role in initiating LIA.
Does a 5/2 sup + -5/2 sup minus ground-state parity doublet exist in sup 229 Pa
DOE Office of Scientific and Technical Information (OSTI.GOV)
Grafen, V.; Ackermann, B.; Baltzer, H.
1991-11-01
The 1/2(530) decoupled band in {sup 229}Pa has been identified up to the 19/2{sup {minus}} level in ({ital p},{ital t}) and ({ital p},2{ital n}{gamma}) experiments. It is found that the 3/2{sup {minus}} band head has an excitation energy of 19(10) keV, and can thus not be identified with a 123 keV level observed in the {sup 229}U electron capture decay. This removes the evidence presented earlier for a spin-parity assignment of 5/2{sup +-}5/2{sup {minus}} to a proposed nearly degenerate ground-state doublet in {sup 229}Pa.
Dawadi, Mahesh B.; Degliumberto, Lou; Perry, David S.; ...
2017-08-10
We used a high-throughput CW slit-jet apparatus coupled to a high-resolution FTIR to record the asymmetric NO stretch band of nitromethane. The b-type band, including torsionally excited states with m ≤ 3, has been assigned for Ka" ≤ 10, J" ≤ 20. The ground state combination differences derived from these assigned levels were fit with the RAM36 program to give an RMS deviation of 0.0006 cm -1. The band origin is 1583.0 (±0.1) cm -1 and the torsional level spacing is nearly identical to that in the ground state. The upper state levels are split into multiplets by perturbations. Wemore » also fit a subset of the available upper state combination differences for m = 0, Ka' ≤ 7, J' ≤ 10 with the same program, but with rather poorer precision (0.01 cm -1) than for the ground state.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dawadi, Mahesh B.; Degliumberto, Lou; Perry, David S.
We used a high-throughput CW slit-jet apparatus coupled to a high-resolution FTIR to record the asymmetric NO stretch band of nitromethane. The b-type band, including torsionally excited states with m ≤ 3, has been assigned for Ka" ≤ 10, J" ≤ 20. The ground state combination differences derived from these assigned levels were fit with the RAM36 program to give an RMS deviation of 0.0006 cm -1. The band origin is 1583.0 (±0.1) cm -1 and the torsional level spacing is nearly identical to that in the ground state. The upper state levels are split into multiplets by perturbations. Wemore » also fit a subset of the available upper state combination differences for m = 0, Ka' ≤ 7, J' ≤ 10 with the same program, but with rather poorer precision (0.01 cm -1) than for the ground state.« less
Aytac, Y.; Olson, B. V.; Kim, J. K.; ...
2016-06-01
A set of seven InAs/InAsSb type-II superlattices (T2SLs) were designed to have speci c bandgap energies between 290 meV (4.3 m) and 135 meV (9.2 m) in order to study the e ects of the T2SL bandgap energy on the minority carrier lifetime. A temperature dependent optical pump-probe technique is used to measure the carrier lifetimes, and the e ect of a mid-gap defect level on the carrier recombination dynamics is reported. The Shockley-Read-Hall (SRH) defect state is found to be at energy of approximately -250 12 meV relative to the valence band edge of bulk GaSb for the entiremore » set of T2SL structures, even though the T2SL valence band edge shifts by 155 meV on the same scale. These results indicate that the SRH defect state in InAs/InAsSb T2SLs is singular and is nearly independent of the exact position of the T2SL bandgap or band edge energies. They also suggest the possibility of engineering the T2SL structure such that the SRH state is removed completely from the bandgap, a result that should signi cantly increase the minority carrier lifetime.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Aytac, Y.; Olson, B. V.; Kim, J. K.
A set of seven InAs/InAsSb type-II superlattices (T2SLs) were designed to have speci c bandgap energies between 290 meV (4.3 m) and 135 meV (9.2 m) in order to study the e ects of the T2SL bandgap energy on the minority carrier lifetime. A temperature dependent optical pump-probe technique is used to measure the carrier lifetimes, and the e ect of a mid-gap defect level on the carrier recombination dynamics is reported. The Shockley-Read-Hall (SRH) defect state is found to be at energy of approximately -250 12 meV relative to the valence band edge of bulk GaSb for the entiremore » set of T2SL structures, even though the T2SL valence band edge shifts by 155 meV on the same scale. These results indicate that the SRH defect state in InAs/InAsSb T2SLs is singular and is nearly independent of the exact position of the T2SL bandgap or band edge energies. They also suggest the possibility of engineering the T2SL structure such that the SRH state is removed completely from the bandgap, a result that should signi cantly increase the minority carrier lifetime.« less
Role of Electronic Structure In Ion Band State Theory of Low Energy Nuclear Reactions
NASA Astrophysics Data System (ADS)
Chubb, Scott
2004-03-01
The Nuts and Bolts of our Ion Band State (IBS) theory of low energy nuclear reactions (LENR's) in palladium-deuteride (PdD) and palladium-hydride (PdH) are the electrons that hold together or tear apart the bonds (or lack of bonds) between deuterons (d's) or protons (p's) and the host material. In PdDx and PdH_x, this bonding is strongly correlated with loading: in ambient loading conditions (x< 0. 6), the bonding in hibits IBS occupation. As x arrow 1, slight increases and decreases in loading can lead to vibrations (which have conventionally been thought to occur from phonons) that can induce potential losses or increases of p/d. Naive assumptions about phonons fail to include these losses and increases. These effects can occur because neither H or D has core electrons and because in either PdD or PdH, the electrons near the Fermi Energy have negligible overlap with the nucleus of either D or H. I use these ideas to develop a formal justification, based on a generalization of conventional band theory (Scott Chubb, "Semi-Classical Conduction of Charged and Neutral Particles in Finite Lattices," 2004 March Meeting."), for the idea that occupation of IBS's can occur and that this can lead to nuclear reactions.
Magnetic ground state and electronic structure of CeRu(2)Al(10).
Goraus, Jerzy; Ślebarski, Andrzej
2012-03-07
We present a combined theoretical and experimental study of the electronic structure for CeRu(2)Al(10) based on ab initio band structure calculations and x-ray photoemission spectroscopy (XPS) data. Our calculations were performed for the base unit cell and for the hypothetical unit cell which enables antiferromagnetic ordering. The stability of the magnetic phase was investigated within fixed spin moment calculations. When additional 4f correlations are not included in the LSDA C U approach, CeRu(2)Al(10) exhibits an unstable magnetic configuration with the difference in total energy per unit cell between the weakly magnetic state and the non-magnetic one of the order ~0.3 meV. We found that Coulomb correlations among 4f electrons, when they are included in the LSDA C U approach, stabilize the magnetic structure. In the weakly correlated system (small U) an antiferromagnetic (AFM) ground state with the lowest total energy is preferred. The situation is, however, the opposite when the 4f correlations are strong. In this case the ferromagnetic (FM) ground state is preferred. By comparing our calculations with the experimental data we conclude that the 4f correlations in CeRu(2)Al(10) are weak. We also carried out a structural relaxation of atomic positions within the Cmcm unit cell and we found that the Al atoms exhibit noticeable displacement from their positions known from x-ray diffraction (XRD) analysis.
New more accurate calculations of the ground state potential energy surface of H(3) (+).
Pavanello, Michele; Tung, Wei-Cheng; Leonarski, Filip; Adamowicz, Ludwik
2009-02-21
Explicitly correlated Gaussian functions with floating centers have been employed to recalculate the ground state potential energy surface (PES) of the H(3) (+) ion with much higher accuracy than it was done before. The nonlinear parameters of the Gaussians (i.e., the exponents and the centers) have been variationally optimized with a procedure employing the analytical gradient of the energy with respect to these parameters. The basis sets for calculating new PES points were guessed from the points already calculated. This allowed us to considerably speed up the calculations and achieve very high accuracy of the results.
Li, Anyang; Guo, Hua; Sun, Zhigang; Kłos, Jacek; Alexander, Millard H
2013-10-07
The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.
NASA Astrophysics Data System (ADS)
Hong, Joon Goo
Aggressive scaling of devices has continued to improve MOSFET transistor performance. As lateral device dimensions continue to decrease, gate oxide thickness must be scaled down. As one of the promising high k alternative gate oxide materials, HfO2 and its silicates were investigated to understand their direct tunneling behavior by studying band offset energies with spectroscopy and electrical characterization. Local bonding change of remote plasma deposited (HfO2)x(SiO 2)1-x alloys were characterized by Fourier transform infrared (FTIR) spectroscopy, x-ray photoelectron spectroscopy (XPS), and Auger electron spectroscopy (AES) as a function of alloy composition, x. Two different precursors with Hf Nitrato and Hf-tert-butoxide were tested to have amorphous deposition. Film composition was determined off-line by Rutherford backscattering spectroscopy (RBS) and these results were calibrated with on-line AES. As deposited Hf-silicate alloys were characterized by off-line XPS and AES for their chemical shifts interpreting with a partial charge transfer model as well as coordination changes. Sigmoidal dependence of valence band offset energies was observed. Hf 5d* state is fixed at the bottom of the conduction band and located at 1.3 +/- 0.2 eV above the top of the Si conduction band as a conduction band offset by x-ray absorption spectroscopy (XAS). Optical band gap energy changes were observed with vacuum ultra violet spectroscopic ellipsometry (VUVSE) to verify compositional dependence of conduction and valence band offset energy changes. 1 nm EOT normalized tunneling current with Wentzel-Kramer-Brillouin (WKB) simulation based on the band offset study and Franz two band model showed the minimum at the intermediate composition matching with the experimental data. Non-linear trend in tunneling current was observed because the increases in physical thickness were mitigated by reductions in band offset energies and effective mass for tunneling. C-V curves were compared
Ultrafast laser-induced modifications of energy bands of non-metal crystals
NASA Astrophysics Data System (ADS)
Gruzdev, Vitaly
2009-10-01
Ultrafast laser-induced variations of electron energy bands of transparent solids significantly influence ionization and conduction-band electron absorption driving the initial stage of laser-induced damage (LID). The mechanisms of the variations are attributed to changing electron functions from bonding to anti-bonding configuration via laser-induced ionization; laser-driven electron oscillations in quasi-momentum space; and direct distortion of the inter-atomic potential by electric field of laser radiation. The ionization results in the band-structure modification via accumulation of broken chemical bonds between atoms and provides significant contribution to the overall modification only when enough excited electrons are accumulated in the conduction band. The oscillations are associated with modification of electron energy by pondermotive potential of the oscillations. The direct action of radiation's electric field leads to specific high-frequency Franz-Keldysh effect (FKE) spreading the allowed electron states into the bands of forbidden energy. Those processes determine the effective band gap that is a laser-driven energy gap between the modified electron energy bands. Among those mechanisms, the latter two provide reversible band-structure modification that takes place from the beginning of the ionization and are, therefore, of special interest due to their strong influence on the initial stage of the ionization. The pondermotive potential results either in monotonous increase or oscillatory variations of the effective band gap that has been taken into account in some ionization models. The classical FKE provides decrease of the band gap. We analyzing the competition between those two opposite trends of the effective-band-gap variations and discuss applications of those effects for considerations of the laser-induced damage and its threshold in transparent solids.
Ground and excited state dissociation dynamics of ionized 1,1-difluoroethene.
Gridelet, E; Dehareng, D; Locht, R; Lorquet, A J; Lorquet, J C; Leyh, B
2005-09-22
The kinetic energy release distributions (KERDs) for the fluorine atom loss from the 1,1-difluoroethene cation have been recorded with two spectrometers in two different energy ranges. A first experiment uses dissociative photoionization with the He(I) and Ne(I) resonance lines, providing the ions with a broad internal energy range, up to 7 eV above the dissociation threshold. The second experiment samples the metastable range, and the average ion internal energy is limited to about 0.2 eV above the threshold. In both energy domains, KERDs are found to be bimodal. Each component has been analyzed by the maximum entropy method. The narrow, low kinetic energy components display for both experiments the characteristics of a statistical, simple bond cleavage reaction: constraint equal to the square root of the fragment kinetic energy and ergodicity index higher than 90%. Furthermore, this component is satisfactorily accounted for in the metastable time scale by the orbiting transition state theory. Potential energy surfaces corresponding to the five lowest electronic states of the dissociating 1,1-C2H2F2+ ion have been investigated by ab initio calculations at various levels. The equilibrium geometry of these states, their dissociation energies, and their vibrational wavenumbers have been calculated, and a few conical intersections between these surfaces have been identified. It comes out that the ionic ground state X2B1 is adiabatically correlated with the lowest dissociation asymptote. Its potential energy curve increases in a monotonic way along the reaction coordinate, giving rise to the narrow KERD component. Two states embedded in the third photoelectron band (B2A1 at 15.95 eV and C2B2 at 16.17 eV) also correlate with the lowest asymptote at 14.24 eV. We suggest that their repulsive behavior along the reaction coordinate be responsible for the KERD high kinetic energy contribution.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nishio, Yui; Yamaguchi, Satoshi; Yamazaki, Youichi
2013-12-04
We determined rigorously the energy states of a two-dimensional electron gas (2DEG) in high electron mobility transistors (HEMTs) with a pseudomorphically strained InAs channel (InAs PHEMTs) taking into account the non-parabolicity of the conduction band for InAs. The sheet carrier concentration of 2DEG for the non-parabolic energy band was about 50% larger than that for the parabolic energy band and most of the electrons are confined strongly in the InAs layer. In addition, the threshold voltage for InAs PHEMTs was about 0.21 V lower than that for conventional InGaAs HEMTs.
Saltiel, J; Dmitrenko, O; Pillai, Z S; Klima, R; Wang, S; Wharton, T; Huang, Z-N; van de Burgt, L J; Arranz, J
2008-05-01
Relative energies of the ground state isomers of 1,4-diphenyl-1,3-butadiene (DPB) are determined from the temperature dependence of equilibrium isomer compositions obtained with the use of diphenyl diselenide as catalyst. Temperature and concentration effects on photostationary states and isomerization quantum yields with biacetyl or fluorenone as triplet sensitizers with or without the presence of O(2), lead to significant modification of the proposed DPB triplet potential energy surface. Quantum yields for ct-DPB formation from tt-DPB increase with [tt-DPB] revealing a quantum chain process in the tt --> ct direction, as had been observed for the ct --> tt direction, and suggesting an energy minimum at the (3)ct* geometry. They confirm the presence of planar and twisted isomeric triplets in equilibrium (K), with energy transfer from planar or quasi-planar geometries (quantum chain events from tt and ct triplets) and unimolecular decay (k(d)) from twisted geometries. Starting from cc-DPB, varphi(cc-->tt) increases with increasing [cc-DPB] whereas varphi(cc-->ct) is relatively insensitive to concentration changes. The concentration and temperature dependencies of the decay rate constants of DPB triplets in cyclohexane are consistent with the mechanism deduced from the photoisomerization quantum yields. The experimental DeltaH between (3)tt-DPB* and (3)tp-DPB*, 2.7 kcal mol(-1), is compared with the calculated energy difference [DFT with B3LYP/6-31+G(d,p) basis set]. Use of the calculated DeltaS = 4.04 eu between the two triplets gives k(d) = (2.4-6.4) x 10(7) s(-1), close to 1.70 x 10(7) s(-1), the value for twisted stilbene triplet decay. Experimental and calculated relative energies of DPB isomers on the ground and triplet state surfaces agree and theory is relied upon to deduce structural characteristics of the equilibrated conformers in the DPB triplet state.
Energy bands and acceptor binding energies of GaN
NASA Astrophysics Data System (ADS)
Xia, Jian-Bai; Cheah, K. W.; Wang, Xiao-Liang; Sun, Dian-Zhao; Kong, Mei-Ying
1999-04-01
The energy bands of zinc-blende and wurtzite GaN are calculated with the empirical pseudopotential method, and the pseudopotential parameters for Ga and N atoms are given. The calculated energy bands are in agreement with those obtained by the ab initio method. The effective-mass theory for the semiconductors of wurtzite structure is established, and the effective-mass parameters of GaN for both structures are given. The binding energies of acceptor states are calculated by solving strictly the effective-mass equations. The binding energies of donor and acceptor are 24 and 142 meV for the zinc-blende structure, 20 and 131, and 97 meV for the wurtzite structure, respectively, which are consistent with recent experimental results. It is proposed that there are two kinds of acceptor in wurtzite GaN. One kind is the general acceptor such as C, which substitutes N, which satisfies the effective-mass theory. The other kind of acceptor includes Mg, Zn, Cd, etc., the binding energy of these acceptors is deviated from that given by the effective-mass theory. In this report, wurtzite GaN is grown by the molecular-beam epitaxy method, and the photoluminescence spectra were measured. Three main peaks are assigned to the donor-acceptor transitions from two kinds of acceptors. Some of the transitions were identified as coming from the cubic phase of GaN, which appears randomly within the predominantly hexagonal material.
Nature of ground and electronic excited states of higher acenes
Yang, Yang; Yang, Weitao
2016-01-01
Higher acenes have drawn much attention as promising organic semiconductors with versatile electronic properties. However, the nature of their ground state and electronic excited states is still not fully clear. Their unusual chemical reactivity and instability are the main obstacles for experimental studies, and the potentially prominent diradical character, which might require a multireference description in such large systems, hinders theoretical investigations. Here, we provide a detailed answer with the particle–particle random-phase approximation calculation. The 1Ag ground states of acenes up to decacene are on the closed-shell side of the diradical continuum, whereas the ground state of undecacene and dodecacene tilts more to the open-shell side with a growing polyradical character. The ground state of all acenes has covalent nature with respect to both short and long axes. The lowest triplet state 3B2u is always above the singlet ground state even though the energy gap could be vanishingly small in the polyacene limit. The bright singlet excited state 1B2u is a zwitterionic state to the short axis. The excited 1Ag state gradually switches from a double-excitation state to another zwitterionic state to the short axis, but always keeps its covalent nature to the long axis. An energy crossing between the 1B2u and excited 1Ag states happens between hexacene and heptacene. Further energetic consideration suggests that higher acenes are likely to undergo singlet fission with a low photovoltaic efficiency; however, the efficiency might be improved if a singlet fission into multiple triplets could be achieved. PMID:27528690
The ground state infrared spectrum of the MnH radical ( 7Σ) from diode laser spectroscopy
NASA Astrophysics Data System (ADS)
Urban, Rolf-Dieter; Jones, Harold
1989-11-01
The infrared spectrum of the manganese hydride radical ( 55MnH) in its ground electronic state ( 7Σ) has been observed using a diode laser spectrometer. The wavenumbers of twelve transitions of the v=1→0 band, five of the v=2→1 band and seven of the v=3→2 band have been measured with a nominal accuracy of ±0.001 cm -1. Coupling between the electronic spin ( S=3) and the overall molecular rotation causes each ro-vibrational transition with N>3 to be split (γ splitting) into seven components each separated by a few hundredths of a wavenumber. In most cases the complete structure was resolved. Correction terms arising from spin-spin coupling had to be included in the analysis. This work has produced the most accurate set of ground-state parameters available for MnH.
Stabilities and defect-mediated lithium-ion conduction in a ground state cubic Li 3 N structure
Nguyen, Manh Cuong; Hoang, Khang; Wang, Cai-Zhuang; ...
2016-01-07
A stable ground state structure with cubic symmetry of Li 3N (c-Li 3N) is found by ab initio initially symmetric random-generated crystal structure search method. Gibbs free energy, calculated within quasi-harmonic approximation, shows that c-Li 3N is the ground state structure for a wide range of temperature. The c-Li 3N structure has a negative thermal expansion coefficient at temperatures lower than room temperature, due mainly to two transverse acoustic phonon modes. This c-Li 3N phase is a semiconductor with an indirect band gap of 1.90 eV within hybrid density functional calculation. We also investigate the migration and energetics of nativemore » point defects in c-Li 3N, including lithium and nitrogen vacancies, interstitials, and anti-site defects. Lithium interstitials are found to have a very low migration barrier (~0.12 eV) and the lowest formation energy among all possible defects. Thus, the ionic conduction in c-Li 3N is expected to occur via an interstitial mechanism, in contrast to that in the well-known α-Li 3N phase which occurs via a vacancy mechanism.« less
Nature of the valence band states in Bi2(Ca, Sr, La)3Cu2O8
NASA Astrophysics Data System (ADS)
Wells, B. O.; Lindberg, P. A. P.; Shen, Z.-X.; Dessau, D. S.; Spicer, W. E.; Lindau, I.; Mitzi, D. B.; Kapitulnik, A.
1990-01-01
We have used photoemission spectroscopy to examine the symmetry of the occupied states of the valence band for the La doped superconductor Bi2(Ca, Sr, La)3Cu2O8. While the oxygen states near the bottom of the 7 eV wide valence band exhibit predominantly O 2pz symmetry, the states at the top of the valence band extending to the Fermi level are found to have primarily O 2px and O 2py character. We have also examined anomalous intensity enhancements in the valence band feature for photon energies near 18 eV. These enhancements, which occur at photon energies ranging from 15.8 to 18.0 eV for the different valence band features, are not consistent with either simple final state effects or direct O2s transitions to unoccupied O2p states.
NASA Astrophysics Data System (ADS)
Keutsch, Frank N.; Fellers, Ray S.; Viant, Mark R.; Saykally, Richard J.
2001-03-01
We report the first high resolution spectrum of a librational vibration for a water cluster. Four parallel bands of (H2O)3 were measured between 510 and 525 cm-1 using diode laser vibration-rotation-tunneling (VRT) spectroscopy. The bands lie in the "librational band" region of liquid water and are assigned to the nondegenerate out of plane librational vibration. The observation of at least three distinct bands within 8 cm-1 originating in the vibrational ground state is explained by a dramatically increased splitting of the rovibrational levels relative to the ground state by bifurcation tunneling and is indicative of a greatly reduced barrier height in the excited state. This tunneling motion is of special significance, as it is the lowest energy pathway for breaking and reforming of hydrogen bonds, a salient aspect of liquid water dynamics.
Hrovat, David; Hou, Gao-Lei; Chen, Bo; ...
2015-11-13
The CO 3 radical anion (CO 3 •–) has been formed by electrospraying carbonate dianion (CO 3 2–) into the gas phase. The negative ion photoelectron (NIPE) spectrum of CO 3 •– shows that, unlike trimethylenemethane [C(CH 2) 3], carbontrioxide (CO 3) has a singlet ground state. From the NIPE spectrum, the electron affinity of CO 3 was determined to be EA = 4.06 ± 0.03 eV, and the singlet-triplet energy difference was found to be ΔEST = - 17.8 ± 0.9 kcal/mol. B3LYP, CCSD(T), and CASPT2 calculations all find that the two lowest triplet states of CO 3 aremore » very close in energy, a prediction that is confirmed by the relative intensities of the bands in the NIPE spectrum of CO 3 •–. The 560 cm -1 vibrational progression, seen in the low energy region of the triplet band, enables the identification of the lowest, Jahn-Teller-distorted, triplet state as 3A 1, in which both unpaired electrons reside in σ MOs, rather than 3A 2, in which one unpaired electron occupies the b 2 σ MO, and the other occupies the b 1 π MO.« less
NASA Astrophysics Data System (ADS)
Adame, J.; Warzel, S.
2015-11-01
In this note, we use ideas of Farhi et al. [Int. J. Quantum. Inf. 6, 503 (2008) and Quantum Inf. Comput. 11, 840 (2011)] who link a lower bound on the run time of their quantum adiabatic search algorithm to an upper bound on the energy gap above the ground-state of the generators of this algorithm. We apply these ideas to the quantum random energy model (QREM). Our main result is a simple proof of the conjectured exponential vanishing of the energy gap of the QREM.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Adame, J.; Warzel, S., E-mail: warzel@ma.tum.de
In this note, we use ideas of Farhi et al. [Int. J. Quantum. Inf. 6, 503 (2008) and Quantum Inf. Comput. 11, 840 (2011)] who link a lower bound on the run time of their quantum adiabatic search algorithm to an upper bound on the energy gap above the ground-state of the generators of this algorithm. We apply these ideas to the quantum random energy model (QREM). Our main result is a simple proof of the conjectured exponential vanishing of the energy gap of the QREM.
Investigation of high spin states in 133Cs
NASA Astrophysics Data System (ADS)
Xu, Q.; Xiao, Z. G.; Zhu, S. J.; Qi, C.; Jia, H.; Qi, B.; Wang, R. S.; Cheng, W. J.; Zhang, Y.; Yi, H.; Lü, L. M.; Wang, Y. J.; Li, H. J.; Huang, Y.; Zhang, Z.; Wu, X. G.; Li, C. B.; Zheng, Y.; Chen, Q. M.; Zhou, W. K.; Li, G. S.
2018-05-01
High spin states in 133Cs nucleus have been studied with the reaction 130Te (7Li, 4n) at a beam energy of 38 MeV. The level scheme has been expanded with spin up to 31/2 \\hbar. Compared with a recent paper, ground state band and other two collective band structures at lower spin states have been confirmed. Another collective band structure at higher spin states as well as some levels and transitions are updated. Compared with the experimental data, large-scale shell model and tilted axis cranking model calculations have been carried out. The results show that the band-head configuration of yrast band based on 7/2+ ground state and the side band built on the 5/2+ state are a pair of pseudospin partner states with π \\tilde{f}_{7/2,5/2}. The negative parity band based on 1071.5 keV level originates from π h_{11/2} orbital. Another band built on 2642.9 keV level at high spin states has been proposed with oblate deformation. Other characteristics for these bands were also discussed.
Energy-banded ions in Saturn's magnetosphere
NASA Astrophysics Data System (ADS)
Thomsen, M. F.; Badman, S. V.; Jackman, C. M.; Jia, X.; Kivelson, M. G.; Kurth, W. S.
2017-05-01
Using data from the Cassini Plasma Spectrometer ion mass spectrometer, we report the first observation of energy-banded ions at Saturn. Observed near midnight at relatively high magnetic latitudes, the banded ions are dominantly H+, and they occupy the range of energies typically associated with the thermal pickup distribution in the inner magnetosphere (L < 10), but their energies decline monotonically with increasing radial distance (or time or decreasing latitude). Their pitch angle distribution suggests a source at low (or slightly southern) latitudes. The band energies, including their pitch angle dependence, are consistent with a bounce-resonant interaction between thermal H+ ions and the standing wave structure of a field line resonance. There is additional evidence in the pitch angle dependence of the band energies that the particles in each band may have a common time of flight from their most recent interaction with the wave, which may have been at slightly southern latitudes. Thus, while the particles are basically bounce resonant, their energization may be dominated by their most recent encounter with the standing wave.
NASA Astrophysics Data System (ADS)
Chubukov, Andrey V.; Eremin, Ilya; Efremov, Dmitri V.
2016-05-01
We analyze the interplay between superconductivity and the formation of bound pairs of fermions (BCS-BEC crossover) in a 2D model of interacting fermions with small Fermi energy EF and weak attractive interaction, which extends to energies well above EF. The 2D case is special because a two-particle bound state forms at arbitrary weak interaction, and already at weak coupling, one has to distinguish between the bound-state formation and superconductivity. We briefly review the situation in the one-band model and then consider two different two-band models: one with one hole band and one electron band and another with two hole or two electron bands. In each case, we obtain the bound-state energy 2 E0 for two fermions in a vacuum and solve the set of coupled equations for the pairing gaps and the chemical potentials to obtain the onset temperature of the pairing Tins and the quasiparticle dispersion at T =0 . We then compute the superfluid stiffness ρs(T =0 ) and obtain the actual Tc. For definiteness, we set EF in one band to be near zero and consider different ratios of E0 and EF in the other band. We show that at EF≫E0 , the behavior of both two-band models is BCS-like in the sense that Tc≈Tins≪EF and Δ ˜Tc . At EF≪E0 , the two models behave differently: in the model with two hole/two electron bands, Tins˜E0/lnE/0EF , Δ ˜(E0EF) 1 /2 , and Tc˜EF , like in the one-band model. In between Tins and Tc, the system displays a preformed pair behavior. In the model with one hole and one electron bands, Tc remains of order Tins, and both remain finite at EF=0 and of the order of E0. The preformed pair behavior still does exist in this model because Tc is numerically smaller than Tins. For both models, we reexpress Tins in terms of the fully renormalized two-particle scattering amplitude by extending to the two-band case (the method pioneered by Gorkov and Melik-Barkhudarov back in 1961). We apply our results for the model with a hole and an electron band to
Energy dependence of the band-limited noise in black hole X-ray binaries★
NASA Astrophysics Data System (ADS)
Stiele, H.; Yu, W.
2015-10-01
Black hole low-mass X-ray binaries show a variety of variability features, which manifest as narrow peak-like structures superposed on broad noise components in power density spectra in the hard X-ray emission. In this work, we study variability properties of the band-limited noise component during the low-hard state for a sample of black hole X-ray binaries. We investigate the characteristic frequency and amplitude of the band-limited noise component and study covariance spectra. For observations that show a noise component with a characteristic frequency above 1 Hz in the hard energy band (4-8 keV), we found this very same component at a lower frequency in the soft band (1-2 keV). This difference in characteristic frequency is an indication that while both the soft and the hard band photons contribute to the same band-limited noise component, which likely represents the modulation of the mass accretion rate, the origin of the soft photons is actually further away from the black hole than the hard photons. Thus, the soft photons are characterized by larger radii, lower frequencies and softer energies, and are probably associated with a smaller optical depth for Comptonization up-scattering from the outer layer of the corona, or suggest a temperature gradient of the corona. We interpret this energy dependence within the picture of energy-dependent power density states as a hint that the contribution of the up-scattered photons originating in the outskirts of the Comptonizing corona to the overall emission in the soft band is becoming significant.
A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang, Hanquan, E-mail: hanquan.wang@gmail.com; Yunnan Tongchang Scientific Computing and Data Mining Research Center, Kunming, Yunnan Province, 650221
In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can bemore » computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.« less
Entropy of the Bose-Einstein-condensate ground state: Correlation versus ground-state entropy
NASA Astrophysics Data System (ADS)
Kim, Moochan B.; Svidzinsky, Anatoly; Agarwal, Girish S.; Scully, Marlan O.
2018-01-01
Calculation of the entropy of an ideal Bose-Einstein condensate (BEC) in a three-dimensional trap reveals unusual, previously unrecognized, features of the canonical ensemble. It is found that, for any temperature, the entropy of the Bose gas is equal to the entropy of the excited particles although the entropy of the particles in the ground state is nonzero. We explain this by considering the correlations between the ground-state particles and particles in the excited states. These correlations lead to a correlation entropy which is exactly equal to the contribution from the ground state. The correlations themselves arise from the fact that we have a fixed number of particles obeying quantum statistics. We present results for correlation functions between the ground and excited states in a Bose gas, so as to clarify the role of fluctuations in the system. We also report the sub-Poissonian nature of the ground-state fluctuations.
Earthquake Ground Motion Simulations in the Central United States
NASA Astrophysics Data System (ADS)
Ramirez Guzman, L.; Boyd, O. S.; Hartzell, S.; Williams, R. A.
2010-12-01
The Central United States (CUS) includes two of the major seismic zones east of the Rockies: the New Madrid and Wabash Valley Seismic Zones. The winter 1811-1812 New Madrid Seismic Zone (NMSZ) events were the largest intraplate sequence ever recorded in the United States. Together with their aftershocks, these earthquakes produced large areas of liquefaction, new lakes, and landslides in the region. Seismicity in the early 1800’s was dominated by the NMSZ activity, although three low magnitude 5 earthquakes occurred in the last 40 years in the Wabash Valley Seismic Zone (WVSZ). The population and infrastructure of the CUS have drastically changed from that of the early nineteenth century, and a large earthquake would now cause significant casualties and economic losses within the country’s heartland. In this study we present three sets of numerical simulations depicting earthquakes in the region. These hypothetical ruptures are located on the Reelfoot fault and the southern axial arm of the NMSZ and in the WVSZ. Our broad-band synthetic ground motions are calculated following the Liu et al. (2006) hybrid method. Using a finite element solver we calculate low frequency ground motion (< 1 Hz) which accounts for the heterogeneity and low velocity soils of the region by using a recently developed seismic velocity model (CUSVM1) and a minimum shear wave velocity of 300 m/s. The broad-band ground motions are then generated by combining high frequency synthetics computed in a 1D velocity model with the low frequency motions at a crossover frequency of 1 Hz. We primarily discuss the basin effects produced by the Mississippi embayment and investigate the effects of hypocentral location and slip distribution on ground motions in densely populated areas within the CUS.
Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol
2016-11-04
We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses.
Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol
2016-01-01
We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses. PMID:27812035
The Hyperfine Structure of the Ground State in the Muonic Helium Atoms
NASA Astrophysics Data System (ADS)
Aznabayev, D. T.; Bekbaev, A. K.; Korobov, V. I.
2018-05-01
Non-relativistic ionization energies 3He2+μ-e- and 4He2+μ-e- of helium-muonic atoms are calculated for ground states. The calculations are based on the variational method of the exponential expansion. Convergence of the variational energies is studied by an increasing of a number of the basis functions N. This allows to claim that the obtained energy values have 26 significant digits for ground states. With the obtained results we calculate hyperfine splitting of the muonic helium atoms.
High-spin states and possible "stapler" band in 115In
NASA Astrophysics Data System (ADS)
Chen, Z. Q.; Wang, S. Y.; Liu, L.; Zhang, P.; Jia, H.; Qi, B.; Wang, S.; Sun, D. P.; Liu, C.; Li, Z. Q.; Wu, X. G.; Li, G. S.; He, C. Y.; Zheng, Y.; Zhu, L. H.
2015-04-01
High-spin states of 115In have been studied using the 114Cd (7Li,α 2 n ) reaction at a beam energy of 48 MeV. A total of 13 new transitions have been observed and added to the level scheme of 115In. Most of the states in 115In can be interpreted in terms of the weak coupling of a g9 /2 proton hole to the core states of 116Sn or a g7 /2 proton to the core states of 114Cd. A Δ I =1 band with the π (g9/2) -1⊗ν (h11/2) 2 configuration was suggested as an oblate band built on the "stapler" mechanism with the aid of the tilted axis cranking model based on covariant density functional theory.
NASA Astrophysics Data System (ADS)
García Bermúdez, G.; Baktash, C.; Lister, C. J.; Cardona, M. A.
1988-08-01
Multiple-particle γ-ray coincidence techniques have been used to establish the high spin structure of 76Rb. Two ΔI=1 bands were found built on the Iπ=1- ground state and on the Iπ=(4+) isomeric state at 316.8 keV energy. Systematic of positive parity bands seen in the Br-Kr-Rb isotones with N=39 and 41 is discussed.
NASA Technical Reports Server (NTRS)
Salter, Latasha M.; Chaban, Galina M.; Kwak, Dochan (Technical Monitor)
2002-01-01
Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.
Ground-Based Radiometric Measurements of Slant Path Attenuation in the V/W Bands
2016-04-01
GROUND-BASED RADIOMETRIC MEASUREMENTS OF SLANT PATH ATTENUATION IN THE V/W BANDS APRIL 2016 FINAL TECHNICAL REPORT APPROVED FOR PUBLIC RELEASE...2. REPORT TYPE FINAL TECHNICAL REPORT 3. DATES COVERED (From - To) OCT 2012 – SEP 2015 4. TITLE AND SUBTITLE GROUND-BASED RADIOMETRIC MEASUREMENTS ...SUPPLEMENTARY NOTES 14. ABSTRACT Ground-based radiometric techniques were applied to measure the slant path attenuation cumulative distribution function to
Modelling Ground Based X- and Ku-Band Observations of Tundra Snow
NASA Astrophysics Data System (ADS)
Kasurak, A.; King, J. M.; Kelly, R. E.
2012-12-01
As part of a radar-based remote sensing field experiment in Churchill, Manitoba ground based Ku- and X-band scatterometers were deployed to observe changing tundra snowpack conditions from November 2010 to March 2011. The research is part of the validation effort for the Cold Regions Hydrology High-resolution Observatory (CoReH2O) mission, a candidate in the European Space Agency's Earth Explorer program. This paper focuses on the local validation of the semi-empirical radiative transfer (sRT) model proposed for use in snow property retrievals as part of the CoReH2O mission. In this validation experiment, sRT was executed in the forward mode, simulating backscatter to assess the ability of the model. This is a necessary precursor to any inversion attempt. Two experiments are considered, both conducted in a hummocky tundra environment with shallow snow cover. In both cases, scatterometer observations were acquired over a field of view of approximately 10 by 20 meters. In the first experiment, radar observations were made of a snow field and then repeated after the snow had been removed. A ground-based scanning LiDAR system was used to characterize the spatial variability of snow depth through measurements of the snow and ground surface. Snow properties were determined in the field of view from two snow pits, 12 density core measurements, and Magnaprobe snow depth measurements. In the second experiment, a site was non-destructively observed from November through March, with snow properties measured out-of-scene, to characterize the snow evolution response. The model results from sRT fit the form of the observations from the two scatterometer field experiments but do not capture the backscatter magnitude. A constant offset for the season of 5 dB for X-band co- and cross-polarization response was required to match observations, in addition to a 3 dB X- and Ku-band co-polarization offset after the 6th of December. To explain these offsets, it is recognized that the two
Ground-state and Thermodynamic Properties of an S = 1 Kitaev Model
NASA Astrophysics Data System (ADS)
Koga, Akihisa; Tomishige, Hiroyuki; Nasu, Joji
2018-06-01
We study the ground-state and thermodynamic properties of an S = 1 Kitaev model. We first clarify the existence of global parity symmetry in addition to the local symmetry on each plaquette, which enables us to perform large-scale calculations on up to 24 sites. It is found that the ground state should be singlet, and its energy is estimated as E/N ˜ -0.65J, where J is the Kitaev exchange coupling. We find that the lowest excited state belongs to the same subspace as the ground state, and that the gap decreases monotonically with increasing system size, which suggests that the ground state of the S = 1 Kitaev model is gapless. Using the thermal pure quantum states, we clarify the finite temperature properties characteristic of the Kitaev models with S ≤ 2.
Antibonding ground state of adatom molecules in bulk Dirac semimetals
NASA Astrophysics Data System (ADS)
Marques, Y.; Obispo, A. E.; Ricco, L. S.; de Souza, M.; Shelykh, I. A.; Seridonio, A. C.
2017-07-01
The ground state of the diatomic molecules in nature is inevitably bonding, and its first excited state is antibonding. We demonstrate theoretically that, for a pair of distant adatoms placed buried in three-dimensional-Dirac semimetals, this natural order of the states can be reversed and an antibonding ground state occurs at the lowest energy of the so-called bound states in the continuum. We propose an experimental protocol with the use of a scanning tunneling microscope tip to visualize the topographic map of the local density of states on the surface of the system to reveal the emerging physics.
Low energy collisions of spin-polarized metastable argon atoms with ground state argon atoms
NASA Astrophysics Data System (ADS)
Taillandier-Loize, T.; Perales, F.; Baudon, J.; Hamamda, M.; Bocvarski, V.; Ducloy, M.; Correia, F.; Fabre, N.; Dutier, G.
2018-04-01
The collision between a spin-polarized metastable argon atom in Ar* (3p54s, 3P2, M = +2) state slightly decelerated by the Zeeman slower-laser technique and a co-propagating thermal ground state argon atom Ar (3p6, 1S0), both merged from the same supersonic beam, but coming through adjacent slots of a rotating disk, is investigated at the center of mass energies ranging from 1 to 10 meV. The duration of the laser pulse synchronised with the disk allows the tuning of the relative velocity and thus the collision energy. At these sub-thermal energies, the ‘resonant metastability transfer’ signal is too small to be evidenced. The explored energy range requires using indiscernibility amplitudes for identical isotopes to have a correct interpretation of the experimental results. Nevertheless, excitation transfers are expected to increase significantly at much lower energies as suggested by previous theoretical predictions of potentials 2g(3P2) and 2u(3P2). Limits at ultra-low collisional energies of the order of 1 mK (0.086 μeV) or less, where gigantic elastic cross sections are expected, will also be discussed. The experimental method is versatile and could be applied using different isotopes of Argon like 36Ar combined with 40Ar, as well as other rare gases among which Krypton should be of great interest thanks to the available numerous isotopes present in a natural gas mixture.
NASA Astrophysics Data System (ADS)
Konno, R.; Hatayama, N.; Chaudhury, R.
2014-04-01
We investigated the pressure coefficients of the superconducting order parameters at the ground state of ferromagnetic superconductors based on the microscopic single band model by Linder et al. The superconducting gaps (i) similar to the ones seen in the thin film of A2 phase in liquid 3He and (ii) with the line node were used. This study shows that we would be able to estimate the pressure coefficients of the superconducting and magnetic order parameters at the ground state of ferromagnetic superconductors.
Nuclear ground-state masses and deformations: FRDM(2012)
Moller, P.; Sierk, A. J.; Ichikawa, T.; ...
2016-03-25
Here, we tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from 16O to A=339. The calculations are based on the finite-range droplet macroscopic and the folded-Yukawa single-particle microscopic nuclear-structure models, which are completely specified. Relative to our FRDM(1992) mass table in Möller et al. (1995), the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensivemore » and more accurate experimental mass data base now available allow us to determine one additional macroscopic-model parameter, the density-symmetry coefficient LL, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some highly deformed shapes occurring in fission, because some effects are derived in terms of perturbations around a sphere, we only adjust its macroscopic parameters to ground-state masses.« less
NASA Astrophysics Data System (ADS)
Ng, L. L.; Tan, T. L.
2016-06-01
The Fourier transform infrared (FTIR) spectrum of the c-type ν8 band of 13C2HD3 was recorded for the first time at a unapodized resolution of 0.0063 cm-1 in the wavenumber region of 830-1000 cm-1. Through the fitting of a total of 1057 assigned infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation, rovibrational constants for the upper state (v8 = 1) up to five quartic centrifugal distortion terms were derived for the first time with a root-mean-square (rms) deviation of 0.00073 cm-1. The band center of ν8 of 13C2HD3 was found to be 913.011021(55) cm-1. Ground state rovibrational constants up to five quartic terms of 13C2HD3 were also determined from a fit of 453 ground state combination-differences from the present infrared measurements with an rms deviation of 0.00072 cm-1 for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0012 cm-1. From the ground state rotational constants, the inertial defect of 13C2HD3 was calculated to be 0.06973(16) uÅ2, showing the high planarity of the molecule.
Ground and excited states of CaSH through electron propagator calculations
NASA Astrophysics Data System (ADS)
Ortiz, J. V.
1990-05-01
Electron propagator calculations of electron affinities of CaSH + produce ground and excited state energies at the optimized, C s minimum of the neutral ground state and at a C ∞v geometry. Feynman-Dyson amplitudes (FDAs) describe the distribution of the least bound electron in various states. The neutral ground state differs from the cation by the occupation of a one-electron state dominated by Ca s functions. Described by FDAs with Ca-S π pseudosymmetry, corresponding excited states have unpaired electrons in orbitals displaying interference between Ca p and d functions. Above these lies a σ pseudosymmetry FDA with principal contributions from Ca d functions. Two FDAs with σ pseudosymmetry follow. Higher excited states exhibit considerable delocalization onto S.
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.
Perdew, John P; Ruzsinszky, Adrienn; Constantin, Lucian A; Sun, Jianwei; Csonka, Gábor I
2009-04-14
Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another as they move through the electron density. (3) In the absence of a magnetic field, either spin densities or total electron density can be used, although the former choice is better for approximations. (4) "Spin contamination" of the determinant of Kohn-Sham orbitals for an open-shell system is not wrong but right. (5) Only to the extent that symmetries of the interacting wave function are reflected in the spin densities should those symmetries be respected by the Kohn-Sham noninteracting or determinantal wave function. Functionals below the highest level of approximations should however sometimes break even those symmetries, for good physical reasons. (6) Simple and commonly used semilocal (lower-level) approximations for the exchange-correlation energy as a functional of the density can be accurate for closed systems near equilibrium and yet fail for open systems of fluctuating electron number. (7) The exact Kohn-Sham noninteracting state need not be a single determinant, but common approximations can fail when it is not. (8) Over an open system of fluctuating electron number, connected to another such system by stretched bonds, semilocal approximations make the exchange-correlation energy and hole-density sum rule too negative. (9) The gap in the exact Kohn-Sham band structure of a crystal underestimates the real fundamental gap but may approximate the first exciton energy in the large-gap limit. (10) Density functional theory is not really a mean-field theory, although it looks like one. The exact functional includes strong correlation, and semilocal approximations often
Structure of the low-lying positive parity states in the proton-neutron symplectic model
NASA Astrophysics Data System (ADS)
Ganev, H. G.
2018-05-01
The proton-neutron symplectic model with Sp(12, R) dynamical symmetry is applied for the simultaneous description of the microscopic structure of the low-lying states of the ground state, γ and β bands in 166 Er. For this purpose, the model Hamiltonian is diagonalized in the space of stretched states by exploiting the SUp (3) ⊗ SUn (3) symmetry-adapted basis. The theoretical predictions are compared with experiment and some other microscopic collective models, like the one-component Sp(6, R) symplectic and pseudo-SU(3) models. A good description of the energy levels of the three bands under consideration, as well as the enhanced intraband B(E2) transition strengths between the states of the ground and γ bands is obtained without the use of effective charges. The results show the presence of a good SU(3) dynamical symmetry. It is also shown that, in contrast to the Sp(6, R) case, the lowest excited bands, e.g., the β and γ bands, naturally appear together with the ground state band within a single Sp(12, R) irreducible representation.
ERIC Educational Resources Information Center
Harbola, Varun
2011-01-01
In this paper, we accurately estimate the ground-state energy and the atomic radius of the helium atom and a helium-like Hookean atom by employing the uncertainty principle in conjunction with the variational approach. We show that with the use of the uncertainty principle, electrons are found to be spread over a radial region, giving an electron…
A Passive Microwave L-Band Boreal Forest Freeze/Thaw and Vegetation Phenology Study
NASA Astrophysics Data System (ADS)
Roy, A.; Sonnentag, O.; Pappas, C.; Mavrovic, A.; Royer, A.; Berg, A. A.; Rowlandson, T. L.; Lemay, J.; Helgason, W.; Barr, A.; Black, T. A.; Derksen, C.; Toose, P.
2016-12-01
The boreal forest is the second largest land biome in the world and thus plays a major role in the global and regional climate systems. The extent, timing and duration of seasonal freeze/thaw (F/T) state influences vegetation developmental stages (phenology) and, consequently, constitute an important control on how boreal forest ecosystems exchange carbon, water and energy with the atmosphere. The effective retrieval of seasonal F/T state from L-Band radiometry was demonstrated using satellite mission. However, disentangling the seasonally differing contributions from forest overstory and understory vegetation, and the soil surface to the satellite signal remains challenging. Here we present initial results from a radiometer field campaign to improve our understanding of the L-Band derived boreal forest F/T signal and vegetation phenology. Two L-Band surface-based radiometers (SBR) are installed on a micrometeorological tower at the Southern Old Black Spruce site in central Saskatchewan over the 2016-2017 F/T season. One radiometer unit is installed on the flux tower so it views forest including all overstory and understory vegetation and the moss-covered ground surface. A second radiometer unit is installed within the boreal forest overstory, viewing the understory and the ground surface. The objectives of our study are (i) to disentangle the L-Band F/T signal contribution of boreal forest overstory from the understory and ground surface, (ii) to link the L-Band F/T signal to related boreal forest structural and functional characteristics, and (iii) to investigate the use of the L-Band signal to characterize boreal forest carbon, water and energy fluxes. The SBR observations above and within the forest canopy are used to retrieve the transmissivity (γ) and the scattering albedo (ω), two parameters that describe the emission of the forest canopy though the F/T season. These two forest parameters are compared with boreal forest structural and functional
NASA Astrophysics Data System (ADS)
Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua
2016-05-01
We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.
Coulomb excitation of the K π= 8⁻ isomeric band in 178Hf
Napiorkovsk, P. J.; Srebrny, J.; Czosnyka, T.; ...
2001-12-01
The Coulomb excitation experiment on the 178Hf was performed using 650 MeV beam of 136Xe. The first observation of discrete transitions in the K π = 8 - isomeric band. Coulomb excited from K π = 0+ ground state, is reported. The possible mechanisms of El coupling of the ground state band and the isomeric band is discussed.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gumenyuk, Regina; Okhotnikov, Oleg G.; Golant, Konstantin
2011-05-09
The experimental evidence of laser transition type in bismuth-doped silica fibers operating at different spectral bands is presented. Spectrally resolved transient (relaxation) oscillations studied for a Bi-doped fiber laser at room and liquid-nitrogen temperatures allow to identify the three- and four-level energy bands. 1.18 {mu}m short-wavelength band is found to be a three-level system at room temperature with highly populated terminal energy level of laser transition. The depopulation of ground level by cooling the fiber down to liquid-nitrogen temperature changes the transition to four-level type. Four-level energy transition distinguished at 1.32 {mu}m exhibits the net gain at room temperature.
NASA Astrophysics Data System (ADS)
Cui, Ning; Liang, Renrong; Wang, Jing; Xu, Jun
2012-06-01
Choosing novel materials and structures is important for enhancing the on-state current in tunnel field-effect transistors (TFETs). In this paper, we reveal that the on-state performance of TFETs is mainly determined by the energy band profile of the channel. According to this interpretation, we present a new concept of energy band profile modulation (BPM) achieved with gate structure engineering. It is believed that this approach can be used to suppress the ambipolar effect. Based on this method, a Si TFET device with a symmetrical tri-material-gate (TMG) structure is proposed. Two-dimensional numerical simulations demonstrated that the special band profile in this device can boost on-state performance, and it also suppresses the off-state current induced by the ambipolar effect. These unique advantages are maintained over a wide range of gate lengths and supply voltages. The BPM concept can serve as a guideline for improving the performance of nanoscale TFET devices.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Webster, P. T.; Riordan, N. A.; Liu, S.
2015-12-28
The structural and optical properties of lattice-matched InAs{sub 0.911}Sb{sub 0.089} bulk layers and strain-balanced InAs/InAs{sub 1−x}Sb{sub x} (x ∼ 0.1–0.4) superlattices grown on (100)-oriented GaSb substrates by molecular beam epitaxy are examined using X-ray diffraction, spectroscopic ellipsometry, and temperature dependent photoluminescence spectroscopy. The photoluminescence and ellipsometry measurements determine the ground state bandgap energy and the X-ray diffraction measurements determine the layer thickness and mole fraction of the structures studied. Detailed modeling of the X-ray diffraction data is employed to quantify unintentional incorporation of approximately 1% Sb into the InAs layers of the superlattices. A Kronig-Penney model of the superlattice miniband structure ismore » used to analyze the valence band offset between InAs and InAsSb, and hence the InAsSb band edge positions at each mole fraction. The resulting composition dependence of the bandgap energy and band edge positions of InAsSb are described using the bandgap bowing model; the respective low and room temperature bowing parameters for bulk InAsSb are 938 and 750 meV for the bandgap, 558 and 383 meV for the conduction band, and −380 and −367 meV for the valence band.« less
Collective Band Structures in the Neutron-Rich 107,109Ru Nuclei
NASA Astrophysics Data System (ADS)
Zhu, Sheng-jiang; Gan, Cui-yun; J, Hamilton H.; A, Ramayya V.; B, Babu R. S.; M, Sakhaee; W, Ma C.; Long, Gui-lu; Deng, Jing-kang; Zhu, Ling-yan; Li, Ming; Yang, Li-ming; J, Komicki; J, Cole D.; R, Aryaeinejad; Y, Dardenne K.; M, Drigert W.; J, Rasmussen O.; M, Stoyer A.; S, Chu Y.; K, Gregorich E.; M, Mohar F.; S, Prussin G.; I, Lee Y.; N, Johnson R.; F, McGowan K.
1998-11-01
The levels in neutron-rich odd-A 107,109Ru nuclei have been investigated by using γ-γ- and γ-γ-γ-coincidence studies of the prompt γ-rays from the spontaneous fission of 252Cf. The ground state bands and the negative parity bands are identified and expanded in both nuclei. Triaxial rotor plus particle model calculations indicate the ground state bands originate from ν(d5/2 + g7/2) quasiparticle configurations and the negative parity bands are from νh11/2 orbital.
NASA Astrophysics Data System (ADS)
Yang, C. H.; Shen, G. Z.; Ao, Z. M.; Xu, Y. W.
2016-09-01
Using the transfer matrix method, the carrier tunneling properties in graphene superlattice generated by the Thue-Morse sequence and Kolakoski sequence are investigated. The positions and strength of the transmission can be modulated by the barrier structures, the incident energy and angle, the height and width of the potential. These carriers tunneling characteristic can be understood from the energy band structures in the corresponding superlattice systems and the carrier’s states in well/barriers. The transmission peaks above the critical incident angle rely on the carrier’s resonance in the well regions. The structural diversity can modulate the electronic and transport properties, thus expanding its applications.
NASA Astrophysics Data System (ADS)
Daunt, S. J.; Grzywacz, Robert; Lafferty, Walter; Flaud, Jean-Marie; Billinghurst, Brant E.
2017-06-01
We report in this talk on the first high resolution IR spectra (Δν = 0.0009 \\wn) of the 1-^{13}C-Propane isotopologue. Spectra were taken on the Bruker FTS instrument on the Far-IR beamline at the Canadian National Synchrotron (CLS) located at the University of Saskatchewan. The νb{9} B-type band centered near 366.404 \\wn appears unperturbed and lines were assigned up to K = 17 and J = 50. Since the 1960 MW study of Lide only used 6 J lines of K = 0 we had to use GSCD analyses to determine a fuller set of molecular constants for this molecule. Since normal propane has been detected using the νb{26} C-type band in Titan and other astrophysical objects our main focus was on the analagous bands for the both the 1-^{13}C and 2-^{13}C isotopologues. Assigned lines up to K = 17, J = 50 in νb{26} were analyzed with GSCD to independently obtain ground state rotational constants. These were consistent with those obtained from the νb{9} analysis. Upper state constants were also determined that reproduce the vast majority of this band. As in the normal and 2-^{13}C species a Coriolis resonance with the 2νb{9} state causes lines of most K levels above 15 to be shifted. We did not have enough sample available at the time of these experiments to be able to record the 2νb{9} - νb{9} hot band transitions in the low frequency study of νb{9}. Lide, J. Chem. Phys. 33, p. 1514 ff. (1960) Flaud, Kwabia Tchana, Lafferty & Nixon, Mol. Phys. 108, p. 699 ff. (2010)
Nitrogen-Induced Perturbation of the Valence Band States in GaP1-xNx Alloys
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dudiy, S. V.; Zunger, A.; Felici, M.
2006-01-01
The effects of diluted nitrogen impurities on the valence- and conduction-band states of GaP{sub 1-x}N{sub x} have been predicted and measured experimentally. The calculation uses state-of-the-art atomistic modeling: we use large supercells with screened pseudopotentials and consider several random realizations of the nitrogen configurations. These calculations agree with photoluminescence excitation (PLE) measurements performed for nitrogen concentrations x up to 0.035 and photon energies up to 1 eV above the GaP optical-absorption edge, as well as with published ellipsometry data. In particular, a predicted nitrogen-induced buildup of the L character near the valence- and conduction-band edges accounts for the surprising broad-absorptionmore » plateau observed in PLE between the X{sub 1c} and the {Lambda}{sub 1c} critical points of GaP. Moreover, theory accounts quantitatively for the downward bowing of the indirect conduction-band edge and for the upward bowing of the direct transition with increasing nitrogen concentration. We review some of the controversies in the literature regarding the shifts in the conduction band with composition, and conclude that measured results at ultralow N concentration cannot be used to judge behavior at a higher concentration. In particular, we find that at the high concentrations of nitrogen studied here ({approx}1%) the conduction-band edge (CBE) is a hybridized state made from the original GaP X{sub 1c} band-edge state plus all cluster states. In this limit, the CBE plunges down in energy as the N concentration increases, in quantitative agreement with the measurements reported here. However, at ultralow nitrogen concentrations (<0.1%), the CBE is the nearly unperturbed host X{sub 1c}, which does not sense the nitrogen cluster levels. Thus, this state does not move energetically as nitrogen is added and stays pinned in energy, in agreement with experimental results.« less
Ground state spectrum of methylcyanide
NASA Astrophysics Data System (ADS)
Šimečková, Marie; Urban, Štěpán; Fuchs, Ulrike; Lewen, Frank; Winnewisser, Gisbert; Morino, Isamu; Yamada, Koichi M. T.
2004-08-01
The rotational spectrum of methylcyanide (acetonitrile) in the ground vibrational state was measured in the spectral region from 91 to 810 GHz using the Cologne and Tsukuba spectrometers operated in the Doppler-limited and sub-Doppler saturation layouts. The resolution of the saturation Lamb-dip measurements is estimated to be about 1 kHz at the best of circumstances and the measuring accuracy of 10-60 kHz depending very sensitively on the quality of the spectrum. In the cases of rotational transitions with the low quantum number J ( J<18) and with a low difference of the rotational quantum numbers J- K, the resolved or partly resolved hyperfine structures of the rotational transitions were observed. Together with the most accurate data from the literature, the newly measured experimental data were analyzed using the traditional polynomial energy formula as well as the Padè approximant for the effective rotational Hamiltonian. The resulting rotational, centrifugal distortion, and hyperfine structure spectroscopic constants were obtained with a significantly higher accuracy than the ones listed in the literature. In addition, an anomalous accidental resonance was detected between the K=14 ground state levels and the K=12, + l levels in the excited v8=1 vibrational state.
Exact ground states and topological order in interacting Kitaev/Majorana chains
NASA Astrophysics Data System (ADS)
Katsura, Hosho; Schuricht, Dirk; Takahashi, Masahiro
2015-09-01
We study a system of interacting spinless fermions in one dimension that, in the absence of interactions, reduces to the Kitaev chain [Kitaev, Phys. Usp. 44, 131 (2001), 10.1070/1063-7869/44/10S/S29]. In the noninteracting case, a signal of topological order appears as zero-energy modes localized near the edges. We show that the exact ground states can be obtained analytically even in the presence of nearest-neighbor repulsive interactions when the on-site (chemical) potential is tuned to a particular function of the other parameters. As with the noninteracting case, the obtained ground states are twofold degenerate and differ in fermionic parity. We prove the uniqueness of the obtained ground states and show that they can be continuously deformed to the ground states of the noninteracting Kitaev chain without gap closing. We also demonstrate explicitly that there exists a set of operators each of which maps one of the ground states to the other with opposite fermionic parity. These operators can be thought of as an interacting generalization of Majorana edge zero modes.
Exotic superconductivity with enhanced energy scales in materials with three band crossings
NASA Astrophysics Data System (ADS)
Lin, Yu-Ping; Nandkishore, Rahul M.
2018-04-01
Three band crossings can arise in three-dimensional quantum materials with certain space group symmetries. The low energy Hamiltonian supports spin one fermions and a flat band. We study the pairing problem in this setting. We write down a minimal BCS Hamiltonian and decompose it into spin-orbit coupled irreducible pairing channels. We then solve the resulting gap equations in channels with zero total angular momentum. We find that in the s-wave spin singlet channel (and also in an unusual d-wave `spin quintet' channel), superconductivity is enormously enhanced, with a possibility for the critical temperature to be linear in interaction strength. Meanwhile, in the p-wave spin triplet channel, the superconductivity exhibits features of conventional BCS theory due to the absence of flat band pairing. Three band crossings thus represent an exciting new platform for realizing exotic superconducting states with enhanced energy scales. We also discuss the effects of doping, nonzero temperature, and of retaining additional terms in the k .p expansion of the Hamiltonian.
The C4H radical and the diffuse interstellar bands. An ab initio study
NASA Technical Reports Server (NTRS)
Kolbuszewski, Marcin
1994-01-01
An ab initio study of the low-lying electronic states of C4H has been presented where the species studied has a chi(2)sigma(+) ground state and two low lying pi states. Based on the vertical and adiabatic excitation energies between those states it is suggested that the 4428 A diffuse interstellar band is not carried by C4H. The application of the particle in a box model shows strong coincidences between the strong DIB's and predicted wavelengths of pi-pi transitions in C(2n)H series. Based on those coincidences, it is suggested the C(2n)H species as good candidates for carriers of diffuse interstellar bands.
Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet
NASA Astrophysics Data System (ADS)
Liao, H. J.; Xie, Z. Y.; Chen, J.; Liu, Z. Y.; Xie, H. D.; Huang, R. Z.; Normand, B.; Xiang, T.
2017-03-01
The defining problem in frustrated quantum magnetism, the ground state of the nearest-neighbor S =1 /2 antiferromagnetic Heisenberg model on the kagome lattice, has defied all theoretical and numerical methods employed to date. We apply the formalism of tensor-network states, specifically the method of projected entangled simplex states, which combines infinite system size with a correct accounting for multipartite entanglement. By studying the ground-state energy, the finite magnetic order appearing at finite tensor bond dimensions, and the effects of a next-nearest-neighbor coupling, we demonstrate that the ground state is a gapless spin liquid. We discuss the comparison with other numerical studies and the physical interpretation of this result.
Kolmann, Stephen J; Jordan, Meredith J T
2010-02-07
One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.
NASA Astrophysics Data System (ADS)
Kolmann, Stephen J.; Jordan, Meredith J. T.
2010-02-01
One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.
ERIC Educational Resources Information Center
Ge, Yingbin; Rittenhouse, Robert C.; Buchanan, Jacob C.; Livingston, Benjamin
2014-01-01
We have designed an exercise suitable for a lab or project in an undergraduate physical chemistry course that creates a Microsoft Excel spreadsheet to calculate the energy of the S[subscript 0] ground electronic state and the S[subscript 1] and T[subscript 1] excited states of H[subscript 2]. The spreadsheet calculations circumvent the…
Ledermüller, Katrin; Schütz, Martin
2014-04-28
A multistate local CC2 response method for the calculation of analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and adaptive, state-specific local approximations. This leads to an approximation in the energy Lagrangian, which however is shown (by comparison with the corresponding gradient method without Laplace transform) to be of no concern for geometry optimizations. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated by application calculations devoted to a photocatalytic decarboxylation process of present interest.
Design and analysis of coplanar waveguide triple-band antenna based on defected ground structure
NASA Astrophysics Data System (ADS)
Lv, Hong; Chen, Wanli; Xia, Xinsheng; Qi, Peng; Sun, Quanling
2017-11-01
A kind of coplanar waveguide triple-band antenna based on defected ground structure is proposed, which has novel structure. Three batches with different frequency band are constructed by utilizing line combination, overlapping, and symmetry method. Stop band signals among three frequency bands are effectively suppressed by slots with different structures. More satisfactory impedance matching is realized by means of changing slot structure and improving return-loss. The presented antenna can operates simultaneously in various systems such as 3G / 4G wireless communication, Bluetooth, Worldwide Interoperability for Microwave Access, Wireless LAN. Test results show that the antenna has good radiation and gain in its working frequency band, and that it has great application potentials.
Band gap narrowing in n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si
NASA Astrophysics Data System (ADS)
Persson, C.; Lindefelt, U.; Sernelius, B. E.
1999-10-01
Doping-induced energy shifts of the conduction band minimum and the valence band maximum have been calculated for n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si. The narrowing of the fundamental band gap and of the optical band gap are presented as functions of ionized impurity concentration. The calculations go beyond the common parabolic treatments of the ground state energy dispersion by using energy dispersion and overlap integrals from band structure calculations. The nonparabolic valence band curvatures influence strongly the energy shifts especially in p-type materials. The utilized method is based on a zero-temperature Green's function formalism within the random phase approximation with local field correction according to Hubbard. We have parametrized the shifts of the conduction and the valence bands and made comparisons with recently published results from a semi-empirical model.
Yu, Yaoguang; Yang, Xu; Zhao, Yanling; Zhang, Xiangbin; An, Liang; Huang, Miaoyan; Chen, Gang; Zhang, Ruiqin
2018-04-19
Introducing band gap states to TiO 2 photocatalysts is an efficient strategy for expanding the range of accessible energy available in the solar spectrum. However, few approaches are able to introduce band gap states and improve photocatalytic performance simultaneously. Introducing band gap states by creating surface disorder can incapacitate reactivity where unambiguous adsorption sites are a prerequisite. An alternative method for introduction of band gap states is demonstrated in which selected heteroatoms are implanted at preferred surface sites. Theoretical prediction and experimental verification reveal that the implanted heteroatoms not only introduce band gap states without creating surface disorder, but also function as active sites for the Cr VI reduction reaction. This promising approach may be applicable to the surfaces of other solar harvesting materials where engineered band gap states could be used to tune photophysical and -catalytic properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Compact localized states and flat bands from local symmetry partitioning
NASA Astrophysics Data System (ADS)
Röntgen, M.; Morfonios, C. V.; Schmelcher, P.
2018-01-01
We propose a framework for the connection between local symmetries of discrete Hamiltonians and the design of compact localized states. Such compact localized states are used for the creation of tunable, local symmetry-induced bound states in an energy continuum and flat energy bands for periodically repeated local symmetries in one- and two-dimensional lattices. The framework is based on very recent theorems in graph theory which are here employed to obtain a block partitioning of the Hamiltonian induced by the symmetry of a given system under local site permutations. The diagonalization of the Hamiltonian is thereby reduced to finding the eigenspectra of smaller matrices, with eigenvectors automatically divided into compact localized and extended states. We distinguish between local symmetry operations which commute with the Hamiltonian, and those which do not commute due to an asymmetric coupling to the surrounding sites. While valuable as a computational tool for versatile discrete systems with locally symmetric structures, the approach provides in particular a unified, intuitive, and efficient route to the flexible design of compact localized states at desired energies.
Alternative ground states enable pathway switching in biological electron transfer
Abriata, Luciano A.; Alvarez-Paggi, Damian; Ledesma, Gabirela N.; ...
2012-10-10
Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronicmore » wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. In conclusion, these findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction.« less
Rotational band structure in Mg 32
DOE Office of Scientific and Technical Information (OSTI.GOV)
Crawford, H. L.; Fallon, P.; Macchiavelli, A. O.
2016-03-01
There is significant evidence supporting the existence of deformed ground states within the neutron-rich N ≈ 20 neon, sodium, and magnesium isotopes that make up what is commonly called the “island of inversion.” However, the rotational band structures, which are a characteristic fingerprint of a rigid nonspherical shape, have yet to be observed. In this work, we report on a measurement and analysis of the yrast (lowest lying) rotational band in 32 Mg up to spin I = 6 + produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ -ray tracking detector array, GRETINA ( γmore » -ray energy tracking in-beam nuclear array). Large-scale shell-model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Moreover, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked-shell-model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results.« less
Ground state sign-changing solutions for fractional Kirchhoff equations in bounded domains
NASA Astrophysics Data System (ADS)
Luo, Huxiao; Tang, Xianhua; Gao, Zu
2018-03-01
We study the existence of ground state sign-changing solutions for the fractional Kirchhoff problem. Under mild assumptions on the nonlinearity, by using some new analytical skills and the non-Nehari manifold method, we prove that the fractional Kirchhoff problem possesses a ground state sign-changing solution ub. Moreover, we show that the energy of ub is strictly larger than twice that of the ground state solutions of Nehari-type. Finally, we establish the convergence property of ub as the parameter b ↘ 0. Our results generalize some results obtained by Shuai [J. Differ. Equations 259, 1256 (2015)] and Tang and Cheng [J. Differ. Equations 261, 2384 (2016)].
NASA Astrophysics Data System (ADS)
Gjuraj, Daniel; Daunt, S. J.; Grzywacz, Robert; Lafferty, Walter; Flaud, Jean-Marie; Billinghurst, Brant E.
2017-06-01
As part of our project on the study of isotopologues of propane we have taken the spectra of the 2-D and 2,2-D_2 substituted species. There have been no studies of these species since the early IR studies. We recorded high resolution (Δν = 0.0009 \\wn) FTS data on the Canadian Light Source Far-IR beamline. The spectra of all bands of both species in the region examined (500 - 1250 \\wn) show torsionally perturbed lines, all but one band appearing globally perturbed. Virtually all bands were not amenable to analysis at present except for the νb{15} (B_{1}) A-type band centered at 954.709 \\wn. One can still see a few perturbed lines with torsional components but overall most lines were single and could be readily assigned using traditional methods. The spectrum is modelled well using PGOPHER. No MW determined GS constants were available so we have analyzed about 3500 levels to determine both ground state and upper state rotational constants. Friedman & Turkevich, J. Chem. Phys. 17, 1012 ff. (1949) McMurry, Thornton & Condon, J. Chem. Phys. 17, 918 ff. (1949) McMurry & Thornton, J. Chem. Phys. 19, 1014 ff.(1951) Gayles & King, Spectrochim. Acta 21, 543 ff.(1965) Kondo & Saeki, Spectrochim. Acta 29A, 735 ff. (1973) Western, J. Quant. Spectrosc. Rad. Transf. 186, 221 ff. (2017).
NASA Astrophysics Data System (ADS)
Shinozuka, Yuzo; Oda, Masato
2015-09-01
The interacting quasi-band model proposed for electronic states in simple alloys is extended for compound semiconductor alloys with general lattice structures containing several atoms per unit cell. Using a tight-binding model, a variational electronic wave function for quasi-Bloch states yields a non-Hermitian Hamiltonian matrix characterized by matrix elements of constituent crystals and concentration of constituents. Solving secular equations for each k-state yields the alloy’s energy spectrum for any type of randomness and arbitrary concentration. The theory is used to address III-V (II-VI) alloys with a zincblende lattice with crystal band structures well represented by the sp3s* model. Using the resulting 15 × 15 matrix, the concentration dependence of valence and conduction bands is calculated in a unified scheme for typical alloys: Al1-xGaxAs, GaAs1-xPx, and GaSb1-xPx. Results agree well with experiments and are discussed with respect to the concentration dependence, direct-indirect gap transition, and band-gap-bowing origin.
{gamma}-vibrational states in superheavy nuclei
DOE Office of Scientific and Technical Information (OSTI.GOV)
Sun Yang; Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000; Joint Institute for Nuclear Astrophysics, University of Notre Dame, Notre Dame, Indiana 46556
2008-04-15
Recent experimental advances have made it possible to study excited structure in superheavy nuclei. The observed states have often been interpreted as quasiparticle excitations. We show that in superheavy nuclei collective vibrations systematically appear as low-energy excitation modes. By using the microscopic Triaxial Projected Shell Model, we make a detailed prediction on {gamma}-vibrational states and their E2 transition probabilities to the ground state band in fermium and nobelium isotopes where active structure research is going on, and in {sup 270}Ds, the heaviest isotope where decay data have been obtained for the ground-state and for an isomeric state.
Photoionization bands of rubidium molecule
NASA Astrophysics Data System (ADS)
Rakić, M.; Pichler, G.
2018-03-01
We studied the absorption spectrum of dense rubidium vapor generated in a T-type sapphire cell with a special emphasis on the structured photoionization continuum observed in the 200-300 nm spectral region. The photoionization spectrum has a continuous atomic contribution with a pronounced Seaton-Cooper minimum at about 250 nm and a molecular photoionization contribution with many broad bands. We discuss the possible origin of the photoionization bands as stemming from the absorption from the ground state of the Rb2 molecule to excited states of Rb2+* and to doubly excited autoionizing states of Rb2** molecule. All these photoionization bands are located above the Rb+ and Rb2+ ionization limits.
Description of alternating-parity bands within the dinuclear-system model
DOE Office of Scientific and Technical Information (OSTI.GOV)
Shneidman, T. M.; Adamian, G. G., E-mail: adamian@theor.jinr.ru; Antonenko, N. V.
2016-11-15
A cluster approach is used to describe ground-state-based alternating-parity bands in even–even nuclei and to study the band-termination mechanism. A method is proposed for testing the cluster nature of alternating-parity bands.
NASA Astrophysics Data System (ADS)
Farantos, Stavros C.; Murrell, J. N.; Carter, S.
1984-07-01
Analytical potential-energy surfaces have been constructed for the ground and the first excited states of HeH 2. The functions fit ab initio MRD CI calculations with standard deviations of 0.05 and 0.13 eV for the ground and the excited surface respectively. Classical trajectory calculations for collisions of 4Hc with HD(B 1Σ u+, υ = 3, J = 2) at the temperature T = 297 K yields the electronic quenching cross section σ Q = 6.5 A 2 and the vibrational cross section σ 3→2 = 3.8 A 2. The results are in qualitative agreement with the experimental values of Fink, Akins and Moore.
NASA Technical Reports Server (NTRS)
Singh, Upendra N.; Yu, Jirong; Petros, Mulugeta; Chen, Songsheng; Kavaya, Michael J.; Trieu, Bo; Bai, Yingxin; Petzar, Paul; Modlin, Edward A.; Koch, Grady;
2010-01-01
Sustained research efforts at NASA Langley Research Center (LaRC) during last fifteen years have resulted in a significant advancement in 2-micron diode-pumped, solid-state laser transmitter for wind and carbon dioxide measurement from ground, air and space-borne platform. Solid-state 2-micron laser is a key subsystem for a coherent Doppler lidar that measures the horizontal and vertical wind velocities with high precision and resolution. The same laser, after a few modifications, can also be used in a Differential Absorption Lidar (DIAL) system for measuring atmospheric CO2 concentration profiles. Researchers at NASA Langley Research Center have developed a compact, flight capable, high energy, injection seeded, 2-micron laser transmitter for ground and airborne wind and carbon dioxide measurements. It is capable of producing 250 mJ at 10 Hz by an oscillator and one amplifier. This compact laser transmitter was integrated into a mobile trailer based coherent Doppler wind and CO2 DIAL system and was deployed during field measurement campaigns. This paper will give an overview of 2-micron solid-state laser technology development and discuss results from recent ground-based field measurements.
Mission aware energy saving strategies for Army ground vehicles
NASA Astrophysics Data System (ADS)
Dattathreya, Macam S.
on, gear is on neutral position, the vehicle is stationary, and the alternator powers the systems. The proposed energy saving strategy for silent surveillance mission minimizes unnecessary battery discharges by controlling the power states of systems according to the mission needs and available battery capacity. Initial experiments show that the proposed approach saves 3% energy when compared with the baseline strategy for one scenario and 1.8% for the second scenario. The proposed energy saving strategy for normal surveillance mission operates the engine at fuel-efficient speeds to meet vehicle demand and to save fuel. The experiment and simulation uses a computerized vehicle model and a test bench to validate the approach. In comparison to vehicles with fixed high-idle engine speed increments, experiments show that the proposed strategy saves fuel energy in the range of 0-4.9% for the tested power demand range of 44-69 kW. It is hoped to implement the proposed strategies on a real Army ground vehicle to start realizing the energy savings.
NASA Technical Reports Server (NTRS)
Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor)
2001-01-01
The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.
Ground-state information geometry and quantum criticality in an inhomogeneous spin model
NASA Astrophysics Data System (ADS)
Ma, Yu-Quan
2015-09-01
We investigate the ground-state Riemannian metric and the cyclic quantum distance of an inhomogeneous quantum spin-1/2 chain in a transverse field. This model can be diagonalized by using a general canonical transformation to the fermionic Hamiltonian mapped from the spin system. The ground-state Riemannian metric is derived exactly on a parameter manifold ring S1, which is introduced by performing a gauge transformation to the spin Hamiltonian through a twist operator. The cyclic ground-state quantum distance and the second derivative of the ground-state energy are studied in different exchange coupling parameter regions. Particularly, we show that, in the case of exchange coupling parameter Ja = Jb, the quantum ferromagnetic phase can be characterized by an invariant quantum distance and this distance will decay to zero rapidly in the paramagnetic phase. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404023 and 11347131).
NASA Astrophysics Data System (ADS)
Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht
1989-11-01
The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].
van Wilderen, Luuk J G W; Clark, Ian P; Towrie, Michael; van Thor, Jasper J
2009-12-24
Multipulse picosecond mid-infrared spectroscopy has been used to study photochemical reactions of the cyanobacterial phytochrome photoreceptor Cph1. Different photophysical schemes have been discussed in the literature to describe the pathways after photoexcitation, particularly, to identify reaction phases that are linked to photoisomerisation and electronic decay in the 1566-1772 cm(-1) region that probes C=C and C=O stretching modes of the tetrapyrrole chromophore. Here, multipulse spectroscopy is employed, where, compared to conventional visible pump-mid-infrared probe spectroscopy, an additional visible pulse is incorporated that interacts with populations that are evolving on the excited- and ground-state potential energy surfaces. The time delays between the pump and the dump pulse are chosen such that the dump pulse interacts with different phases in the reaction process. The pump and dump pulses are at the same wavelength, 640 nm, and are resonant with the Pr ground state as well as with the excited state and intermediates. Because the dump pulse additionally pumps the remaining, partially recovered, and partially oriented ground-state population, theory is developed for estimating the fraction of excited-state molecules. The calculations take into account the model-dependent ground-state recovery fraction, the angular dependence of the population transfer resulting from the finite bleach that occurs with linearly polarized intense femtosecond optical excitation, and the partially oriented population for the dump field. Distinct differences between the results from the experiments that use a 1 or a 14 ps dump time favor a branching evolution from S1 to an excited state or reconfigured chromophore and to a newly identified ground-state intermediate (GSI). Optical dumping at 1 ps shows the instantaneous induced absorption of a delocalized C=C stretching mode at 1608 cm(-1), where the increased cross section is associated with the electronic ground-state
NASA Technical Reports Server (NTRS)
Mandra, Salvatore
2017-01-01
We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated to a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009)]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.
Electronic Band Structure Tuning of Highly-Mismatched-Alloys for Energy Conversion Applications
NASA Astrophysics Data System (ADS)
Ting, Min
Highly-mismatched alloys: ZnO1-xTe x and GaN1-xSb x are discussed within the context of finding the suitable material for a cost-effective Si-based tandem solar cell (SBTSC). SBTSC is an attractive concept for breaking through the energy conversion efficiency theoretical limit of a single junction solar cell. Combining with a material of 1.8 eV band gap, SBTSC can theoretically achieve energy conversion efficiency > 45%. ZnO and GaN are wide band gap semiconductors. Alloying Te in ZnO and alloying Sb in GaN result in large band gap reduction to < 2 eV from 3.3 eV and 3.4 eV respectively. The band gap reduction is majorly achieved by the upward shift of valence band (VB). Incorporating Te in ZnO modifies the VB of ZnO through the valence-band anticrossing (VBAC) interaction between localized Te states and ZnO VB delocalized states, which forms a Te-derived VB at 1 eV above the host VB. Similar band structure modification is resulted from alloying Sb in GaN. Zn1-xTex and GaN 1-xSbx thin films are synthesized across the whole composition range by pulsed laser deposition (PLD) and low temperature molecular beam epitaxy (LT-MBE) respectively. The electronic band edges of these alloys are measured by synchrotron X-ray absorption, emission, and the X-ray photoelectron spectroscopies. Modeling the optical absorption coefficient with the band anticrossing (BAC) model revealed that the Te and Sb defect levels to be at 0.99 eV and 1.2 eV above the VB of ZnO and GaN respectively. Electrically, Zn1-xTex is readily n-type conductive and GaN1-xSbx is strongly p-type conductive. A heterojunction device of p-type GaN 0.93Sb0.07 with n-type ZnO0.77Te0.93 upper cell (band gap at 1.8 eV) on Si bottom cell is proposed as a promising SBTSC device.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Shoeb, Mohammad; Sonika
2009-08-15
The energies of the ground and excited 2{sup +} states of {sub {lambda}}{sub {lambda}}{sup 10}Be have been calculated variationally in the Monte Carlo framework. The hypernucleus is treated as a partial ten-body problem in the {lambda}{lambda}+{alpha}{alpha} model where nucleonic degrees of freedom of {alpha}'s are taken into consideration ignoring the antisymmetrization between two {alpha}'s. The central two-body {lambda}N and {lambda}{lambda} and the three-body dispersive and two-pion exchange {lambda}NN forces, constrained by the {lambda}p scattering data and the observed ground state energies of {sub {lambda}}{sup 5}He and {sub {lambda}}{sub {lambda}}{sup 6}He, are employed. The product-type trial wave function predicts binding energymore » for the ground state considerably less than for the event reported by Danysz et al.; however, it is consistent with the value deduced assuming a {gamma} ray of 3.04 MeV must have escaped undetected in the decay of the product {sub {lambda}}{sup 9}Be* {yields} {sub {lambda}}{sup 9}Be+{gamma} of the emulsion event {sub {lambda}}{sub {lambda}}{sup 10}Be{yields} {pi}{sup -}+p+{sub {lambda}}{sup 9}Be* and for the excited 2{sup +} state closer to the value measured in the Demachi-Yanagi event. The hypernucleus {sub {lambda}}{sub {lambda}}{sup 10}Be has an oblate shape in the excited state. These results are consistent with the earlier four-body {alpha} cluster model approach where {alpha}'s are assumed to be structureless entities.« 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.
Ground-State of the Bose-Hubbard Model
NASA Astrophysics Data System (ADS)
Mancini, J. D.; Fessatidis, V.; Bowen, S. P.; Murawski, R. K.; Maly, J.
The Bose-Hubbard Model represents a s simple theoretical model to describe the physics of interacting Boson systems. In particular it has proved to be an effective description of a number of physical systems such as arrays of Josephson arrays as well as dilute alkali gases in optical lattices. Here we wish to study the ground-state of this system using two disparate but related moments calculational schemes: the Lanczos (tridiagonal) method as well as a Generalized moments approach. The Hamiltonian to be studied is given by (in second-quantized notation): H = - t ∑ < i , j > bi†bj +U/2 ∑ ini
NASA Astrophysics Data System (ADS)
Farnell, D. J. J.; Richter, J.; Zinke, R.; Bishop, R. F.
2009-04-01
In this article, we prove that exact representations of dimer and plaquette valence-bond ket ground states for quantum Heisenberg antiferromagnets may be formed via the usual coupled cluster method (CCM) from independent-spin product (e.g. Néel) model states. We show that we are able to provide good results for both the ground-state energy and the sublattice magnetization for dimer and plaquette valence-bond phases within the CCM. As a first example, we investigate the spin-half J 1- J 2 model for the linear chain, and we show that we are able to reproduce exactly the dimerized ground (ket) state at J 2/ J 1=0.5. The dimerized phase is stable over a range of values for J 2/ J 1 around 0.5, and results for the ground-state energies are in good agreement with the results of exact diagonalizations of finite-length chains in this regime. We present evidence of symmetry breaking by considering the ket- and bra-state correlation coefficients as a function of J 2/ J 1. A radical change is also observed in the behavior of the CCM sublattice magnetization as we enter the dimerized phase. We then consider the Shastry-Sutherland model and demonstrate that the CCM can span the correct ground states in both the Néel and the dimerized phases. Once again, very good results for the ground-state energies are obtained. We find CCM critical points of the bra-state equations that are in agreement with the known phase transition point for this model. The results for the sublattice magnetization remain near to the "true" value of zero over much of the dimerized regime, although they diverge exactly at the critical point. Finally, we consider a spin-half system with nearest-neighbor bonds for an underlying lattice corresponding to the magnetic material CaV4O9 (CAVO). We show that we are able to provide excellent results for the ground-state energy in each of the plaquette-ordered, Néel-ordered, and dimerized regimes of this model. The exact plaquette and dimer ground states are
Quasiparticle Energies and Band Gaps in Graphene Nanoribbons
NASA Astrophysics Data System (ADS)
Yang, Li; Park, Cheol-Hwan; Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.
2007-11-01
We present calculations of the quasiparticle energies and band gaps of graphene nanoribbons (GNRs) carried out using a first-principles many-electron Green’s function approach within the GW approximation. Because of the quasi-one-dimensional nature of a GNR, electron-electron interaction effects due to the enhanced screened Coulomb interaction and confinement geometry greatly influence the quasiparticle band gap. Compared with previous tight-binding and density functional theory studies, our calculated quasiparticle band gaps show significant self-energy corrections for both armchair and zigzag GNRs, in the range of 0.5 3.0 eV for ribbons of width 2.4 0.4 nm. The quasiparticle band gaps found here suggest that use of GNRs for electronic device components in ambient conditions may be viable.
Wide band stepped frequency ground penetrating radar
Bashforth, M.B.; Gardner, D.; Patrick, D.; Lewallen, T.A.; Nammath, S.R.; Painter, K.D.; Vadnais, K.G.
1996-03-12
A wide band ground penetrating radar system is described embodying a method wherein a series of radio frequency signals is produced by a single radio frequency source and provided to a transmit antenna for transmission to a target and reflection therefrom to a receive antenna. A phase modulator modulates those portions of the radio frequency signals to be transmitted and the reflected modulated signal is combined in a mixer with the original radio frequency signal to produce a resultant signal which is demodulated to produce a series of direct current voltage signals, the envelope of which forms a cosine wave shaped plot which is processed by a Fast Fourier Transform Unit 44 into frequency domain data wherein the position of a preponderant frequency is indicative of distance to the target and magnitude is indicative of the signature of the target. 6 figs.
NASA Technical Reports Server (NTRS)
Simons, Rainee N.; Wintucky, Edwin G.
2014-01-01
This paper presents the design and test results of a multi-band multi-tone millimeter-wave frequency synthesizer, based on a solid-state frequency comb generator. The intended application of the synthesizer is in a space-borne transmitter for radio wave atmospheric studies at K-band (18 to 26.5 GHz), Q-band (37 to 42 GHz), and E-band (71 to 76 GHz). These studies would enable the design of robust multi-Gbps data rate space-to-ground satellite communication links. Lastly, the architecture for a compact multi-tone beacon transmitter, which includes a high frequency synthesizer, a polarizer, and a conical horn antenna, has been investigated for a notional CubeSat based space-to-ground radio wave propagation experiment.
Fragile surface zero-energy flat bands in three-dimensional chiral superconductors
NASA Astrophysics Data System (ADS)
Kobayashi, Shingo; Tanaka, Yukio; Sato, Masatoshi
2015-12-01
We study surface zero-energy flat bands in three-dimensional chiral superconductors with pz(px+i py) ν -wave pairing symmetry (ν is a nonzero integer), based on topological arguments and tunneling conductance. It is shown that the surface flat bands are fragile against (i) the surface misorientation and (ii) the surface Rashba spin-orbit interaction. The fragility of (i) is specific to chiral SCs, whereas that of (ii) happens for general odd-parity SCs. We demonstrate that these flat-band instabilities vanish or suppress a zero-bias conductance peak in a normal/insulator/superconductor junction, which behavior is clearly different from high-Tc cuprates and noncentrosymmetric superconductors. By calculating the angle-resolved conductance, we also discuss a topological surface state associated with the coexistence of line and point nodes.
Ferromagnetism in the Hubbard Model with a Gapless Nearly-Flat Band
NASA Astrophysics Data System (ADS)
Tanaka, Akinori
2018-01-01
We present a version of the Hubbard model with a gapless nearly-flat lowest band which exhibits ferromagnetism in two or more dimensions. The model is defined on a lattice obtained by placing a site on each edge of the hypercubic lattice, and electron hopping is assumed to be only between nearest and next nearest neighbor sites. The lattice, where all the sites are identical, is simple, and the corresponding single-electron band structure, where two cosine-type bands touch without an energy gap, is also simple. We prove that the ground state of the model is unique and ferromagnetic at half-filling of the lower band, if the lower band is nearly flat and the strength of on-site repulsion is larger than a certain value which is independent of the lattice size. This is the first example of ferromagnetism in three dimensional non-singular models with a gapless band structure.
Optical model with multiple band couplings using soft rotator structure
NASA Astrophysics Data System (ADS)
Martyanov, Dmitry; Soukhovitskii, Efrem; Capote, Roberto; Quesada, Jose Manuel; Chiba, Satoshi
2017-09-01
A new dispersive coupled-channel optical model (DCCOM) is derived that describes nucleon scattering on 238U and 232Th targets using a soft-rotator-model (SRM) description of the collective levels of the target nucleus. SRM Hamiltonian parameters are adjusted to the observed collective levels of the target nucleus. SRM nuclear wave functions (mixed in K quantum number) have been used to calculate coupling matrix elements of the generalized optical model. Five rotational bands are coupled: the ground-state band, β-, γ-, non-axial- bands, and a negative parity band. Such coupling scheme includes almost all levels below 1.2 MeV of excitation energy of targets. The "effective" deformations that define inter-band couplings are derived from SRM Hamiltonian parameters. Conservation of nuclear volume is enforced by introducing a monopolar deformed potential leading to additional couplings between rotational bands. The present DCCOM describes the total cross section differences between 238U and 232Th targets within experimental uncertainty from 50 keV up to 200 MeV of neutron incident energy. SRM couplings and volume conservation allow a precise calculation of the compound-nucleus (CN) formation cross sections, which is significantly different from the one calculated with rigid-rotor potentials with any number of coupled levels.
Mixed configuration ground state in iron(II) phthalocyanine
DOE Office of Scientific and Technical Information (OSTI.GOV)
Fernández-Rodríguez, Javier; Toby, Brian; van Veenendaal, Michel
2015-06-01
We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spinmore » moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.« less
Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet.
Warren, Joshua A; Riddle, Matthew E; Graziano, Diane J; Das, Sujit; Upadhyayula, Venkata K K; Masanet, Eric; Cresko, Joe
2015-09-01
Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of silicon carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015-2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2-20 billion GJ depending on market adoption dynamics.
A Computational Study on the Ground and Excited States of Nickel Silicide.
Schoendorff, George; Morris, Alexis R; Hu, Emily D; Wilson, Angela K
2015-09-17
Nickel silicide has been studied with a range of computational methods to determine the nature of the Ni-Si bond. Additionally, the physical effects that need to be addressed within calculations to predict the equilibrium bond length and bond dissociation energy within experimental error have been determined. The ground state is predicted to be a (1)Σ(+) state with a bond order of 2.41 corresponding to a triple bond with weak π bonds. It is shown that calculation of the ground state equilibrium geometry requires a polarized basis set and treatment of dynamic correlation including up to triple excitations with CR-CCSD(T)L resulting in an equilibrium bond length of only 0.012 Å shorter than the experimental bond length. Previous calculations of the bond dissociation energy resulted in energies that were only 34.8% to 76.5% of the experimental bond dissociation energy. It is shown here that use of polarized basis sets, treatment of triple excitations, correlation of the valence and subvalence electrons, and a Λ coupled cluster approach is required to obtain a bond dissociation energy that deviates as little as 1% from experiment.
Emergent low-energy bound states in the two-orbital Hubbard model
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
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zafra, José Luis; González Cano, Rafael C.; Ruiz Delgado, M. Carmen
A analysis of the electronic and molecular structures of new molecular materials based on zethrene is presented with particular attention to those systems having a central benzo-quinoidal core able to generate Kekulé biradicals whose stability is provided by the aromaticity recovery in this central unit. These Kekulé biradicals display singlet ground electronic states thanks to double spin polarization and have low-energy lying triplet excited states also featured by the aromaticity gain. Pro-aromatization is also the driving force for the stabilization of the ionized species. Moreover, the low energy lying singlet excited states also display a profound biradical fingerprint allowing tomore » singlet exciton fission. These properties are discussed in the context of the size of the zethrene core and of its substitution. The work encompasses all known long zethrenes and makes use of a variety of experimental techniques, such as Raman, UV-Vis-NIR absorption, transient absorption, in situ spectroelectrochemistry and quantum chemical calculations. This study reveals how the insertion of suitable molecular modules (i.e., quinoidal) opens the door to new intriguing molecular properties exploitable in organic electronics.« less
NASA Technical Reports Server (NTRS)
Lee, P. J.
1985-01-01
For a frequency-hopped noncoherent MFSK communication system without jammer state information (JSI) in a worst case partial band jamming environment, it is well known that the use of a conventional unquantized metric results in very poor performance. In this paper, a 'normalized' unquantized energy metric is suggested for such a system. It is shown that with this metric, one can save 2-3 dB in required signal energy over the system with hard decision metric without JSI for the same desired performance. When this very robust metric is compared to the conventional unquantized energy metric with JSI, the loss in required signal energy is shown to be small. Thus, the use of this normalized metric provides performance comparable to systems for which JSI is known. Cutoff rate and bit error rate with dual-k coding are used for the performance measures.
NASA Astrophysics Data System (ADS)
Sun, Yong; Ding, Zhao-Hua; Xiao, Jing-Lin
2016-07-01
On the condition of strong electron-LO phonon coupling in a RbCl quantum pseudodot (QPD), the ground state energy and the mean number of phonons are calculated by using the Pekar variational method and quantum statistical theory. The variations of the ground state energy and the mean number with respect to the temperature and the cyclotron frequency of the magnetic field are studied in detail. We find that the absolute value of the ground state energy increases (decreases) with increasing temperature when the temperature is in the lower (higher) temperature region, and that the mean number increases with increasing temperature. The absolute value of the ground state energy is a decreasing function of the cyclotron frequency of the magnetic field whereas the mean number is an increasing function of it. We find two ways to tune the ground state energy and the mean number: controlling the temperature and controlling the cyclotron frequency of the magnetic field.
Identification of yrast high-K intrinsic states in {sup 188}Os
DOE Office of Scientific and Technical Information (OSTI.GOV)
Modamio, V.; Jungclaus, A.; Instituto de Estructura de la Materia, CSIC, Serrano 113bis, E-28006 Madrid
2009-02-15
The high-spin structure of the Z=76 nucleus {sup 188}Os has been studied using the incomplete fusion reaction {sup 7}Li+{sup 186}W. A K{sup {pi}}=10{sup +} band has been established up to spin (24{sup +}) and its crossing with the ground-state band has been studied. In addition, intrinsic high-K states have been identified and on top of two of them, K{sup {pi}}=7{sup -} and K{sup {pi}}=10{sup -}, regular bands have been observed. The K{sup {pi}}=16{sup +} and K{sup {pi}}=18{sup +} states are yrast whereas the K{sup {pi}}=14{sup +} level lies only 33 keV above the yrast line and decays with a lowmore » reduced hindrance of f{sub {nu}}<1.3 to the ground-state band ({delta}K=14). The results are discussed by means of a systematic comparison with the even-even neighboring nucleus {sup 186}Os. Configuration-constrained multiquasiparticle potential-energy-surface calculations have been performed to identify the configurations of multiquasiparticle states.« less
Rayleigh approximation to ground state of the Bose and Coulomb glasses
Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; ...
2015-01-16
Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Ourmore » findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties.« less
Rayleigh approximation to ground state of the Bose and Coulomb glasses
Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L.
2015-01-01
Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties. PMID:25592417
The g Factors of Ground State of Ruby and Their Pressure-Induced Shifts
NASA Astrophysics Data System (ADS)
Ma, Dongping; Zhang, Hongmei; Chen, Jurong; Liu, Yanyun
1998-12-01
By using the theory of pressure-induced shifts and the eigenfunctions at normal and various pressures obtained from the diagonalization of the complete d3 energy matrix adopting C3v symmetry, g factors of the ground state of ruby and their pressure-induced shifts have been calculated. The results are in very good agreement with the experimental data. For the precise calculation of properties of the ground skate, it is necessary to take into account the effects of all the excited states by the diagonalization of the complete energy matrix. The project (Grant No. 19744001) supported by National Natural Science Foundation of China
Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.
Lim, A; Foulkes, W M C; Horsfield, A P; Mason, D R; Schleife, A; Draeger, E W; Correa, A A
2016-01-29
We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. An analysis of the time dependence of the transition rates using coupled linear rate equations enables one of the excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.
Fourier transform synchrotron spectroscopy of the in-plane methyl-rocking band of CD3OH
NASA Astrophysics Data System (ADS)
Lees, R. M.; Xu, Li-Hong; Gao, Song; Billinghurst, B. E.
2015-09-01
Infrared Fourier transform spectra of the 12CD3OH isotopologue of methanol recorded at the Canadian Light Source synchrotron have been investigated in the 750-950 cm-1 region to explore the torsional energy pattern of the in-plane methyl-rocking mode. The in-plane CD3-rocking band is primarily of parallel a-type character with relatively widely spaced K-structure, and the central Q-branch region is well-resolved. Sub-bands have been assigned for the vt = 0 ground torsional state from K = 0 to 15 for both A and E torsional species, as well as a number of sub-bands in the vt = 1 excited torsional state. A variety of perturbations due to asymmetry-induced, anharmonic Fermi and level-crossing resonances is seen in the spectra. Mapping of K-reduced torsional energies determined from the upper-state term values shows that the K-dependence is severely distorted from the usual pattern of smoothly oscillating, near-sinusoidal interlocking τ-curves. Although the K = 0 levels are nominally inverted for vt = 0, the torsional splitting is very small with the A level higher than the E level by only 0.625 cm-1, and the anomalous behavior precludes a definite conclusion about torsional inversion. However, the range of variation with K of the vt = 0 CD3-rocking τ-curves is about half that of the ground vibrational state, similar to previous observations for CH3OH isotopologues, suggesting a comparable reduction of about 25% in the effective torsional barrier height for the in-plane rocking mode.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Pokutnyi, S. I., E-mail: pokutnyi-sergey@inbox.ru; Kulchin, Yu. N.; Dzyuba, V. P.
It is found that the binding energy of the ground state of an exciton formed from an electron and a hole spatially separated from each other (the hole is moving within a quantum dot, and the electron is localized above the spherical (quantum dot)–(insulating matrix) interface) in a nanosystem containing insulating Al{sub 2}O{sub 3} quantum dots is substantially increased (by nearly two orders of magnitude) compared to the exciton binding energy in an Al{sub 2}O{sub 3} single crystal. It is established that, in the band gap of an Al{sub 2}O{sub 3} nanoparticle, a band of exciton states (formed from spatiallymore » separated electrons and holes) appears. It is shown that there exists the possibility of experimentally detecting the ground and excited exciton states in the band gap of Al{sub 2}O{sub 3} nanoparticles at room temperature from the absorption spectrum of the nanosystem.« less
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
NASA Astrophysics Data System (ADS)
Borges, L. H. C.; Barone, F. A.
2016-02-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.
NASA Astrophysics Data System (ADS)
Ng, L. L.; Tan, T. L.; Akasyah, Luqman; Wong, Andy; Appadoo, Dominique R. T.; McNaughton, Don
2017-10-01
The synchrotron Fourier transform infrared (FTIR) spectrum of the ν8 band of ethylene-d3 (C2HD3) was measured at an unapodized resolution of 0.00096 cm-1 from 830 to 1010 cm-1. Rovibrational constants up to five quartic terms were derived with improved precision for the v8 = 1 state through the fitting of 1566 unperturbed infrared transitions using the Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.00044 cm-1. For the first time, 446 perturbed IR transitions of the ν8 band were fitted together with the 1566 unperturbed infrared transitions to obtain the a- and b-Coriolis resonance parameters from its interaction with the v6 = 1 state, with an rms deviation of 0.00039 cm-1. The IR lines of the ν6 band were too weak for detection. Three rotational constants, a quartic constant and band center of the v6 = 1 state were also derived for the first time in this work. Ground state rovibrational constants of C2HD3 up to five quartic constants were also derived from a fit of 906 ground state combination differences with an rms deviation of 0.00030 cm-1 from infrared transitions of the present analysis. The ground state rotational constants are in close agreement with theoretically calculated values using the cc-pVTZ basis set at CCSD(T), MP2 and B3LYP levels of theory. Alpha constants determined from the rotational constants of the v8 = 1 state derived from the perturbed IR fit compared favourably with those from anharmonic calculations.
Predictions of ground states of LiGa and NaGa
NASA Astrophysics Data System (ADS)
Boldyrev, Alexander I.; Simons, Jack
1996-11-01
The ground and very low-lying excited states of LiGa and NaGa have been studied using high level ab initio techniques. At the QCISD(T)/6-311 + G(2df) level of theory, the 1Σ + state was found to be the most stable for both molecules. The equilibrium bond lengths and dissociation energies were found to be: R( LiGa) = 2.865 Å and D0(LiGa) = 22.3 kcal/mol and R( NaGa) = 3.174 Å and D0(NaGa) = 17.1 kcal/mol. Trends within the ground electronic states of LiB, NaB, LiAl, NaAl, LiGa and NaGa are discussed and predictions for related AlkM (Alk LiCs and MBTl) species are made.
Quantitative analysis on electric dipole energy in Rashba band splitting.
Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji
2015-09-01
We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime.
Quantitative analysis on electric dipole energy in Rashba band splitting
Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji
2015-01-01
We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime. PMID:26323493
Ground state of high-density matter
NASA Technical Reports Server (NTRS)
Copeland, ED; Kolb, Edward W.; Lee, Kimyeong
1988-01-01
It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.
Kvaal, Simen; Helgaker, Trygve
2015-11-14
The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.
NASA Astrophysics Data System (ADS)
Sant, S.; Schenk, A.
2017-10-01
It is demonstrated how band tail states in the semiconductor influence the performance of a Tunnel Field Effect Transistor (TFET). As a consequence of the smoothened density of states (DOS) around the band edges, the energetic overlap of conduction and valence band states occurs gradually at the onset of band-to-band tunneling (BTBT), thus degrading the sub-threshold swing (SS) of the TFET. The effect of the band tail states on the current-voltage characteristics is modelled quantum-mechanically based on the idea of zero-phonon trap-assisted tunneling between band and tail states. The latter are assumed to arise from a 3-dimensional pseudo-delta potential proposed by Vinogradov [1]. This model potential allows the derivation of analytical expressions for the generation rate covering the whole range from very strong to very weak localization of the tail states. Comparison with direct BTBT in the one-band effective mass approximation reveals the essential features of tail-to-band tunneling. Furthermore, an analytical solution for the problem of tunneling from continuum states of the disturbed DOS to states in the opposite band is found, and the differences to direct BTBT are worked out. Based on the analytical expressions, a semi-classical model is implemented in a commercial device simulator which involves numerical integration along the tunnel paths. The impact of the tail states on the device performance is analyzed for a nanowire Gate-All-Around TFET. The simulations show that tail states notably impact the transfer characteristics of a TFET. It is found that exponentially decaying band tails result in a stronger degradation of the SS than tail states with a Gaussian decay of their density. The developed model allows more realistic simulations of TFETs including their non-idealities.
Systematic study of α preformation probability of nuclear isomeric and ground states
NASA Astrophysics Data System (ADS)
Sun, Xiao-Dong; Wu, Xi-Jun; Zheng, Bo; Xiang, Dong; Guo, Ping; Li, Xiao-Hua
2017-01-01
In this paper, based on the two-potential approach combining with the isospin dependent nuclear potential, we systematically compare the α preformation probabilities of odd-A nuclei between nuclear isomeric states and ground states. The results indicate that during the process of α particle preforming, the low lying nuclear isomeric states are similar to ground states. Meanwhile, in the framework of single nucleon energy level structure, we find that for nuclei with nucleon number below the magic numbers, the α preformation probabilities of high-spin states seem to be larger than low ones. For nuclei with nucleon number above the magic numbers, the α preformation probabilities of isomeric states are larger than those of ground states. Supported by National Natural Science Foundation of China (11205083), Construct Program of Key Discipline in Hunan Province, Research Foundation of Education Bureau of Hunan Province, China (15A159), Natural Science Foundation of Hunan Province, China (2015JJ3103, 2015JJ2123), Innovation Group of Nuclear and Particle Physics in USC, Hunan Provincial Innovation Foundation for Postgraduate (CX2015B398)
Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet
DOE Office of Scientific and Technical Information (OSTI.GOV)
Warren, Joshua A.; Riddle, Matthew E.; Graziano, Diane J.
2015-08-12
Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of siliconmore » carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015–2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2–20 billion GJ depending on market adoption dynamics.« less
Wide band stepped frequency ground penetrating radar
Bashforth, Michael B.; Gardner, Duane; Patrick, Douglas; Lewallen, Tricia A.; Nammath, Sharyn R.; Painter, Kelly D.; Vadnais, Kenneth G.
1996-01-01
A wide band ground penetrating radar system (10) embodying a method wherein a series of radio frequency signals (60) is produced by a single radio frequency source (16) and provided to a transmit antenna (26) for transmission to a target (54) and reflection therefrom to a receive antenna (28). A phase modulator (18) modulates those portion of the radio frequency signals (62) to be transmitted and the reflected modulated signal (62) is combined in a mixer (34) with the original radio frequency signal (60) to produce a resultant signal (53) which is demodulated to produce a series of direct current voltage signals (66) the envelope of which forms a cosine wave shaped plot (68) which is processed by a Fast Fourier Transform unit 44 into frequency domain data (70) wherein the position of a preponderant frequency is indicative of distance to the target (54) and magnitude is indicative of the signature of the target (54).
Ground state of Ho atoms on Pt(111) metal surfaces: Implications for magnetism
NASA Astrophysics Data System (ADS)
Karbowiak, M.; Rudowicz, C.
2016-05-01
We investigated the ground state of Ho atoms adsorbed on the Pt(111) surface, for which conflicting results exist. The density functional theory (DFT) calculations yielded the Ho ground state as | Jz=±8 > . Interpretation of x-ray absorption spectroscopy and x-ray magnetic circular dichroism spectra and the magnetization curves indicated the ground state as | Jz=±6 > . Superposition model is employed to predict the crystal-field (CF) parameters based on the structural data for the system Ho/Pt(111) obtained from the DFT modeling. Simultaneous diagonalization of the free-ion (HFI) and the trigonal CF Hamiltonian (HCF) within the whole configuration 4 f10 of H o3 + ion was performed. The role of the trigonal CF terms, neglected in the pure uniaxial CF model used previously for interpretation of experimental spectra, is found significant, whereas the sixth-rank CF terms may be neglected in agreement with the DFT predictions. The results provide substantial support for the experimental designation of the | Jz=±6 > ground state, albeit with subtle difference due to admixture of other | Jz> states, but run against the DFT-based designation of the | Jz=±8 > ground state. A subtle splitting of the ground energy level with the state (predominantly), | Jz=±6 > is predicted. This paper provides better insight into the single-ion magnetic behavior of the Ho/Pt(111) system by helping to resolve the controversy concerning the Ho ground state. Experimental techniques with greater resolution powers are suggested for direct confirmation of this splitting and C3 v symmetry experienced by the Ho atom.
Electron elevator: Excitations across the band gap via a dynamical gap state
Lim, Anthony; Foulkes, W. M. C.; Horsfield, A. P.; ...
2016-01-27
We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. Lastly, an analysis of the time dependence of the transition rates using coupled linear rate equations enables one of themore » excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.« less
Surface modification using low energy ground state ion beams
NASA Technical Reports Server (NTRS)
Chutjian, Ara (Inventor); Hecht, Michael H. (Inventor); Orient, Otto J. (Inventor)
1990-01-01
A method of effecting modifications at the surfaces of materials using low energy ion beams of known quantum state, purity, flux, and energy is presented. The ion beam is obtained by bombarding ion-generating molecules with electrons which are also at low energy. The electrons used to bombard the ion generating molecules are separated from the ions thus obtained and the ion beam is directed at the material surface to be modified. Depending on the type of ion generating molecules used, different ions can be obtained for different types of surface modifications such as oxidation and diamond film formation. One area of application is in the manufacture of semiconductor devices from semiconductor wafers.
Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model
NASA Astrophysics Data System (ADS)
Links, Jon; Shen, Yibing
2018-05-01
We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.
α-cluster states in 46,54Cr from double-folding potentials
NASA Astrophysics Data System (ADS)
Mohr, Peter
2017-10-01
α-cluster states in 46Cr and 54Cr are investigated in the double-folding model. This study complements a recent similar work by Souza and Miyake, Eur. Phys. J. A 53, 146 (2017), which was based on a specially shaped potential. Excitation energies, reduced widths, intercluster separations, and intra-band transition strengths are calculated and compared to experimental values for the ground state bands in 46Cr and 54Cr . The α-cluster potential is also applied to elastic scattering at low and intermediate energies. Here, as a byproduct, a larger radial extent of the neutron density in 50Ti is found.
Ground state structure of random magnets
DOE Office of Scientific and Technical Information (OSTI.GOV)
Bastea, S.; Duxbury, P.M.
1998-10-01
Using exact optimization methods, we find all of the ground states of ({plus_minus}h) random-field Ising magnets (RFIM) and of dilute antiferromagnets in a field (DAFF). The degenerate ground states are usually composed of isolated clusters (two-level systems) embedded in a frozen background. We calculate the paramagnetic response (sublattice response) and the ground state entropy for the RFIM (DAFF) due to these clusters. In both two and three dimensions there is a broad regime in which these quantities are strictly positive, even at irrational values of h/J (J is the exchange constant). {copyright} {ital 1998} {ital The American Physical Society}
DOE Office of Scientific and Technical Information (OSTI.GOV)
Borkowski, M.; Ciurylo, R.; Julienne, P. S.
2010-10-29
We study theoretically the properties of photoassociation spectra near the {sup 1}S{sub 0}-{sup 3}P{sub 1} inter-combination line of bosonic ytterbium. We construct a mass scaled model of the excited state interaction potential that well describes bound state energies obtained in a previous photoassociation experiment. We then use it to calculate theoretical photoassociation spectra in a range of ultracold temperatures using semianalytical theory developed by Bohn and Julienne.Photoassociation spectra not only give us the energies of excited bound states, but also provide information about the behavior of the ground state wavefunction. In fact, it can be shown that within the so-calledmore » reflection approximation the line intensity is proportional to the ground state wavefunction at the transition's Condon point. We show that in the case of ytterbium, the rotational structure of the photoassociation spectra depends heavily on the behavior of the ground-state wavefunction. The change of the scattering length from one isotope to another and the resulting occurence of shape resonances in higher partial waves determines the appearance and disapperance of rotational components, especially in the deeper lying states, whose respective Condon points lie near the ground state centrifugal barrier. Thus, photoassociation spectra differ qualitatively between isotopes.« less
Optical band gap studies on lithium aluminum silicate glasses doped with Cr3+ ions
NASA Astrophysics Data System (ADS)
El-Diasty, Fouad; Abdel Wahab, Fathy A.; Abdel-Baki, Manal
2006-11-01
Lithium aluminum silicate glass system (LAS) implanted with chromium ions is prepared. The reflectance and transmittance measurements are used to determine the dispersion of absorption coefficient. The optical data are explained in terms of the different oxidation states adopted by the chromium ions into the glass network. It is found that the oxidation state of the chromium depends on its concentration. Across a wide spectral range, 0.2-1.6μm, analysis of the fundamental absorption edge provides values for the average energy band gaps for allowed direct and indirect transitions. The optical absorption coefficient just below the absorption edge varies exponentially with photon energy indicating the presence of Urbach's tail. Such tail is decreased with the increase of the chromium dopant. From the analysis of the optical absorption data, the absorption peak at ground state exciton energy, the absorption at band gap, and the free exciton binding energy are determined. The extinction coefficient data are used to determine the Fermi energy level of the studied glasses. The metallization criterion is obtained and discussed exploring the nature of the glasses. The measured IR spectra of the different glasses are used to throw some light on the optical properties of the present glasses correlating them with their structure and composition.
Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.
Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P
2017-12-01
The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.
Qu, Chen; Bowman, Joel M
2016-09-14
We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm -1 and the barrier for the double-proton transfer on the PES is 2848 cm -1 , in good agreement with the directly-calculated ab initio value of 2853 cm -1 . The zero-point vibrational energy of 15 337 ± 7 cm -1 is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm -1 , which is roughly twice the experimental value. The tunneling splittings of (DCOOH) 2 and (DCOOD) 2 from one to three mode calculations are, as expected, smaller than that for (HCOOH) 2 and consistent with experiment.
Is the ground state of Yang-Mills theory Coulombic?
NASA Astrophysics Data System (ADS)
Heinzl, T.; Ilderton, A.; Langfeld, K.; Lavelle, M.; Lutz, W.; McMullan, D.
2008-08-01
We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-Abelian Coulomb fields is found to have a good overlap with the ground state for all charge separations. In fact, the overlap increases as the lattice regulator is removed. This opens up the possibility that the Coulomb state is the true ground state in the continuum limit.
Comparing On-Orbit and Ground Performance for an S-Band Software-Defined Radio
NASA Technical Reports Server (NTRS)
Chelmins, David T.; Welch, Bryan W.
2014-01-01
NASA's Space Communications and Navigation Testbed was installed on an external truss of the International Space Station in 2012. The testbed contains several software-defined radios (SDRs), including the Jet Propulsion Laboratory (JPL) SDR, which underwent performance testing throughout 2013 with NASAs Tracking and Data Relay Satellite System (TDRSS). On-orbit testing of the JPL SDR was conducted at S-band with the Glenn Goddard TDRSS waveform and compared against an extensive dataset collected on the ground prior to launch. This paper will focus on the development of a waveform power estimator on the ground post-launch and discuss the performance challenges associated with operating the power estimator in space.
Comparing On-Orbit and Ground Performance for an S-Band Software-Defined Radio
NASA Technical Reports Server (NTRS)
Chelmins, David; Welch, Bryan
2014-01-01
NASA's Space Communications and Navigation Testbed was installed on an external truss of the International Space Station in 2012. The testbed contains several software-defined radios (SDRs), including the Jet Propulsion Laboratory (JPL) SDR, which underwent performance testing throughout 2013 with NASA's Tracking and Data Relay Satellite System (TDRSS). On-orbit testing of the JPL SDR was conducted at S-band with the Glenn Goddard TDRSS waveform and compared against an extensive dataset collected on the ground prior to launch. This paper will focus on the development of a waveform power estimator on the ground post-launch and discuss the performance challenges associated with operating the power estimator in space.
Universal Features of Metastable State Energies in Cellular Matter
NASA Astrophysics Data System (ADS)
Kim, Sangwoo; Wang, Yiliang; Hilgenfeldt, Sascha
2018-06-01
Mechanical equilibrium states of cellular matter are overwhelmingly metastable and separated from each other by topology changes. Using theory and simulations, it is shown that for a wide class of energy functionals in 2D, including those describing tissue cell layers, local energy differences between neighboring metastable states as well as global energy differences between initial states and ground states are governed by simple, universal relations. Knowledge of instantaneous length of an edge undergoing a T 1 transition is sufficient to predict local energy changes, while the initial edge length distribution yields a successful prediction for the global energy difference. An analytical understanding of the model parameters is provided.
Migratory connectivity of american woodcock using band return data
Moore, Joseph D.; Krementz, David G.
2017-01-01
American woodcock (Scolopax minor) are managed as a Central and an Eastern population in the United States and Canada based on band return data showing little crossover between populations or management regions. The observed proportion of crossover between management regions, however, depends on the criteria used to subset the band return data. We analyzed the amount of crossover between management regions using only band return records that represent complete migrations between the breeding and wintering grounds by using only band return records in which the capture took place during the breeding season and the band recovery took place during the wintering season or vice versa (n = 224). Additionally, we applied spatial statistics and a clustering algorithm to investigate woodcock migratory connectivity using this subset of migratory woodcock band return records. Using raw counts, 17.9% of records showed crossover between management regions, a higher proportion than the <5% crossover reported in studies that did not use only migratory band returns. Our results showed woodcock from the breeding grounds in the Central Region largely migrate to destinations within the Central Region, whereas woodcock from the breeding grounds in the Eastern Region migrate to destinations across the entire wintering range and mix with individuals from the Central Region. Using the division coefficient, we estimated that 54% of woodcock from the breeding grounds of the Eastern Region migrate to the Central Region wintering grounds. Our result that many woodcock from separate regions of the breeding grounds mix on the wintering grounds has implications for the 2-region basis for woodcock management. Elucidating finer scale movement patterns among regions provides a basis for reassessing the need for separate management regions to ensure optimal conservation and management of the species.
Quasiparticle energy bands and Fermi surfaces of monolayer NbSe2
NASA Astrophysics Data System (ADS)
Kim, Sejoong; Son, Young-Woo
2017-10-01
A quasiparticle band structure of a single layer 2 H -NbSe2 is reported by using first-principles G W calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape when comparing those using conventional mean-field calculation methods. Owing to a broken inversion symmetry in the trigonal prismatic single layer structure, the spin-orbit interaction is included and its impact on the Fermi surface and quasiparticle energy bands are discussed. We also calculate the doping dependent static susceptibilities from the band structures obtained by the mean-field calculation as well as G W calculation with and without spin-orbit interactions. A complete tight-binding model is constructed within the three-band third nearest neighbor hoppings and is shown to reproduce our G W quasiparticle energy bands and Fermi surface very well. Considering variations of the Fermi surface shapes depending on self-energy corrections and spin-orbit interactions, we discuss the formations of charge density wave (CDW) with different dielectric environments and their implications on recent controversial experimental results on CDW transition temperatures.
Observation of γ-vibrations and alignments built on non-ground-state configurations in ¹⁵⁶Dy
Zhu, C. -H.; Hartley, D. J.; Riedinger, L. L.; ...
2015-03-26
The exact nature of the lowest K π=2⁺ rotational bands in all deformed nuclei remains obscure. Traditionally they are assumed to be collective vibrations of the nuclear shape in the γ degree of freedom perpendicular to the nuclear symmetry axis. Very few such γ-bands have been traced past the usual back-bending rotational alignments of high-j nucleons. We have investigated the structure of positive-parity bands in the N=90 nucleus ¹⁵⁶Dy, using the ¹⁴⁸Nd(¹²C,4n)¹⁵⁶Dy reaction at 65 MeV, observing the resulting γ-ray transitions with the Gammasphere array. The even- and odd-spin members of the π=2⁺ γ-band are observed to 32⁺ and 31⁺more » respectively. This rotational band faithfully tracks the ground-state configuration to the highest spins. The members of a possible γ-vibration built on the aligned yrast S-band are observed to spins 28⁺ and 27⁺. An even-spin positive-parity band, observed to spin 24⁺, is a candidate for an aligned S-band built on the seniority-zero configuration of the 0₂⁺ state at 676 keV. As a result, the crossing of this band with the 0₂⁺ band is at hw c = 0.28(1) MeV and is consistent with the configuration of the 0₂⁺ band not producing any blocking of the monopole pairing.« less
NASA Astrophysics Data System (ADS)
Boettcher, Igor; Herbut, Igor F.
2018-02-01
We investigate unconventional superconductivity in three-dimensional electronic systems with the chemical potential close to a quadratic band touching point in the band dispersion. Short-range interactions can lead to d -wave superconductivity, described by a complex tensor order parameter. We elucidate the general structure of the corresponding Ginzburg-Landau free energy and apply these concepts to the case of an isotropic band touching point. For a vanishing chemical potential, the ground state of the system is given by the superconductor analogue of the uniaxial nematic state, which features line nodes in the excitation spectrum of quasiparticles. In contrast to the theory of real tensor order in liquid crystals, however, the ground state is selected here by the sextic terms in the free energy. At a finite chemical potential, the nematic state has an additional instability at weak coupling and low temperatures. In particular, the one-loop coefficients in the free energy indicate that at weak coupling genuinely complex orders, which break time-reversal symmetry, are energetically favored. We relate our analysis to recent measurements in the half-Heusler compound YPtBi and discuss the role of cubic crystal symmetry.
Re-examination of the Cs2 ground singlet X1Σg+ and triplet a3Σu+ states
NASA Astrophysics Data System (ADS)
Sovkov, Vladimir B.; Xie, Feng; Lyyra, A. Marjatta; Ahmed, Ergin H.; Ma, Jie; Jia, Suotang
2017-09-01
This paper clarifies the disagreement in the depth of the potential energy curve of the cesium dimer singlet ground state which has lasted for nearly a decade. We point out that the origin of this disagreement must be a technical misprint in the values of the three binding energies reported by Danzl et al. [Science 321, 1062 (2008)], while the X1Σg+ state potential reported by Coxon and Hajigeorgiou [J. Chem. Phys. 132, 094105 (2010)], based on experimental data by Amiot and Dulieu [J. Chem. Phys. 117, 5155 (2002)], is quite correct. We have recalculated the potential energy function of the triplet ground state a3Σu+ by using the available experimental data spanning both the attractive and the repulsive branches so that the potential energy function complies asymptotically with the singlet ground state X1Σg+ potential energy function by Coxon and Hajigeorgiou. This is important for the simulation of the near dissociation properties such as Feshbach resonances, which are typically observed in modern experiments with ultracold atoms and molecules.
Ground-state properties of neutron magic nuclei
DOE Office of Scientific and Technical Information (OSTI.GOV)
Saxena, G., E-mail: gauravphy@gmail.com; Kaushik, M.
2017-03-15
A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of themore » proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.« less
NASA Astrophysics Data System (ADS)
Gharaibeh, Mohammed; Clouthier, Dennis J.; Tarroni, Riccardo
2016-06-01
The electronic spectra of the HBBr and DBBr free radicals have been studied in depth. These species were prepared in a pulsed electric discharge jet using a precursor mixture of BBr3 vapor and H2 or D2 in high pressure argon. Transitions to the electronic excited state of the jet-cooled radicals were probed with laser-induced fluorescence and the ground state energy levels were measured from the single vibronic level emission spectra. HBBr has an extensive band system in the red which involves a linear-bent transition between the two Renner-Teller components of what would be a 2Π state at linearity. We have used high level ab initio theory to calculate potential energy surfaces for the bent 2A' ground state and the linear A˜ 2A″Π excited state and we have determined the ro-vibronic energy levels variationally, including spin orbit effects. The correspondence between the computed and experimentally observed transition frequencies, upper state level symmetries, and H and B isotope shifts was used to make reliable assignments. We have shown that the ground state barriers to linearity, which range from 10 000 cm-1 in HBF to 2700 cm-1 in BH2, are inversely related to the energy of the first excited 2Σ (2A') electronic state. This suggests that a vibronic coupling mechanism is responsible for the nonlinear equilibrium geometries of the ground states of the HBX free radicals.
NASA Astrophysics Data System (ADS)
Schmidt, Matthew; Roy, Pierre-Nicholas
2018-03-01
We extend the Langevin equation Path Integral Ground State (LePIGS), a ground state quantum molecular dynamics method, to simulate flexible molecular systems and calculate both energetic and structural properties. We test the approach with the H2O and D2O monomers and dimers. We systematically optimize all simulation parameters and use a unity trial wavefunction. We report ground state energies, dissociation energies, and structural properties using three different water models, two of which are empirically based, q-TIP4P/F and q-SPC/Fw, and one which is ab initio, MB-pol. We demonstrate that our energies calculated from LePIGS can be merged seamlessly with low temperature path integral molecular dynamics calculations and note the similarities between the two methods. We also benchmark our energies against previous diffusion Monte Carlo calculations using the same potentials and compare to experimental results. We further demonstrate that accurate vibrational energies of the H2O and D2O monomer can be calculated from imaginary time correlation functions generated from the LePIGS simulations using solely the unity trial wavefunction.
Bogolyubov inequality for the ground state and its application to interacting rotor systems
NASA Astrophysics Data System (ADS)
Wojtkiewicz, Jacek; Pusz, Wiesław; Stachura, Piotr
2017-10-01
We have formulated and proved the Bogolyubov inequality for operators at zero temperature. So far this inequality has been known for matrices, and we were able to extend it to certain class of operators. We have also applied this inequality to the system of interacting rotors. We have shown that if: (i) the dimension of the lattice is 1 or 2, (ii) the interaction decreases sufficiently fast with a distance, and (iii) there is an energy gap over the ground state, then the spontaneous magnetization in the ground state is zero, i.e. there is no LRO in the system. We present also heuristic arguments (of perturbation-theoretic nature) suggesting that one- and two-dimensional systems of interacting rotors have the energy gap independent of the system size if the interaction is sufficiently small.
Engineered Mott ground state in a LaTiO3+δ/LaNiO3 heterostructure
NASA Astrophysics Data System (ADS)
Cao, Yanwei; Liu, Xiaoran; Kareev, M.; Choudhury, D.; Middey, S.; Meyers, D.; Kim, J.-W.; Ryan, P. J.; Freeland, J. W.; Chakhalian, J.
2016-01-01
In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO3 have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited experimental understanding of the electronic and orbital states emerging from interfacial charge transfer and their connections to the modified band structure at the interface. Towards this goal, we have synthesized a prototypical superlattice composed of a correlated metal LaNiO3 and a doped Mott insulator LaTiO3+δ, and investigated its electronic structure by resonant X-ray absorption spectroscopy combined with X-ray photoemission spectroscopy, electrical transport and theory calculations. The heterostructure exhibits interfacial charge transfer from Ti to Ni sites, giving rise to an insulating ground state with orbital polarization and eg orbital band splitting. Our findings demonstrate how the control over charge at the interface can be effectively used to create exotic electronic, orbital and spin states.
Engineered Mott ground state in a LaTiO3+δ/LaNiO3 heterostructure
Cao, Yanwei; Liu, Xiaoran; Kareev, M.; Choudhury, D.; Middey, S.; Meyers, D.; Kim, J.-W.; Ryan, P. J.; Freeland, J.W.; Chakhalian, J.
2016-01-01
In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO3 have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited experimental understanding of the electronic and orbital states emerging from interfacial charge transfer and their connections to the modified band structure at the interface. Towards this goal, we have synthesized a prototypical superlattice composed of a correlated metal LaNiO3 and a doped Mott insulator LaTiO3+δ, and investigated its electronic structure by resonant X-ray absorption spectroscopy combined with X-ray photoemission spectroscopy, electrical transport and theory calculations. The heterostructure exhibits interfacial charge transfer from Ti to Ni sites, giving rise to an insulating ground state with orbital polarization and eg orbital band splitting. Our findings demonstrate how the control over charge at the interface can be effectively used to create exotic electronic, orbital and spin states. PMID:26791402
Engineered Mott ground state in a LaTiO 3+δ/LaNiO 3 heterostructure
Cao, Yanwei; Liu, Xiaoran; Kareev, M.; ...
2016-01-21
In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO 3 have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited experimental understanding of the electronic and orbital states emerging from interfacial charge transfer and their connections to the modified band structure at the interface. Towards this goal, we have synthesized a prototypical superlattice composed of a correlated metal LaNiO 3 and a doped Mott insulator LaTiO 3+δ, and investigated its electronic structure by resonant X-ray absorption spectroscopy combined with X-ray photoemission spectroscopy, electrical transport and theory calculations.more » The heterostructure exhibits interfacial charge transfer from Ti to Ni sites, giving rise to an insulating ground state with orbital polarization and e g orbital band splitting. Here, our findings demonstrate how the control over charge at the interface can be effectively used to create exotic electronic, orbital and spin states.« less
NASA Astrophysics Data System (ADS)
Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye A.; Sun, Yi-Yang; Zhang, Shengbai; Zhang, Peihong
2016-02-01
The quasiparticle band gap is one of the most important materials properties for photovoltaic applications. Often the band gap of a photovoltaic material is determined (and can be controlled) by various factors, complicating predictive materials optimization. An in-depth understanding of how these factors affect the size of the gap will provide valuable guidance for new materials discovery. Here we report a comprehensive investigation on the band gap formation mechanism in organic-inorganic hybrid perovskites by decoupling various contributing factors which ultimately determine their electronic structure and quasiparticle band gap. Major factors, namely, quasiparticle self-energy, spin-orbit coupling, and structural distortions due to the presence of organic molecules, and their influences on the quasiparticle band structure of organic-inorganic hybrid perovskites are illustrated. We find that although methylammonium cations do not contribute directly to the electronic states near band edges, they play an important role in defining the band gap by introducing structural distortions and controlling the overall lattice constants. The spin-orbit coupling effects drastically reduce the electron and hole effective masses in these systems, which is beneficial for high carrier mobilities and small exciton binding energies.
Size Reduction of Hamiltonian Matrix for Large-Scale Energy Band Calculations Using Plane Wave Bases
NASA Astrophysics Data System (ADS)
Morifuji, Masato
2018-01-01
We present a method of reducing the size of a Hamiltonian matrix used in calculations of electronic states. In the electronic states calculations using plane wave basis functions, a large number of plane waves are often required to obtain precise results. Even using state-of-the-art techniques, the Hamiltonian matrix often becomes very large. The large computational time and memory necessary for diagonalization limit the widespread use of band calculations. We show a procedure of deriving a reduced Hamiltonian constructed using a small number of low-energy bases by renormalizing high-energy bases. We demonstrate numerically that the significant speedup of eigenstates evaluation is achieved without losing accuracy.
NASA Astrophysics Data System (ADS)
Zhang, A.; Chen, S.; Fan, S.; Min, C.
2017-12-01
Precipitation is one of the basic elements of regional and global climate change. Not only does the precipitation have a great impact on the earth's hydrosphere, but also plays a crucial role in the global energy balance. S-band ground-based dual-polarization radar has the excellent performance of identifying the different phase states of precipitation, which can dramatically improve the accuracy of hail identification and quantitative precipitation estimation (QPE). However, the ground-based radar cannot measure the precipitation in mountains, sparsely populated plateau, desert and ocean because of the ground-based radar void. The Unites States National Aeronautics and Space Administration (NASA) and Japan Aerospace Exploration Agency (JAXA) have launched the Global Precipitation Measurement (GPM) for almost three years. GPM is equipped with a GPM Microwave Imager (GMI) and a Dual-frequency (Ku- and Ka-band) Precipitation Radar (DPR) that covers the globe between 65°S and 65°N. The main parameters and the detection method of DPR are different from those of ground-based radars, thus, the DPR's reliability and capability need to be investigated and evaluated by the ground-based radar. This study compares precipitation derived from the ground-based radar measurement to that derived from the DPR's observations. The ground-based radar is a S-band dual-polarization radar deployed near an airport in the west of Zhuhai city. The ground-based quantitative precipitation estimates are with a high resolution of 1km×1km×6min. It shows that this radar covers the whole Pearl River Delta of China, including Hong Kong and Macao. In order to quantify the DPR precipitation quantification capabilities relative to the S-band radar, statistical metrics used in this study are as follows: the difference (Dif) between DPR and the S-band radar observation, root-mean-squared error (RMSE) and correlation coefficient (CC). Additionally, Probability of Detection (POD) and False Alarm Ratio
Ground-State Hyperfine Structure of Heavy Hydrogen-Like Ions
NASA Astrophysics Data System (ADS)
Kühl, T.; Borneis, S.; Dax, A.; Engel, T.; Faber, S.; Gerlach, M.; Holbrow, C.; Huber, G.; Marx, D.; Merz, P.; Quint, W.; Schmitt, F.; Seelig, P.; Tomaselli, M.; Winter, H.; Wuertz, M.; Beckert, K.; Franzke, B.; Nolden, F.; Reich, H.; Steck, M.
Contributions of quantum electrodynamics (QED) to the combined electric and magnetic interaction between the electron and the nucleus can be studied by optical spectroscopy in high-Z hydrogen-like heavy ions. The transition studied is the ground-state hyperfine structure transition, well known from the 21 cm line in atomic hydrogen. The hyperfine splitting of the is ground state of hydrogen-like systems constitutes the simplest and most basic magnetic interaction in atomic physics. The Z3-increase leads to a transition energy in the UV-region of the optical spectrum for the case of Bi82+. At the same time, the QED correction rises to nearly 1 fraction of higher order contributions. This situation is particularly useful for a comparison with non-perturbative QED calculations. The combination of exceptionally intense electric and magnetic fields electric and magnetic fields is unique. This transition has become accessible to precision laser spectroscopy at the high-energy heavy-ion storage ring at GSI-Darmstadt in the hydrogen-like 209Bi82+ and 207Pb81+. In the meantime, 165Ho66+ and 185,187Re74+ were also studied with reduced resolution by conventional optical spectroscopy at the SuperEBIT ion trap at Lawrence Livermore National Laboratory.
Origin of multiple band gap values in single width nanoribbons
Goyal, Deepika; Kumar, Shailesh; Shukla, Alok; Kumar, Rakesh
2016-01-01
Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high performance molecular-electronics based devices. However, multiple band gaps commonly observed in graphene nanoribbons of the same width, fabricated in same slot of experiments, remain unresolved, and raise a critical concern over scalable production of pristine and/or hetero-structure nanoribbons with deterministic properties and functionalities for plethora of applications. Here, we show that a modification in the depth of potential wells in the periodic direction of a supercell on relative shifting of passivating atoms at the edges is the origin of multiple band gap values in nanoribbons of the same width in a crystallographic orientation, although they carry practically the same ground state energy. The results are similar when calculations are extended from planar graphene to buckled silicene nanoribbons. Thus, the findings facilitate tuning of the electronic properties of quasi-one-dimensional materials such as bio-molecular chains, organic and inorganic nanoribbons by performing edge engineering. PMID:27808172
NASA Astrophysics Data System (ADS)
Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Tew, David P.
2008-06-01
Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and ``exact'' full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased ``fixed-node'' diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm-1 in Cartesian coordinates and 22.6 cm-1 in normal coordinates, with an uncertainty of 2-3 cm-1. This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm-1. The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm-1. These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm-1, and agree well with the experimental values of 21.6 and 2.9 cm-1 for the H and D transfer, respectively.
Wang, Yimin; Braams, Bastiaan J; Bowman, Joel M; Carter, Stuart; Tew, David P
2008-06-14
Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcalmol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively.
X-band Uplink Ground Systems Development
NASA Technical Reports Server (NTRS)
Johns, C. E.
1984-01-01
The development of the X-band exciter and Doppler extractor equipment for the X-band uplink was completed. Stability measurements were made on the exciter and Doppler reference signals and the results are presented.
Analytical ground state for the Jaynes-Cummings model with ultrastrong coupling
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zhang Yuanwei; Institute of Theoretical Physics, Shanxi University, Taiyuan 030006; Chen Gang
2011-06-15
We present a generalized variational method to analytically obtain the ground-state properties of the Jaynes-Cummings model with the ultrastrong coupling. An explicit expression for the ground-state energy, which agrees well with the numerical simulation in a wide range of the experimental parameters, is given. In particular, the introduced method can successfully solve this Jaynes-Cummings model with the positive detuning (the atomic resonant level is larger than the photon frequency), which cannot be treated in the adiabatical approximation and the generalized rotating-wave approximation. Finally, we also demonstrate analytically how to control the mean photon number by means of the current experimentalmore » parameters including the photon frequency, the coupling strength, and especially the atomic resonant level.« less
Nuclear equation of state from ground and collective excited state properties of nuclei
NASA Astrophysics Data System (ADS)
Roca-Maza, X.; Paar, N.
2018-07-01
This contribution reviews the present status on the available constraints to the nuclear equation of state (EoS) around saturation density from nuclear structure calculations on ground and collective excited state properties of atomic nuclei. It concentrates on predictions based on self-consistent mean-field calculations, which can be considered as an approximate realization of an exact energy density functional (EDF). EDFs are derived from effective interactions commonly fitted to nuclear masses, charge radii and, in many cases, also to pseudo-data such as nuclear matter properties. Although in a model dependent way, EDFs constitute nowadays a unique tool to reliably and consistently access bulk ground state and collective excited state properties of atomic nuclei along the nuclear chart as well as the EoS. For comparison, some emphasis is also given to the results obtained with the so called ab initio approaches that aim at describing the nuclear EoS based on interactions fitted to few-body data only. Bridging the existent gap between these two frameworks will be essential since it may allow to improve our understanding on the diverse phenomenology observed in nuclei. Examples on observations from astrophysical objects and processes sensitive to the nuclear EoS are also briefly discussed. As the main conclusion, the isospin dependence of the nuclear EoS around saturation density and, to a lesser extent, the nuclear matter incompressibility remain to be accurately determined. Experimental and theoretical efforts in finding and measuring observables specially sensitive to the EoS properties are of paramount importance, not only for low-energy nuclear physics but also for nuclear astrophysics applications.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Inaoka, Takeshi, E-mail: inaoka@phys.u-ryukyu.ac.jp; Furukawa, Takuro; Toma, Ryo
By means of a hybrid density-functional method, we investigate the tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge. We consider [001], [111], and [110] uniaxial tensility and (001), (111), and (110) biaxial tensility. Under the condition of no normal stress, we determine both normal compression and internal strain, namely, relative displacement of two atoms in the primitive unit cell, by minimizing the total energy. We identify those strain types which can induce the band-gap transition, and evaluate the critical strain coefficient where the gap transition occurs. Either normal compression or internal strain operatesmore » unfavorably to induce the gap transition, which raises the critical strain coefficient or even blocks the transition. We also examine how each type of tensile strain decreases the band-gap energy, depending on its orientation. Our analysis clearly shows that synergistic operation of strain orientation and band anisotropy has a great influence on the gap transition and the gap energy.« less
Band-edges and band-gap in few-layered transition metal dichalcogenides
NASA Astrophysics Data System (ADS)
Bhunia, Hrishikesh; Pal, Amlan J.
2018-05-01
We have considered liquid-exfoliated transition metal dichalcogenides (WS2, WSe2, MoS2, and MoSe2) and studied their band-edges and band-gap through scanning tunneling spectroscopy (STS) and density of states. A monolayer, bilayer (2L), and trilayer (3L) of each of the layered materials were characterized to derive the energies. Upon an increase in the number of layers, both the band-edges were found to shift towards the Fermi energy. The results from the exfoliated nanosheets have been compared with reported STS studies of MoS2 and WSe2 formed through chemical vapor deposition or molecular beam epitaxy methods; an uncontrolled lattice strain existed in such 2L and 3L nanoflakes due to mismatch in stacking-patterns between the monolayers affecting their energies. In the present work, the layers formed through the liquid-exfoliation process retained their interlayer coupling or stacking-sequence prevalent to the bulk and hence allowed determination of band-energies in these strain-free two-dimensional materials.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gou, Dezhi; Kuang, Xiaoyu, E-mail: scu-kuang@163.com; Gao, Yufeng
2015-01-21
In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Åmore » and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.« less
Contributions of oxygen vacancies and titanium interstitials to band-gap states of reduced titania
NASA Astrophysics Data System (ADS)
Li, Jingfeng; Lazzari, Rémi; Chenot, Stéphane; Jupille, Jacques
2018-01-01
The spectroscopic fingerprints of the point defects of titanium dioxide remain highly controversial. Seemingly indisputable experiments lead to conflicting conclusions in which oxygen vacancies and titanium interstitials are alternately referred to as the primary origin of the Ti 3 d band-gap states. We report on experiments performed by electron energy loss spectroscopy whose key is the direct annealing of only the very surface of rutile TiO2(110 ) crystals and the simultaneous measurement of its temperature via the Bose-Einstein loss/gain ratio. By surface preparations involving reactions with oxygen and water vapor, in particular, under electron irradiation, vacancy- and interstitial-related band-gap states are singled out. Off-specular measurements reveal that both types of defects contribute to a unique charge distribution that peaks in subsurface layers with a common dispersive behavior.
Cavity optomechanics -- beyond the ground state
NASA Astrophysics Data System (ADS)
Meystre, Pierre
2011-05-01
The coupling of coherent optical systems to micromechanical devices, combined with breakthroughs in nanofabrication and in ultracold science, has opened up the exciting new field of cavity optomechanics. Cooling of the vibrational motion of a broad range on oscillating cantilevers and mirrors near their ground state has been demonstrated, and the ground state of at least one such system has now been reached. Cavity optomechanics offers much promise in addressing fundamental physics questions and in applications such as the detection of feeble forces and fields, or the coherent control of AMO systems and of nanoscale electromechanical devices. However, these applications require taking cavity optomechanics ``beyond the ground state.'' This includes the generation and detection of squeezed and other non-classical states, the transfer of squeezing between electromagnetic fields and motional quadratures, and the development of measurement schemes for the characterization of nanomechanical structures. The talk will present recent ``beyond ground state'' developments in cavity optomechanics. We will show how the magnetic coupling between a mechanical membrane and a BEC - or between a mechanical tuning fork and a nanoscale cantilever - permits to control and monitor the center-of-mass position of the mechanical system, and will comment on the measurement back-action on the membrane motion. We will also discuss of state transfer between optical and microwave fields and micromechanical devices. Work done in collaboration with Dan Goldbaum, Greg Phelps, Keith Schwab, Swati Singh, Steve Steinke, Mehmet Tesgin, and Mukund Vengallatore and supported by ARO, DARPA, NSF, and ONR.
On the ground state of Yang-Mills theory
NASA Astrophysics Data System (ADS)
Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.
2011-08-01
We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.
Improved cache performance in Monte Carlo transport calculations using energy banding
NASA Astrophysics Data System (ADS)
Siegel, A.; Smith, K.; Felker, K.; Romano, P.; Forget, B.; Beckman, P.
2014-04-01
We present an energy banding algorithm for Monte Carlo (MC) neutral particle transport simulations which depend on large cross section lookup tables. In MC codes, read-only cross section data tables are accessed frequently, exhibit poor locality, and are typically too much large to fit in fast memory. Thus, performance is often limited by long latencies to RAM, or by off-node communication latencies when the data footprint is very large and must be decomposed on a distributed memory machine. The proposed energy banding algorithm allows maximal temporal reuse of data in band sizes that can flexibly accommodate different architectural features. The energy banding algorithm is general and has a number of benefits compared to the traditional approach. In the present analysis we explore its potential to achieve improvements in time-to-solution on modern cache-based architectures.
Ground state of excitonic molecules by the Green's-function Monte Carlo method
DOE Office of Scientific and Technical Information (OSTI.GOV)
Lee, M.A.; Vashishta, P.; Kalia, R.K.
1983-12-26
The ground-state energy of excitonic molecules is evaluated as a function of the ratio of electron and hole masses, sigma, with use of the Green's-function Monte Carlo method. For all sigma, the Green's-function Monte Carlo energies are significantly lower than the variational estimates and in favorable agreement with experiments. In excitonic rydbergs, the binding energy of the positronium molecule (sigma = 1) is predicted to be -0.06 and for sigma<<1, the Green's-function Monte Carlo energies agree with the ''exact'' limiting behavior, E = -2.346+0.764sigma.
QED Effects in Molecules: Test on Rotational Quantum States of H2
NASA Astrophysics Data System (ADS)
Salumbides, E. J.; Dickenson, G. D.; Ivanov, T. I.; Ubachs, W.
2011-07-01
Quantum electrodynamic effects have been systematically tested in the progression of rotational quantum states in the XΣg+1, v=0 vibronic ground state of molecular hydrogen. High-precision Doppler-free spectroscopy of the EFΣg+1-XΣg+1 (0,0) band was performed with 0.005cm-1 accuracy on rotationally hot H2 (with rotational quantum states J up to 16). QED and relativistic contributions to rotational level energies as high as 0.13cm-1 are extracted, and are in perfect agreement with recent calculations of QED and high-order relativistic effects for the H2 ground state.
Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes
Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; ...
2014-08-11
Here, we report that the reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cobaloxime systems experimentally and using a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.
Superdeformed and Triaxial States in 42Ca
NASA Astrophysics Data System (ADS)
Hadyńska-KlÈ©k, K.; Napiorkowski, P. J.; Zielińska, M.; Srebrny, J.; Maj, A.; Azaiez, F.; Valiente Dobón, J. J.; Kicińska-Habior, M.; Nowacki, F.; Naïdja, H.; Bounthong, B.; Rodríguez, T. R.; de Angelis, G.; Abraham, T.; Anil Kumar, G.; Bazzacco, D.; Bellato, M.; Bortolato, D.; Bednarczyk, P.; Benzoni, G.; Berti, L.; Birkenbach, B.; Bruyneel, B.; Brambilla, S.; Camera, F.; Chavas, J.; Cederwall, B.; Charles, L.; Ciemała, M.; Cocconi, P.; Coleman-Smith, P.; Colombo, A.; Corsi, A.; Crespi, F. C. L.; Cullen, D. M.; Czermak, A.; Désesquelles, P.; Doherty, D. T.; Dulny, B.; Eberth, J.; Farnea, E.; Fornal, B.; Franchoo, S.; Gadea, A.; Giaz, A.; Gottardo, A.; Grave, X.; GrÈ©bosz, J.; Görgen, A.; Gulmini, M.; Habermann, T.; Hess, H.; Isocrate, R.; Iwanicki, J.; Jaworski, G.; Judson, D. S.; Jungclaus, A.; Karkour, N.; Kmiecik, M.; Karpiński, D.; Kisieliński, M.; Kondratyev, N.; Korichi, A.; Komorowska, M.; Kowalczyk, M.; Korten, W.; Krzysiek, M.; Lehaut, G.; Leoni, S.; Ljungvall, J.; Lopez-Martens, A.; Lunardi, S.; Maron, G.; Mazurek, K.; Menegazzo, R.; Mengoni, D.; Merchán, E.; MÈ©czyński, W.; Michelagnoli, C.; Mierzejewski, J.; Million, B.; Myalski, S.; Napoli, D. R.; Nicolini, R.; Niikura, M.; Obertelli, A.; Özmen, S. F.; Palacz, M.; Próchniak, L.; Pullia, A.; Quintana, B.; Rampazzo, G.; Recchia, F.; Redon, N.; Reiter, P.; Rosso, D.; Rusek, K.; Sahin, E.; Salsac, M.-D.; Söderström, P.-A.; Stefan, I.; Stézowski, O.; Styczeń, J.; Theisen, Ch.; Toniolo, N.; Ur, C. A.; Vandone, V.; Wadsworth, R.; Wasilewska, B.; Wiens, A.; Wood, J. L.; Wrzosek-Lipska, K.; ZiÈ©bliński, M.
2016-08-01
Shape parameters of a weakly deformed ground-state band and highly deformed slightly triaxial sideband in 42Ca were determined from E 2 matrix elements measured in the first low-energy Coulomb excitation experiment performed with AGATA. The picture of two coexisting structures is well reproduced by new state-of-the-art large-scale shell model and beyond-mean-field calculations. Experimental evidence for superdeformation of the band built on 02+ has been obtained and the role of triaxiality in the A ˜40 mass region is discussed. Furthermore, the potential of Coulomb excitation as a tool to study superdeformation has been demonstrated for the first time.
Baseline brain energy supports the state of consciousness.
Shulman, Robert G; Hyder, Fahmeed; Rothman, Douglas L
2009-07-07
An individual, human or animal, is defined to be in a conscious state empirically by the behavioral ability to respond meaningfully to stimuli, whereas the loss of consciousness is defined by unresponsiveness. PET measurements of glucose or oxygen consumption show a widespread approximately 45% reduction in cerebral energy consumption with anesthesia-induced loss of consciousness. Because baseline brain energy consumption has been shown by (13)C magnetic resonance spectroscopy to be almost exclusively dedicated to neuronal signaling, we propose that the high level of brain energy is a necessary property of the conscious state. Two additional neuronal properties of the conscious state change with anesthesia. The delocalized fMRI activity patterns in rat brain during sensory stimulation at a higher energy state (close to the awake) collapse to a contralateral somatosensory response at lower energy state (deep anesthesia). Firing rates of an ensemble of neurons in the rat somatosensory cortex shift from the gamma-band range (20-40 Hz) at higher energy state to <10 Hz at lower energy state. With the conscious state defined by the individual's behavior and maintained by high cerebral energy, measurable properties of that state are the widespread fMRI patterns and high frequency neuronal activity, both of which support the extensive interregional communication characteristic of consciousness. This usage of high brain energies when the person is in the "state" of consciousness differs from most studies, which attend the smaller energy increments observed during the stimulations that form the "contents" of that state.
Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura
2015-08-11
The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.
Ground state, collective mode, phase soliton and vortex in multiband superconductors.
Lin, Shi-Zeng
2014-12-10
This article reviews theoretical and experimental work on the novel physics in multiband superconductors. Multiband superconductors are characterized by multiple superconducting energy gaps in different bands with interaction between Cooper pairs in these bands. The discovery of prominent multiband superconductors MgB2 and later iron-based superconductors, has triggered enormous interest in multiband superconductors. The most recently discovered superconductors exhibit multiband features. The multiband superconductors possess novel properties that are not shared with their single-band counterpart. Examples include: the time-reversal symmetry broken state in multiband superconductors with frustrated interband couplings; the collective oscillation of number of Cooper pairs between different bands, known as the Leggett mode; and the phase soliton and fractional vortex, which are the main focus of this review. This review presents a survey of a wide range of theoretical exploratory and experimental investigations of novel physics in multiband superconductors. A vast amount of information derived from these studies is shown to highlight unusual and unique properties of multiband superconductors and to reveal the challenges and opportunities in the research on the multiband superconductivity.
Johansson, M B; Kristiansen, P T; Duda, L; Niklasson, G A; Österlund, L
2016-11-30
Nanocrystalline tungsten trioxide (WO3) thin films prepared by DC magnetron sputtering have been studied using soft x-ray spectroscopy and optical spectrophotometry. Resonant inelastic x-ray scattering (RIXS) measurements reveal band gap states in sub-stoichiometric γ-WO3-x with x = 0.001-0.005. The energy positions of these states are in good agreement with recently reported density functional calculations. The results were compared with optical absorption measurements in the near infrared spectral region. An optical absorption peak at 0.74 eV is assigned to intervalence transfer of polarons between W sites. A less prominent peak at energies between 0.96 and 1.16 eV is assigned to electron excitation of oxygen vacancies. The latter results are supported by RIXS measurements, where an energy loss in this energy range was observed, and this suggests that electron transfer processes involving transitions from oxygen vacancy states can be observed in RIXS. Our results have implications for the interpretation of optical properties of WO3, and the optical transitions close to the band gap, which are important in photocatalytic and photoelectrochemical applications.
Search for the 73Ga ground-state doublet splitting in the β decay of 73Zn
NASA Astrophysics Data System (ADS)
Vedia, V.; Paziy, V.; Fraile, L. M.; Mach, H.; Walters, W. B.; Aprahamian, A.; Bernards, C.; Briz, J. A.; Bucher, B.; Chiara, C. J.; Dlouhý, Z.; Gheorghe, I.; GhiÅ£ǎ, D.; Hoff, P.; Jolie, J.; Köster, U.; Kurcewicz, W.; Licǎ, R.; Mǎrginean, N.; Mǎrginean, R.; Olaizola, B.; Régis, J.-M.; Rudigier, M.; Sava, T.; Simpson, G. S.; Stǎnoiu, M.; Stroe, L.
2017-09-01
The existence of two close-lying nuclear states in 73Ga has recently been experimentally determined: a 1 /2- spin-parity for the ground state was measured in a laser spectroscopy experiment, while a Jπ=3 /2- level was observed in transfer reactions. This scenario is supported by Coulomb excitation studies, which set a limit for the energy splitting of 0.8 keV. In this work, we report on the study of the excited structure of 73Ga populated in the β decay of 73Zn produced at ISOLDE, CERN. Using β -gated, γ -ray singles, and γ -γ coincidences, we have searched for energy differences to try to delimit the ground-state energy splitting, providing a more stringent energy difference limit. Three new half-lives of excited states in 73Ga have been measured using the fast-timing method with LaBr3(Ce) detectors. From our study, we help clarify the excited structure of 73Ga and we extend the existing 73Zn decay to 73Ga with 8 new energy levels and 35 γ transitions. We observe a 195-keV transition consistent with a γ ray de-exciting a short-lived state in the β -decay parent 73Zn.
Ground-based testing of the dynamics of flexible space structures using band mechanisms
NASA Technical Reports Server (NTRS)
Yang, L. F.; Chew, Meng-Sang
1991-01-01
A suspension system based on a band mechanism is studied to provide the free-free conditions for ground based validation testing of flexible space structures. The band mechanism consists of a noncircular disk with a convex profile, preloaded by torsional springs at its center of rotation so that static equilibrium of the test structure is maintained at any vertical location; the gravitational force will be directly counteracted during dynamic testing of the space structure. This noncircular disk within the suspension system can be configured to remain unchanged for test articles with the different weights as long as the torsional spring is replaced to maintain the originally designed frequency ratio of W/k sub s. Simulations of test articles which are modeled as lumped parameter as well as continuous parameter systems, are also presented.
Toward Triplet Ground State NaLi Molecules
NASA Astrophysics Data System (ADS)
Ebadi, Sepehr; Jamison, Alan; Rvachov, Timur; Jing, Li; Son, Hyungmok; Jiang, Yijun; Zwierlein, Martin; Ketterle, Wolfgang
2016-05-01
The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC.
King, Andrew W; Baskerville, Adam L; Cox, Hazel
2018-03-13
An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).
Heavily doped n-type PbSe and PbS nanocrystals using ground-state charge transfer from cobaltocene
Koh, Weon-kyu; Koposov, Alexey Y.; Stewart, John T.; ...
2013-06-18
Colloidal nanocrystals (NCs) of lead chalcogenides are a promising class of tunable infrared materials for applications in devices such as photodetectors and solar cells. Such devices typically employ electronic materials in which charge carrier concentrations are manipulated through “doping;” however, persistent electronic doping of these NCs remains a challenge. In this paper, we demonstrate that heavily doped n-type PbSe and PbS NCs can be realized utilizing ground-state electron transfer from cobaltocene. This allows injecting up to eight electrons per NC into the band-edge state and maintaining the doping level for at least a month at room temperature. Doping is confirmedmore » by inter- and intra-band optical absorption, as well as by carrier dynamics. In conclusion, FET measurements of doped NC films and the demonstration of a p-n diode provide additional evidence that the developed doping procedure allows for persistent incorporation of electrons into the quantum-confined NC states.« less
ERIC Educational Resources Information Center
Ward, Justin P.; Hancock, Carl B.
2016-01-01
The purpose of this study was to examine the warm-ups chosen by concert band directors participating in state-level performance assessments. We observed 29 middle and high school bands and coded the frequency and duration of warm-up activities and behaviors. Results indicated that most bands rehearsed music and played scales, long tones, and…
Lee, Kyuhyun; Youn, Yong; Han, Seungwu
2017-01-01
Abstract We identify ground-state collinear spin ordering in various antiferromagnetic transition metal oxides by constructing the Ising model from first-principles results and applying a genetic algorithm to find its minimum energy state. The present method can correctly reproduce the ground state of well-known antiferromagnetic oxides such as NiO, Fe2O3, Cr2O3 and MnO2. Furthermore, we identify the ground-state spin ordering in more complicated materials such as Mn3O4 and CoCr2O4. PMID:28458746
NASA Technical Reports Server (NTRS)
Parusel, A. B.
2000-01-01
The ground and excited states of a covalently linked porphyrin-fullerene dyad in both its free-base and zinc forms (D. Kuciauskas et al., J. Phys. Chem. 100 (1996) 15926) have been investigated by semiempirical methods. The excited-state properties are discussed by investigation of the character of the molecular orbitals. All frontier MOs are mainly localized on either the donor or the acceptor subunit. Thus, the absorption spectra of both systems are best described as the sum of the spectra of the single components. The experimentally observed spectra are well reproduced by the theoretical computations. Both molecules undergo efficient electron transfer in polar but not in apolar solvents. This experimental finding is explained theoretically by explicitly considering solvent effects. The tenth excited state in the gas phase is of charge-separated character where an electron is transferred from the porphyrin donor to the fullerene acceptor subunit. This state is stabilized in energy in polar solvents due to its large formal dipole moment. The stabilization energy for an apolar environment such as benzene is not sufficient to lower this state to become the first excited singlet state. Thus, no electron transfer is observed, in agreement with experiment. In a polar environment such as acetonitrile, the charge-separated state becomes the S, state and electron transfer takes place, as observed experimentally. The flexible single bond connecting both the donor and acceptor subunits allows free rotation by ca. +/- 30 degrees about the optimized ground-state conformation. For the charge-separated state this optimized geometry has a maximum dipole moment. The geometry of the charge-separated state thus does not change relatively to the ground-state conformation. The electron-donating properties of porphyrin are enhanced in the zinc derivative due to a reduced porphyrin HOMO-LUMO energy gap. This yields a lower energy for the charge-separated state compared to the free
Cho, Soolyeon; Ray, Saurabh; Im, Piljae; ...
2017-09-21
Geothermal resources have potential to reduce dependence on fossil fuels. The viability of geothermal heat pumps or ground source heat pumps (GSHPs) is significant as a potential alternative energy source with substantial savings potential. While the prospect of these systems is promising for energy efficiency, careful feasibility analysis is required before implementation. Here, this paper presents the results of evaluation of the application feasibility for GSHPs in buildings across seven climate zones in three United States regions. A comprehensive methodology is developed to measure the integrated feasibility of GSHPs using compiled data for energy use intensity, energy cost and designmore » parameters. Four different feasibility metrics are utilized: ground temperature, outdoor weather condition, energy savings potential, and cost benefits. For each metric, a corresponding feasibility score system is developed. The defined integrated feasibility score classifies the locations into five different feasibility levels ranging from Fair (0–20), Moderate (21–40), Good (41–60), High (61–80), and Very High (81–100). Conclusions show the GSHP feasibility level is High for 3 sites, Good for 8 sites and Moderate for 4 sites. Through the methodology, it is possible to develop a practical energy strategy for more economic and sustainable GSHP systems at an early design stage in the various viewpoints of geometries, climate conditions, operational factors, and energy costs.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Cho, Soolyeon; Ray, Saurabh; Im, Piljae
Geothermal resources have potential to reduce dependence on fossil fuels. The viability of geothermal heat pumps or ground source heat pumps (GSHPs) is significant as a potential alternative energy source with substantial savings potential. While the prospect of these systems is promising for energy efficiency, careful feasibility analysis is required before implementation. Here, this paper presents the results of evaluation of the application feasibility for GSHPs in buildings across seven climate zones in three United States regions. A comprehensive methodology is developed to measure the integrated feasibility of GSHPs using compiled data for energy use intensity, energy cost and designmore » parameters. Four different feasibility metrics are utilized: ground temperature, outdoor weather condition, energy savings potential, and cost benefits. For each metric, a corresponding feasibility score system is developed. The defined integrated feasibility score classifies the locations into five different feasibility levels ranging from Fair (0–20), Moderate (21–40), Good (41–60), High (61–80), and Very High (81–100). Conclusions show the GSHP feasibility level is High for 3 sites, Good for 8 sites and Moderate for 4 sites. Through the methodology, it is possible to develop a practical energy strategy for more economic and sustainable GSHP systems at an early design stage in the various viewpoints of geometries, climate conditions, operational factors, and energy costs.« less
A 6.1 s isomer and rotational bands in $sup 192$Os
DOE Office of Scientific and Technical Information (OSTI.GOV)
Pakkanen, A.; Heikkinen, D.W.
A 6.1 plus or minus 0.2 s activity has been observed when natural Os targets were bombarded with 14.5 MeV neutrons. The activity is assigned to the decay of a high-spin isomer in /sup 192/Os at 2015.4 keV, which is depopulated by M2 and E3 transitions. Singles and coincidence gamma -ray spectra have allowed the identification of seven new states in /sup 192/Os. Several of these levels have been placed in either the ground- state or gamma -vibrational bands, which are strongly mixed. Excitation energies, B(E2) ratios for these bands are compared with different theoretical models. (auth) It is shownmore » that, if one uses single-particle energies from experiment and a delta residual interaction, it is not possible to obtain the energy of the giant dipole and spurious states of /sup 208/Pb, and at the same time obtain reasonable results for the low-lying two- particle spectra of /sup 210/Pb or /sup 210/Po. Related to the above problem, the isobaric analog state of /sup 208/Pb (in /sup 208/Bi) comes much too low in calculations using realistic interactions. It is noted that the above difficulties can be overcome, phenomenologically at least, by adding to the effective interaction some longrange repulsive components. The Bansal- French and the Schiffer interactions are examples of these; however, the dipole--dipole component of the Schiffer interaction gives much too large a splitting between the dipole state and spurious state. (auth)« less
Majdi, Youssef; Hochlaf, Majdi; Pan, Yi; Lau, Kai-Chung; Poisson, Lionel; Garcia, Gustavo A; Nahon, Laurent; Al-Mogren, Muneerah Mogren; Schwell, Martin
2015-06-11
We report on the vibronic structure of the ground state X̃(2)A″ of the thymine cation, which has been measured using a threshold photoelectron photoion coincidence technique and vacuum ultraviolet synchrotron radiation. The threshold photoelectron spectrum, recorded over ∼0.7 eV above the ionization potential (i.e., covering the whole ground state of the cation) shows rich vibrational structure that has been assigned with the help of calculated anharmonic modes of the ground electronic cation state at the PBE0/aug-cc-pVDZ level of theory. The adiabatic ionization energy has been experimentally determined as AIE = 8.913 ± 0.005 eV, in very good agreement with previous high resolution results. The corresponding theoretical value of AIE = 8.917 eV has been calculated in this work with the explicitly correlated method/basis set (R)CCSD(T)-F12/cc-pVTZ-F12, which validates the theoretical approach and benchmarks its accuracy for future studies of medium-sized biological molecules.
From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach.
Baerends, E J
2017-06-21
It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and ionization energy (I), twice the chemical hardness), from which it indeed differs, strongly in molecules and moderately in solids. The exact Kohn-Sham HOMO-LUMO gap in molecules is much below the fundamental gap and very close to the much smaller optical gap (first excitation energy), and LDA/GGA yield very similar gaps. In solids the situation is different: the excitation energy to delocalized excited states and the fundamental gap (I - A) are very similar, not so disparate as in molecules. Again the Kohn-Sham and LDA/GGA band gaps do not represent (I - A) but are significantly smaller. However, the special properties of an extended system like a solid make it very easy to calculate the fundamental gap from the ground state (neutral system) band structure calculations entirely within a density functional framework. The correction Δ from the KS gap to the fundamental gap originates from the response part v resp of the exchange-correlation potential and can be calculated very simply using an approximation to v resp . This affords a calculation of the fundamental gap at the same level of accuracy as other properties of crystals at little extra cost beyond the ground state bandstructure calculation. The method is based on integer electron systems, fractional electron systems (an ensemble of N- and (N + 1)-electron systems) and the derivative discontinuity are not invoked.
Fourier transform synchrotron spectroscopy of torsional and CO-stretching bands of CH 3 17 OH
NASA Astrophysics Data System (ADS)
Moruzzi, G.; Murphy, R. J.; Vos, J.; Lees, R. M.; Predoi-Cross, A.; Billinghurst, B. E.
2011-07-01
The Fourier transform spectrum of the CH 317OH isotopologue of methanol has been recorded in the 65-1200 cm -1 spectral region at a resolution of 0.00096 cm -1 using synchrotron source radiation at the Canadian Light Source. Here we present an extension to higher torsional states of our investigation of the torsion-rotation transitions within the small-amplitude vibrational ground state, now including assignments of more than 16 500 lines involving quantum numbers in the ranges v t ⩽ 3, J ⩽ 30 and | K| ⩽ 12, as well as a study of the strong CO-stretching band centered at 1020 cm -1. Energy term values have been determined for assigned ground and CO-stretching levels by use of the Ritz program, and have been fitted to series expansions in powers of J( J + 1) to determine substate origins and effective B values. Several Fermi anharmonic and Coriolis level-crossing resonances coupling the CO stretch with high torsional ground-state levels have been identified and characterized. The study is motivated by astrophysical applications, with a principal aim being the compilation of an extensive set of energy term values to permit prediction of astronomically observable sub-millimetre transitions to within an uncertainty of a few MHz.
NASA Astrophysics Data System (ADS)
Dawadi, Mahesh B.; Twagirayezu, Sylvestre; Perry, David S.; Billinghurst, Brant E.
2015-09-01
The high-resolution rotationally resolved Fourier-transform infrared spectrum of the NO2 in-plane rock band (440-510 cm-1) of nitromethane (CH3NO2) has been recorded using the Far-Infrared Beamline at the Canadian Light Source, with a resolution of 0.00096 cm-1. About 1773 transitions reaching the upper state levels m‧ = 0; Ka‧ ⩽ 7;J‧ ⩽ 50 have been assigned using an automated ground-state combination difference program together with the traditional Loomis-Wood approach. These data from the lowest torsional state, m‧ = 0, were fit using the six-fold torsion-rotation program developed by Ilyushin et al. (2010). The analysis reveals that the rotational energy level structure in the upper vibrational state is similar to that of the ground vibrational state, but the sign and magnitude of high-order constants are significantly changed suggesting the presence of multiple perturbations.
Intrinsic properties of high-spin band structures in triaxial nuclei
NASA Astrophysics Data System (ADS)
Jehangir, S.; Bhat, G. H.; Sheikh, J. A.; Palit, R.; Ganai, P. A.
2017-12-01
The band structures of 68,70Ge, 128,130,132,134Ce and 132,134,136,138Nd are investigated using the triaxial projected shell model (TPSM) approach. These nuclei depict forking of the ground-state band into several s-bands and in some cases, both the lowest two observed s-bands depict neutron or proton character. It was discussed in our earlier work that this anomalous behaviour can be explained by considering γ-bands based on two-quasiparticle configurations. As the parent band and the γ-band built on it have the same intrinsic structure, g-factors of the two bands are expected to be similar. In the present work, we have undertaken a detailed investigation of g-factors for the excited band structures of the studied nuclei and the available data for a few high-spin states are shown to be in fair agreement with the predicted values.
A novel theoretical model for the temperature dependence of band gap energy in semiconductors
NASA Astrophysics Data System (ADS)
Geng, Peiji; Li, Weiguo; Zhang, Xianhe; Zhang, Xuyao; Deng, Yong; Kou, Haibo
2017-10-01
We report a novel theoretical model without any fitting parameters for the temperature dependence of band gap energy in semiconductors. This model relates the band gap energy at the elevated temperature to that at the arbitrary reference temperature. As examples, the band gap energies of Si, Ge, AlN, GaN, InP, InAs, ZnO, ZnS, ZnSe and GaAs at temperatures below 400 K are calculated and are in good agreement with the experimental results. Meanwhile, the band gap energies at high temperatures (T > 400 K) are predicted, which are greater than the experimental results, and the reasonable analysis is carried out as well. Under low temperatures, the effect of lattice expansion on the band gap energy is very small, but it has much influence on the band gap energy at high temperatures. Therefore, it is necessary to consider the effect of lattice expansion at high temperatures, and the method considering the effect of lattice expansion has also been given. The model has distinct advantages compared with the widely quoted Varshni’s semi-empirical equation from the aspect of modeling, physical meaning and application. The study provides a convenient method to determine the band gap energy under different temperatures.
Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method
NASA Astrophysics Data System (ADS)
Kunz, A. B.; Waber, J. T.
1981-08-01
Using a restricted Hartree-Fock formalism and suitably localized and symmetrized wave functions, both the positron and electron energy bands were calculated for NaF, MgO and NiO. The lowest positron state at Γ 1 lies above the vacuum level and negative work functions are predicted. Positron annihilation rates were calculated and found to be in good agreement with measured lifetimes.
Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.
Husain, Viqar; Qureshi, Babar
2016-02-12
The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.
NASA Technical Reports Server (NTRS)
Drachman, Richard J.
2006-01-01
Formation of triplet positron-helium bound state by stripping of positronium atoms in collision with ground state helium JOSEPH DI RlENZI, College of Notre Dame of Maryland, RICHARD J. DRACHMAN, NASA/Goddard Space Flight Center - The system consisting of a positron and a helium atom in the triplet state e(+)He(S-3)(sup e) was conjectured long ago to be stable [1]. Its stability has recently been established rigorously [2], and the values of the energies of dissociation into the ground states of Ps and He(+) have also been reported [3] and [4]. We have evaluated the cross-section for this system formed by radiative attachment of a positron in triplet He state and found it to be small [5]. The mechanism of production suggested here should result in a larger cross-section (of atomic size) which we are determining using the Born approximation with simplified initial and final wave functions.
NASA Astrophysics Data System (ADS)
Changlani, Hitesh; Kumar, Krishna; Kochkov, Dmitrii; Fradkin, Eduardo; Clark, Bryan
We report the existence of a quantum macroscopically degenerate ground state manifold on the nearest neighbor XXZ model on the kagome lattice at the point Jz /Jxy = - 1 / 2 . On many lattices with triangular motifs (including the kagome, sawtooth, icosidodecahedron and Shastry-Sutherland lattice for a certain choice of couplings) this Hamiltonian is found to be frustration-free with exact ground states which correspond to three-colorings of these lattices. Several results also generalize to the case of variable couplings and to other motifs (albeit with possibly more complex Hamiltonians). The degenerate manifold on the kagome lattice corresponds to a ''many-body flat band'' of interacting hard-core bosons; and for the one boson case our results also explain the well-known non-interacting flat band. On adding realistic perturbations, state selection in this manifold of quantum many-body states is discussed along with the implications for the phase diagram of the kagome lattice antiferromagnet. supported by DE-FG02-12ER46875, DMR 1408713, DE-FG02-08ER46544.
NASA Astrophysics Data System (ADS)
Gardner, Adrian M.; Tuttle, William D.; Groner, Peter; Wright, Timothy G.
2017-03-01
For the first time, a molecular symmetry group (MSG) analysis has been undertaken in the investigation of the electronic spectroscopy of p-xylene (p-dimethylbenzene). Torsional and vibration-torsional (vibtor) levels in the S1 state and ground state of the cation of p-xylene are investigated using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. In the present work, we concentrate on the 0-350 cm-1 region, where there are a number of torsional and vibtor bands and we discuss the assignment of this region. In Paper II [W. D. Tuttle et al., J. Chem. Phys. 146, 124309 (2017)], we examine the 350-600 cm-1 region where vibtor levels are observed as part of a Fermi resonance. The similarity of much of the observed spectral activity to that in the related substituted benzenes, toluene and para-fluorotoluene, is striking, despite the different symmetries. The discussion necessitates a consideration of the MSG of p-xylene, which has been designated G72, but we shall also designate [{3,3}]D2h and we include the symmetry operations, character table, and direct product table for this. We also discuss the symmetries of the internal rotor (torsional) levels and the selection rules for the particular electronic transition of p-xylene investigated here.
NASA Technical Reports Server (NTRS)
Nerheim, N. M.
1977-01-01
The population densities of both the ground and the 2D(5/2) metastable states of copper atoms in a double-pulsed copper-chloride laser are correlated with laser energy as a function of time after the dissociation current pulse. Time-resolved density variations of the ground and excited copper atoms were derived from measurements of optical absorption at 324.7 and 510.6 nm, respectively, over a wide range of operating conditions in laser tubes with diameters of 4 to 40 mm. The minimum delay between the two current pulses at which lasing was observed is shown to be a function of the initial density and subsequent decay of the metastable state. Similarly, the maximum delay is shown to be a function of the initial density and decay of the ground state.
Bisogni, Valentina; Catalano, Sara; Green, Robert J.; Gibert, Marta; Scherwitzl, Raoul; Huang, Yaobo; Strocov, Vladimir N.; Zubko, Pavlo; Balandeh, Shadi; Triscone, Jean-Marc; Sawatzky, George; Schmitt, Thorsten
2016-01-01
The metal–insulator transition and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. Nonetheless, a complete understanding of these materials remains elusive. Here we combine X-ray absorption and resonant inelastic X-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of rare-earth nickelates, taking NdNiO3 thin film as representative example. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for abundant oxygen holes in the ground state of these materials. Using cluster calculations and Anderson impurity model interpretation, we show that distinct spectral signatures arise from a Ni 3d8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a conventional positive charge-transfer picture, but instead exhibit a negative charge-transfer energy in line with recent models interpreting the metal–insulator transition in terms of bond disproportionation. PMID:27725665
A note on AB INITIO semiconductor band structures
NASA Astrophysics Data System (ADS)
Fiorentini, Vincenzo
1992-09-01
We point out that only the internal features of the DFT ab initio theoretical picture of a crystal should be used in a consistent ab initio calculation of the band structure. As a consequence, we show that ground-state band structure calculations should be performed for the system in equilibrium at zero pressure, i.e. at the computed equilibrium cell volume ω th. Examples of consequences of this attitude are considered.
Mars Global Surveyor Ka-Band Frequency Data Analysis
NASA Astrophysics Data System (ADS)
Morabito, D.; Butman, S.; Shambayati, S.
2000-01-01
The Mars Global Surveyor (MGS) spacecraft, launched on November 7, 1996, carries an experimental space-to-ground telecommunications link at Ka-band (32 GHz) along with the primary X-band (8.4 GHz) downlink. The signals are simultaneously transmitted from a 1.5-in diameter parabolic high gain antenna (HGA) on MGS and received by a beam-waveguide (BWG) R&D 34-meter antenna located in NASA's Goldstone Deep Space Network (DSN) complex near Barstow, California. The projected 5-dB link advantage of Ka-band relative to X-band was confirmed in previous reports using measurements of MGS signal strength data acquired during the first two years of the link experiment from December 1996 to December 1998. Analysis of X-band and Ka-band frequency data and difference frequency (fx-fka)/3.8 data will be presented here. On board the spacecraft, a low-power sample of the X-band downlink from the transponder is upconverted to 32 GHz, the Ka-band frequency, amplified to I-W using a Solid State Power Amplifier, and radiated from the dual X/Ka HGA. The X-band signal is amplified by one of two 25 W TWTAs. An upconverter first downconverts the 8.42 GHz X-band signal to 8 GHz and then multiplies using a X4 multiplier producing the 32 GHz Ka-band frequency. The frequency source selection is performed by an RF switch which can be commanded to select a VCO (Voltage Controlled Oscillator) or USO (Ultra-Stable Oscillator) reference. The Ka-band frequency can be either coherent with the X-band downlink reference or a hybrid combination of the USO and VCO derived frequencies. The data in this study were chosen such that the Ka-band signal is purely coherent with the X-band signal, that is the downconverter is driven by the same frequency source as the X-band downlink). The ground station used to acquire the data is DSS-13, a 34-meter BWG antenna which incorporates a series of mirrors inside beam waveguide tubes which guide the energy to a subterranean pedestal room, providing a stable environment
Narrow Angle Diversity using ACTS Ka-band Signal with Two USAT Ground Stations
NASA Technical Reports Server (NTRS)
Kalu, A.; Emrich, C.; Ventre, J.; Wilson, W.; Acosta, R.
1998-01-01
Two ultra small aperture terminal (USAT) ground stations, separated by 1.2 km in a narrow angle diversity configuration, received a continuous Ka-band tone sent from Cleveland Link Evaluation Terminal (LET). The signal was transmitted to the USAT ground stations via NASA's Advanced Communications Technology Satellite (ACTS) steerable beam. Received signal power at the two sites was measured and analyzed. A dedicated datalogger at each site recorded time-of-tip data from tipping bucket rain gauges, providing rain amount and instantaneous rain rate. WSR-88D data was also obtained for the collection period. Eleven events with ground-to-satellite slant-path precipitation and resultant signal attenuation were observed during the data collection period. Fade magnitude and duration were compared at the two sites and diversity gain was calculated. These results exceeded standard diversity gain model predictions by several decibels. Rain statistics from tipping bucket data and from radar data were also compared to signal attenuation. The nature of Florida's subtropical rainfall, specifically its impact on signal attenuation at the sites, was addressed.
Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance
Li, Zhaokai; Yung, Man-Hong; Chen, Hongwei; Lu, Dawei; Whitfield, James D.; Peng, Xinhua; Aspuru-Guzik, Alán; Du, Jiangfeng
2011-01-01
Quantum ground-state problems are computationally hard problems for general many-body Hamiltonians; there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the ground state by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10−5 decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wave functions than classical computers PMID:22355607
High-resolution far-infrared synchrotron FTIR spectrum of the ν12 band of formamide-d1 (DCONH2)
NASA Astrophysics Data System (ADS)
Tan, T. L.; Wu, Q. Y.; Ng, L. L.; Appadoo, Dominique R. T.; McNaughton, Don
2018-05-01
The spectrum of the ν12 band of formamide-d1 (DCONH2) was recorded using a synchrotron Fourier transform infrared (FTIR) spectrometer coupled to the Australian Synchrotron THz/Far-IR beamline, with an unapodized resolution of 0.00096 cm-1 in the 350-210 cm-1 region. For the first time, rovibrational constants up to five quartic and two sextic terms were derived for the v12 = 1 state through the fitting of a total of 2072 far-infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.000073 cm-1. The band centre of the ν12 band of DCONH2 was found to be 289.3327553(47) cm-1 although the experimental uncertainty was limited to ±0.0002 cm-1. Ground state rovibrational constants of DCONH2 up to five quartic and two sextic constants were derived from a fit of 847 ground state combination differences (GSCDs) obtained from the infrared transitions of the ν12 band, together with 6 previously reported microwave transitions, with a rms deviation of 0.000108 cm-1. The ground state rotational constants (A, B, and C) of DCONH2 were improved while the ground state centrifugal distortion constants were accurately obtained for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0002 cm-1. From the ground state rotational constants, the inertial defect of DCONH2 was calculated to be 0.0169412(11) uÅ2.
Outstanding problems in the band structures of 152Sm
NASA Astrophysics Data System (ADS)
Gupta, J. B.; Hamilton, J. H.
2017-09-01
The recent data on B (E 2 ) values, deduced from the multi-Coulex excitation of the low spin states in the decay of 152Sm, and other experimental findings in the last two decades are compared with the predictions from the microscopic dynamic pairing plus quadrupole model of Kumar and Baranger. The 1292.8 keV 2+ state is assigned to the 03 + band, and the K =2 assignment of the 1769 keV 2+ state is confirmed. The anomaly of the shape coexistence of the assumed spherical β band versus the deformed ground band is resolved. The values from the critical point symmetry X(5) support the collective character of the β band. The problem with the two-term interacting boson model Hamiltonian in predicting β and γ bands in 152Sm leads to interesting consequences. The collective features of the second excited Kπ=03 + band are preferred over the "pairing isomer" view. Also the multiphonon nature of the higher lying Kπ=22 +β γ band and Kπ=4+ band are illustrated vis-à-vis the new data and the nuclear structure theory.
Analysis of ground state in random bipartite matching
NASA Astrophysics Data System (ADS)
Shi, Gui-Yuan; Kong, Yi-Xiu; Liao, Hao; Zhang, Yi-Cheng
2016-02-01
Bipartite matching problems emerge in many human social phenomena. In this paper, we study the ground state of the Gale-Shapley model, which is the most popular bipartite matching model. We apply the Kuhn-Munkres algorithm to compute the numerical ground state of the model. For the first time, we obtain the number of blocking pairs which is a measure of the system instability. We also show that the number of blocking pairs formed by each person follows a geometric distribution. Furthermore, we study how the connectivity in the bipartite matching problems influences the instability of the ground state.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Vexiau, R.; Lepers, M., E-mail: maxence.lepers@u-psud.fr; Aymar, M.
2015-06-07
We have calculated the isotropic C{sub 6} coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state X{sup 1}Σ{sup +}. We consider the ten species made up of {sup 7}Li, {sup 23}Na, {sup 39}K, {sup 87}Rb, and {sup 133}Cs. Following our previous work [Lepers et al., Phys. Rev. A 88, 032709 (2013)], we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the ground state levels, from the transition between ground-state and excited state levels,more » and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it is applied for each of the three contributions to the sum-over-state formula. Our results are particularly relevant in the context of inelastic and reactive collisions between ultracold bialkali molecules in deeply bound or in Feshbach levels.« less
NASA Astrophysics Data System (ADS)
Bisogni, Valentina; Catalano, Sara; Green, Robert; Gibert, Marta; Scherwitzl, Raoul; Huang, Yaobo; Balandesh, Shadi; Strocov, Vladimir N.; Zubko, Pavlo; Sawatzky, George; Triscone, Jean-Marc; Schmitt, Thorsten
Rare-earth nickelates ReNiO3 attract a lot of interest thanks to their intriguing physical properties like sharp metal to insulator transition, unusual magnetic order and expected superconductivity in nickelate-based heterostructures. Full understanding of these materials, however, is hampered by the difficulties in describing their electronic ground state (GS). Taking a NdNiO3 thin film as a representative example, we reveal with x-ray absorption and resonant inelastic x-ray scattering unusual coexistence of bound and continuum excitations, providing strong evidence for abundant O 2p holes in the GS of these materials. Using an Anderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni 3d8 configuration along with holes in the O 2p valence band, confirming suggestions that these materials exhibit a negative charge-transfer energy, with O 2p states extending across the Fermi level.
Ground states of partially connected binary neural networks
NASA Technical Reports Server (NTRS)
Baram, Yoram
1990-01-01
Neural networks defined by outer products of vectors over (-1, 0, 1) are considered. Patterns over (-1, 0, 1) define by their outer products partially connected neural networks consisting of internally strongly connected, externally weakly connected subnetworks. Subpatterns over (-1, 1) define subnetworks, and their combinations that agree in the common bits define permissible words. It is shown that the permissible words are locally stable states of the network, provided that each of the subnetworks stores mutually orthogonal subwords, or, at most, two subwords. It is also shown that when each of the subnetworks stores two mutually orthogonal binary subwords at most, the permissible words, defined as the combinations of the subwords (one corresponding to each subnetwork), that agree in their common bits are the unique ground states of the associated energy function.
Accurate Determination of Rotational Energy Levels in the Ground State of ^{12}CH_4
NASA Astrophysics Data System (ADS)
Abe, M.; Iwakuni, K.; Okubo, S.; Sasada, H.
2013-06-01
We have measured absolute frequencies of saturated absorption of 183 allowed and 21 forbidden transitions in the νb{3} band of ^{12}CH_4 using an optical comb-referenced difference-frequency-generation spectrometer from 86.8 to 93.1 THz (from 2890 to 3100 wn). The pump and signal sources are a 1.06-μ m Nd:YAG laser and a 1.5-μ m extended-cavity laser diode. An enhanced-cavity absorption cell increases the optical electric field and enhances the sensitivity. The typical uncertainty is 3 kHz for the allowed transitions and 12 kHz for the forbidden transitions. Twenty combination differences are precisely determined, and the scalar rotational and centrifugal distortion constants of the ground state are thereby yielded as r@ = l@ r@ = l B_{{s}} (157 122 614.2 ± 1.5) kHz, D_{{s}} (3 328.545 ± 0.031) kHz, H_{{s}} (190.90 ± 0.26) Hz, and L_{{s}} (-13.16 ± 0.76) mHz. Here, B_{{s}} is the rotational constant and D_{{s}}, H_{{s}} and L_{{s}} are the scalar quartic, sextic, octic distortion constants. The relative uncertainties are considerably smaller than those obtained from global analysis of Fourier-transform infrared spectroscopy. S. Okubo, H. Nakayama, K. Iwakuni, H. Inaba and H. Sasada, Opt. Express 19, 23878 (2011). M. Abe, K. Iwakuni, S. Okubo, and H. Sasada, J. Opt. Soc. Am. B (to be published). S. Albert, S. Bauerecker, V. Boudon, L. R. Brown, J. -P. Champion, M. Loëte, A. Nikitin, and M. Quack, Chem. Phys. 356, 131 (2009).
NASA Astrophysics Data System (ADS)
Andrews, Bartholomew; Möller, Gunnar
2018-01-01
We study the stability of composite fermion fractional quantum Hall states in Harper-Hofstadter bands with Chern number |C |>1 . From composite fermion theory, states are predicted to be found at filling factors ν =r /(k r |C |+1 ),r ∈Z , with k =1 for bosons and k =2 for fermions. Here, we closely analyze these series in both cases, with contact interactions for bosons and nearest-neighbor interactions for (spinless) fermions. In particular, we analyze how the many-body gap scales as the bands are tuned to the effective continuum limit of Chern number |C | bands, realized near flux density nϕ=1 /|C | . Near these points, the Hofstadter model requires large magnetic unit cells that yield bands with perfectly flat dispersion and Berry curvature. We exploit the known scaling of energies in the effective continuum limit in order to maintain a fixed square aspect ratio in finite-size calculations. Based on exact diagonalization calculations of the band-projected Hamiltonian for these lattice geometries, we show that for both bosons and fermions, the vast majority of finite-size spectra yield the ground-state degeneracy predicted by composite fermion theory. For the chosen interactions, we confirm that states with filling factor ν =1 /(k |C |+1 ) are the most robust and yield a clear gap in the thermodynamic limit. For bosons with contact interactions in |C |=2 and |C |=3 bands, our data for the composite fermion states are compatible with a finite gap in the thermodynamic limit. We also report new evidence for gapped incompressible states stabilized for fermions with nearest-neighbor interactions in |C |>1 bands. For cases with a clear gap, we confirm that the thermodynamic limit commutes with the effective continuum limit within finite-size error bounds. We analyze the nature of the correlation functions for the Abelian composite fermion states and find that the correlation functions for |C |>1 states are smooth functions for positions separated by |C | sites
Energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O3
NASA Astrophysics Data System (ADS)
Klein, Andreas; Lohaus, Christian; Reiser, Patrick; Dimesso, Lucangelo; Wang, Xiucai; Yang, Tongqing
2017-06-01
The energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O3 is studied with photoelectron spectroscopy using interfaces with high work function RuO2 and low work function Sn-doped In2O3 (ITO). It is demonstrated how spectral deconvolution can be used to determine absolute Schottky barrier heights for insulating materials with a high accuracy. Using this approach it is found that the valence band maximum energy of (Pb,La)(Zr,Sn,Ti)O3 is found to be comparable to that of Pb- and Bi-containing ferroelectric materials, which is ∼1 eV higher than that of BaTiO3. The results provide additional evidence for the occupation of the 6s orbitals as origin of the higher valence band maximum, which is directly related to the electrical properties of such compounds. The results also verify that the energy band alignment determined by photoelectron spectroscopy of as-deposited electrodes is not influenced by polarisation. The electronic structure of (Pb,La)(Zr,Sn,Ti)O3 should enable doping of the material without strongly modifying its insulating properties, which is crucial for high energy density capacitors. Moreover, the position of the energy bands should result in a great freedom of selecting electrode materials in terms of avoiding charge injection.
NASA Astrophysics Data System (ADS)
Iida, Michihira; Maeno, Tsuyoshi; Wang, Jianqing; Fujiwara, Osamu
Electromagnetic disturbances in vehicle-mounted radios are mainly caused by conducted noise currents flowing through wiring-harnesses from vehicle-mounted printed circuit boards (PCBs) with common slitting ground patterns. To suppress these kinds of noise currents, we previously measured them for simple two-layer PCBs with two parallel signal traces and slitting or non-slitting ground patterns, and then investigated by the FDTD simulation the reduction characteristics of the FM-band cross-talk noise levels between two parallel signal traces on six simple PCB models having different slitting ground or different divided ground patterns parallel to the traces. As a result, we found that the contributory factor for the FM-band cross-talk reduction is the reduction of mutual inductance between the two parallel traces, and also the noise currents from PCBs can rather be suppressed even if the size of the return ground becomes small. In this study, to investigate this finding, we further simulated the frequency characteristics of cross-talk reduction for additional six simple PCB models with different dividing dimensions ground patterns parallel to the traces, which revealed an interesting phenomenon that cross-talk reduction characteristics do not always decrease with increasing the width between the divided ground patterns.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Yost, Shane R.; Kowalczyk, Tim; Van Voorhis, Troy, E-mail: tvan@mit.edu
2013-11-07
In this article we propose the ΔSCF(2) framework, a multireference strategy based on second-order perturbation theory, for ground and excited electronic states. Unlike the complete active space family of methods, ΔSCF(2) employs a set of self-consistent Hartree-Fock determinants, also known as ΔSCF states. Each ΔSCF electronic state is modified by a first-order correction from Møller-Plesset perturbation theory and used to construct a Hamiltonian in a configuration interactions like framework. We present formulas for the resulting matrix elements between nonorthogonal states that scale as N{sub occ}{sup 2}N{sub virt}{sup 3}. Unlike most active space methods, ΔSCF(2) treats the ground and excited statemore » determinants even-handedly. We apply ΔSCF(2) to the H{sub 2}, hydrogen fluoride, and H{sub 4} systems and show that the method provides accurate descriptions of ground- and excited-state potential energy surfaces with no single active space containing more than 10 ΔSCF states.« less
Solid state, S-band, power amplifier
NASA Technical Reports Server (NTRS)
Digrindakis, M.
1973-01-01
The final design and specifications for a solid state, S-band, power amplifier is reported. Modifications from a previously proposed design were incorporated to improve efficiency and meet input overdrive and noise floor requirements. Reports on the system design, driver amplifier, power amplifier, and voltage and current limiter are included along with a discussion of the testing program.
The calculation of band gap energy in zinc oxide films
NASA Astrophysics Data System (ADS)
Arif, Ali; Belahssen, Okba; Gareh, Salim; Benramache, Said
2015-01-01
We investigated the optical properties of undoped zinc oxide thin films as the n-type semiconductor; the thin films were deposited at different precursor molarities by ultrasonic spray and spray pyrolysis techniques. The thin films were deposited at different substrate temperatures ranging between 200 and 500 °C. In this paper, we present a new approach to control the optical gap energy of ZnO thin films by concentration of the ZnO solution and substrate temperatures from experimental data, which were published in international journals. The model proposed to calculate the band gap energy with the Urbach energy was investigated. The relation between the experimental data and theoretical calculation suggests that the band gap energies are predominantly estimated by the Urbach energies, film transparency, and concentration of the ZnO solution and substrate temperatures. The measurements by these proposal models are in qualitative agreements with the experimental data; the correlation coefficient values were varied in the range 0.96-0.99999, indicating high quality representation of data based on Equation (2), so that the relative errors of all calculation are smaller than 4%. Thus, one can suppose that the undoped ZnO thin films are chemically purer and have many fewer defects and less disorder owing to an almost complete chemical decomposition and contained higher optical band gap energy.
Advantages of Unfair Quantum Ground-State Sampling.
Zhang, Brian Hu; Wagenbreth, Gene; Martin-Mayor, Victor; Hen, Itay
2017-04-21
The debate around the potential superiority of quantum annealers over their classical counterparts has been ongoing since the inception of the field. Recent technological breakthroughs, which have led to the manufacture of experimental prototypes of quantum annealing optimizers with sizes approaching the practical regime, have reignited this discussion. However, the demonstration of quantum annealing speedups remains to this day an elusive albeit coveted goal. We examine the power of quantum annealers to provide a different type of quantum enhancement of practical relevance, namely, their ability to serve as useful samplers from the ground-state manifolds of combinatorial optimization problems. We study, both numerically by simulating stoquastic and non-stoquastic quantum annealing processes, and experimentally, using a prototypical quantum annealing processor, the ability of quantum annealers to sample the ground-states of spin glasses differently than thermal samplers. We demonstrate that (i) quantum annealers sample the ground-state manifolds of spin glasses very differently than thermal optimizers (ii) the nature of the quantum fluctuations driving the annealing process has a decisive effect on the final distribution, and (iii) the experimental quantum annealer samples ground-state manifolds significantly differently than thermal and ideal quantum annealers. We illustrate how quantum annealers may serve as powerful tools when complementing standard sampling algorithms.
NASA Astrophysics Data System (ADS)
Ikegaya, Satoshi; Kobayashi, Shingo; Asano, Yasuhiro
2018-05-01
We discuss the symmetry property of a nodal superconductor that hosts robust flat-band zero-energy states at its surface under potential disorder. Such robust zero-energy states are known to induce the anomalous proximity effect in a dirty normal metal attached to a superconductor. A recent study has shown that a topological index NZES describes the number of zero-energy states at the dirty surface of a p -wave superconductor. We generalize the theory to clarify the conditions required for a superconductor that enables NZES≠0 . Our results show that NZES≠0 is realized in a topological material that belongs to either the BDI or CII class. We also present two realistic Hamiltonians that result in NZES≠0 .
z'-BAND GROUND-BASED DETECTION OF THE SECONDARY ECLIPSE OF WASP-19b
DOE Office of Scientific and Technical Information (OSTI.GOV)
Burton, J. R.; Watson, C. A.; Pollacco, D.
2012-08-01
We present the ground-based detection of the secondary eclipse of the transiting exoplanet WASP-19b. The observations were made in the Sloan z' band using the ULTRACAM triple-beam CCD camera mounted on the New Technology Telescope. The measurement shows a 0.088% {+-} 0.019% eclipse depth, matching previous predictions based on H- and K-band measurements. We discuss in detail our approach to the removal of errors arising due to systematics in the data set, in addition to fitting a model transit to our data. This fit returns an eclipse center, T{sub 0}, of 2455578.7676 HJD, consistent with a circular orbit. Our measurementmore » of the secondary eclipse depth is also compared to model atmospheres of WASP-19b and is found to be consistent with previous measurements at longer wavelengths for the model atmospheres we investigated.« less
Density-functional energy gaps of solids demystified
NASA Astrophysics Data System (ADS)
Perdew, John P.; Ruzsinszky, Adrienn
2018-06-01
The fundamental energy gap of a solid is a ground-state second energy difference. Can one find the fundamental gap from the gap in the band structure of Kohn-Sham density functional theory? An argument of Williams and von Barth (WB), 1983, suggests that one can. In fact, self-consistent band-structure calculations within the local density approximation or the generalized gradient approximation (GGA) yield the fundamental gap within the same approximation for the energy. Such a calculation with the exact density functional would yield a band gap that also underestimates the fundamental gap, because the exact Kohn-Sham potential in a solid jumps up by an additive constant when one electron is added, and the WB argument does not take this effect into account. The WB argument has been extended recently to generalized Kohn-Sham theory, the simplest way to implement meta-GGAs and hybrid functionals self-consistently, with an exchange-correlation potential that is a non-multiplication operator. Since this operator is continuous, the band gap is again the fundamental gap within the same approximation, but, because the approximations are more realistic, so is the band gap. What approximations might be even more realistic?
Ground state transitions in vertically coupled N-layer single electron quantum dots
NASA Astrophysics Data System (ADS)
Xie, Wenfang; Wang, Anmei
2003-12-01
A method is proposed to exactly diagonalize the Hamiltonian of a N-layer quantum dot containing a single electron in each dot in arbitrary magnetic fields. For N=4, the energy spectra of the dot are calculated as a function of the applied magnetic field. We find discontinuous ground-state energy transitions induced by an external magnetic field in the case of strong coupling. However, in the case of weak coupling, such a transition does not occur and the angular momentum remains zero.
Nanoscale measurements of unoccupied band dispersion in few-layer graphene.
Jobst, Johannes; Kautz, Jaap; Geelen, Daniël; Tromp, Rudolf M; van der Molen, Sense Jan
2015-11-26
The properties of any material are fundamentally determined by its electronic band structure. Each band represents a series of allowed states inside a material, relating electron energy and momentum. The occupied bands, that is, the filled electron states below the Fermi level, can be routinely measured. However, it is remarkably difficult to characterize the empty part of the band structure experimentally. Here, we present direct measurements of unoccupied bands of monolayer, bilayer and trilayer graphene. To obtain these, we introduce a technique based on low-energy electron microscopy. It relies on the dependence of the electron reflectivity on incidence angle and energy and has a spatial resolution ∼10 nm. The method can be easily applied to other nanomaterials such as van der Waals structures that are available in small crystals only.
Nanoscale measurements of unoccupied band dispersion in few-layer graphene
Jobst, Johannes; Kautz, Jaap; Geelen, Daniël; Tromp, Rudolf M.; van der Molen, Sense Jan
2015-01-01
The properties of any material are fundamentally determined by its electronic band structure. Each band represents a series of allowed states inside a material, relating electron energy and momentum. The occupied bands, that is, the filled electron states below the Fermi level, can be routinely measured. However, it is remarkably difficult to characterize the empty part of the band structure experimentally. Here, we present direct measurements of unoccupied bands of monolayer, bilayer and trilayer graphene. To obtain these, we introduce a technique based on low-energy electron microscopy. It relies on the dependence of the electron reflectivity on incidence angle and energy and has a spatial resolution ∼10 nm. The method can be easily applied to other nanomaterials such as van der Waals structures that are available in small crystals only. PMID:26608712
Empirical optimization of DFT + U and HSE for the band structure of ZnO.
Bashyal, Keshab; Pyles, Christopher K; Afroosheh, Sajjad; Lamichhane, Aneer; Zayak, Alexey T
2018-02-14
ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn 3d electrons. Methods like DFT + U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT + U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT + U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.
Empirical optimization of DFT + U and HSE for the band structure of ZnO
NASA Astrophysics Data System (ADS)
Bashyal, Keshab; Pyles, Christopher K.; Afroosheh, Sajjad; Lamichhane, Aneer; Zayak, Alexey T.
2018-02-01
ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn3d electrons. Methods like DFT + U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT + U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT + U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.
Spin-polarized ground state and exact quantization at ν=5/2
NASA Astrophysics Data System (ADS)
Pan, Wei
2002-03-01
The nature of the even-denominator fractional quantum Hall effect at ν=5/2 remains elusive, in particular, its ground state spin-polarization. An earlier, so-called "hollow core" model arrived at a spin-unpolarized wave function. The more recent calculations based on a model of BCS-like pairing of composite fermions, however, suggest that its ground state is spin-polarized. In this talk, I will first review the earlier experiments and then present our recent experimental results showing evidence for a spin-polarized state at ν=5/2. Our ultra-low temperature experiments on a high quality sample established the fully developed FQHE state at ν=5/2 as well as at ν=7/3 and 8/3, manifested by a vanishing R_xx and exact quantization of the Hall plateau. The tilted field experiments showed that the added in-plane magnetic fields not only destroyed the FQHE at ν=5/2, as seen before, but also induced an electrical anisotropy, which is now interpreted as a phase transition from a paired, spin-polarized ν=5/2 state to a stripe phase, not unlike the ones at ν=9/2, 11/2, etc in the N > 1 higher Landau levels. Furthermore, in the experiments on the heterojunction insulated-gate field-effect transistors (HIGFET) at dilution refrigerator temperatures, a strong R_xx minimum and a concomitant developing Hall plateau were observed at ν=5/2 in a magnetic field as high as 12.6 Tesla. This and the subsequent density dependent studies of its energy gap largely rule out a spin-singlet state and point quite convincingly towards a spin-polarized ground state at ν=5/2.
Multi-Quasiparticle Gamma-Band Structure in Neutron-Deficient Ce and Nd Isotopes
DOE Office of Scientific and Technical Information (OSTI.GOV)
Sheikh, Javid; Bhat, G. H.; Palit, R.
2009-01-01
The newly developed multi-quasiparticle triaxial projected shell-model approach is employed to study the high-spin band structures in neutron-deficient even-even Ce and Nd isotopes. It is observed that gamma bands are built on each intrinsic configuration of the triaxial mean-field deformation. Due to the fact that a triaxial configuration is a superposition of several K states, the projection from these states results in several low-lying bands originating from the same intrinsic configuration. This generalizes the well-known concept of the surface gamma oscillation in deformed nuclei based on the ground state to gamma bands built on multi-quasiparticle configurations. This new feature providesmore » an alternative explanation on the observation of two I=10 aligning states in ^{134}Ce and both exhibiting a neutron character.« less
Gaulin, B. D.; Kermarrec, E.; Dahlberg, M. L.; ...
2015-06-01
Solid-solutions of the "soft" quantum spin ice pyrochlore magnets Tb 2B 2O 7 with B=Ti and Sn display a novel magnetic ground state in the presence of strong B-site disorder, characterized by a low susceptibility and strong spin fluctuations to temperatures below 0.1 K. These materials have been studied using ac-susceptibility and muSR techniques to very low temperatures, and time-of-flight inelastic neutron scattering techniques to 1.5 K. Remarkably, neutron spectroscopy of the Tb 3+ crystal field levels appropriate to at high B-site mixing (0.5 < x < 1.5 in Tb 2Sn 2-xTi xO 7) reveal that the doublet ground andmore » first excited states present as continua in energy, while transitions to singlet excited states at higher energies simply interpolate between those of the end members of the solid solution. The resulting ground state suggests an extreme version of a random-anisotropy magnet, with many local moments and anisotropies, depending on the precise local configuration of the six B sites neighboring each magnetic Tb 3+ ion.« less
Zu, Fengshuo; Amsalem, Patrick; Ralaiarisoa, Maryline; Schultz, Thorsten; Schlesinger, Raphael; Koch, Norbert
2017-11-29
Substantial variations in the electronic structure and thus possibly conflicting energetics at interfaces between hybrid perovskites and charge transport layers in solar cells have been reported by the research community. In an attempt to unravel the origin of these variations and enable reliable device design, we demonstrate that donor-like surface states stemming from reduced lead (Pb 0 ) directly impact the energy level alignment at perovskite (CH 3 NH 3 PbI 3-x Cl x ) and molecular electron acceptor layer interfaces using photoelectron spectroscopy. When forming the interfaces, it is found that electron transfer from surface states to acceptor molecules occurs, leading to a strong decrease in the density of ionized surface states. As a consequence, for perovskite samples with low surface state density, the initial band bending at the pristine perovskite surface can be flattened upon interface formation. In contrast, for perovskites with a high surface state density, the Fermi level is strongly pinned at the conduction band edge, and only minor changes in surface band bending are observed upon acceptor deposition. Consequently, depending on the initial perovskite surface state density, very different interface energy level alignment situations (variations over 0.5 eV) are demonstrated and rationalized. Our findings help explain the rather dissimilar reported energy levels at interfaces with perovskites, refining our understanding of the operating principles in devices comprising this material.
NASA Astrophysics Data System (ADS)
Chaves, Andrey; da Costa, D. R.; de Sousa, G. O.; Pereira, J. M.; Farias, G. A.
2015-09-01
We investigate the scattering of a wave packet describing low-energy electrons in graphene by a time-dependent finite-step potential barrier. Our results demonstrate that, after Klein tunneling through the barrier, the electron acquires an extra energy which depends on the rate of change of the barrier height with time. If this rate is negative, the electron loses energy and ends up as a valence band state after leaving the barrier, which effectively behaves as a positively charged quasiparticle.
Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation
DOE Office of Scientific and Technical Information (OSTI.GOV)
Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio
2003-06-01
We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse.
NASA Astrophysics Data System (ADS)
Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M. N.; Dixit, H.; Lamoen, D.; Partoens, B.
2013-01-01
The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the Heyd-Scuseria-Ernzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.
Optimised effective potential for ground states, excited states, and time-dependent phenomena
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gross, E.K.U.
1996-12-31
(1) The optimized effective potential method is a variant of the traditional Kohn-Sham scheme. In this variant, the exchange-correlation energy E{sub xc} is an explicit functional of single-particle orbitals. The exchange-correlation potential, given as usual by the functional derivative v{sub xc} = {delta}E{sub xc}/{delta}{rho}, then satisfies as integral equation involving the single-particle orbitals. This integral equation in solved semi-analytically using a scheme recently proposed by Krieger, Li and Iafrate. If the exact (Fock) exchange-energy functional is employed together with the Colle-Salvetti orbital functional for the correlation energy, the mean absolute deviation of the resulting ground-state energies from the exact nonrelativisticmore » values is CT mH for the first-row atoms, as compared to 4.5 mH in a state-of-the-art CI calculation. The proposed scheme is thus significantly more accurate than the conventional Kohn-Sham method while the numerical effort involved is about the same as for an ordinary Hanree-Fock calculation. (2) A time-dependent generalization of the optimized-potential method is presented and applied to the linear-response regime. Since time-dependent density functional theory leads to a formally exact representation of the frequency-dependent linear density response and since the latter, as a function of frequency, has poles at the excitation energies of the fully interacting system, the formalism is suitable for the calculation of excitation energies. A simple additive correction to the Kohn-Sham single-particle excitation energies will be deduced and first results for atomic and molecular singlet and triplet excitation energies will be presented. (3) Beyond the regime of linear response, the time-dependent optimized-potential method is employed to describe atoms in strong emtosecond laser pulses. Ionization yields and harmonic spectra will be presented and compared with experimental data.« less
Spin-isospin excitations from the ground-state of 64Ni
NASA Astrophysics Data System (ADS)
Popescu, L.; Adachi, T.; Bäumer, C.; Berg, G. P. A.; van den Berg, A. M.; von Brentano, P.; Frekers, D.; de Frenne, D.; Fujita, K.; Fujita, Y.; Grewe, E. W.; Haefner, P.; Hatanaka, K.; Hunyadi, M.; de Huu, M.; Jacobs, E.; Johansson, H.; Korff, A.; Negret, A.; Nakanishi, K.; von Neumann-Cosel, P.; Rakers, S.; Ryezayeva, N.; Sakemi, Y.; Shevchenko, A.; Shimbara, Y.; Shimizu, Y.; Simon, H.; Tameshige, Y.; Tamii, A.; Uchida, M.; Wörtche, H. J.; Yosoi, M.
2006-03-01
Spin-isospin (Gamow-Teller) excitations in 64Cu and 64Co have been studied using (3He,t) and (d,2He) charge-exchange reactions on 64Ni. As the isospin of the 64Ni ground-state is T0=4, states with T=3, 4 and 5 in 64Cu are excited via the (3He,t) reaction and states with T=5 in 64Co via (d,2He). If we assume that the nuclear interaction is charge symmetric, the T=5 states in 64Cu should appear at corresponding excitation energies (if corrected for the Coulomb displacement) and with similar strengths as the T=5 states in 64Co. As in the 64Cu spectrum the T=5 states are very weakly excited, only by combining the results of the two complementary experiments one can estimate the Gamow-Teller strength starting from 64Ni in a consistent way.
Energy band gap and optical transition of metal ion modified double crossover DNA lattices.
Dugasani, Sreekantha Reddy; Ha, Taewoo; Gnapareddy, Bramaramba; Choi, Kyujin; Lee, Junwye; Kim, Byeonghoon; Kim, Jae Hoon; Park, Sung Ha
2014-10-22
We report on the energy band gap and optical transition of a series of divalent metal ion (Cu(2+), Ni(2+), Zn(2+), and Co(2+)) modified DNA (M-DNA) double crossover (DX) lattices fabricated on fused silica by the substrate-assisted growth (SAG) method. We demonstrate how the degree of coverage of the DX lattices is influenced by the DX monomer concentration and also analyze the band gaps of the M-DNA lattices. The energy band gap of the M-DNA, between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), ranges from 4.67 to 4.98 eV as judged by optical transitions. Relative to the band gap of a pristine DNA molecule (4.69 eV), the band gap of the M-DNA lattices increases with metal ion doping up to a critical concentration and then decreases with further doping. Interestingly, except for the case of Ni(2+), the onset of the second absorption band shifts to a lower energy until a critical concentration and then shifts to a higher energy with further increasing the metal ion concentration, which is consistent with the evolution of electrical transport characteristics. Our results show that controllable metal ion doping is an effective method to tune the band gap energy of DNA-based nanostructures.
NASA Astrophysics Data System (ADS)
Kohno, Wataru; Kirikoshi, Akimitsu; Kita, Takafumi
2018-03-01
We construct a variational ground-state wave function of weakly interacting M-component Bose-Einstein condensates beyond the mean-field theory by incorporating the dynamical 3/2-body processes, where one of the two colliding particles drops into the condensate and vice versa. Our numerical results with various masses and particle numbers show that the 3/2-body processes between different particles make finite contributions to lowering the ground-state energy, implying that many-body correlation effects between different particles are essential even in the weak-coupling regime of the Bose-Einstein condensates. We also consider the stability condition for 2-component miscible states using the new ground-state wave function. Through this calculation, we obtain the relation UAB2/UAAUBB < 1 + α , where Uij is the effective contact potential between particles i and j and α is the correction, which originates from the 3/2- and 2-body processes.
NASA Astrophysics Data System (ADS)
Hariyadi, T.; Mulyasari, S.; Mukhidin
2018-02-01
In this paper we have designed and simulated a Band Pass Filter (BPF) at X-band frequency. This filter is designed for X-band weather radar application with 9500 MHz center frequency and bandwidth -3 dB is 120 MHz. The filter design was performed using a hairpin microstrip combined with an open stub and defected ground structure (DGS). The substrate used is Rogers RT5880 with a dielectric constant of 2.2 and a thickness of 1.575 mm. Based on the simulation results, it is found that the filter works on frequency 9,44 - 9,56 GHz with insertion loss value at pass band is -1,57 dB.
NASA Astrophysics Data System (ADS)
Noor, N. A.; Alay-e-Abbas, S. M.; Hassan, M.; Mahmood, I.; Alahmed, Z. A.; Reshak, A. H.
2017-08-01
In this study, the elastic, electronic, optical and thermoelectric properties of CaTiO3 perovskite oxide have been investigated using first-principles calculations. The generalised gradient approximation (GGA) has been employed for evaluating structural and elastic properties, while the modified Becke Johnson functional is used for studying the optical response of this compound. In addition to ground state physical properties, we also investigate the effects of pressure (0, 30, 60, 90 and 120 GPa) on the electronic structure of CaTiO3. The application of pressure from 0 to 90 GPa shows that the indirect band gap (Γ-M) of CaTiO3 increases with increasing pressure and at 120 GPa it spontaneously decreases transforming cubic CaTiO3 to a direct (Γ-Γ) band gap material. The complex dielectric function and some optical parameters are also investigated under the application of pressures. All the calculated optical properties have been found to exhibit a shift to the higher energies with the increase of applied pressure suggesting potential optoelectronic device applications of CaTiO3. The thermoelectric properties of CaTiO3 have been computed at 0 GPa in terms of electrical conductivity, thermal conductivity and Seebeck coefficient.
Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2O
NASA Technical Reports Server (NTRS)
Langhoff, Stephen R.
1996-01-01
We discuss current ab initio methods for determining potential energy surfaces, in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of oxygen-rich stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss the current results for the potential energy and dipole moment ground state surfaces generated at NASA Ames. We show that it is necessary to account for such effects as core-valence Correlation energy to generate a PES of near spectroscopic accuracy. We also describe how we solve the ro-vibrational problem to obtain the line positions and intensities that are needed for opacity sampling.
Solid-State Powered X-band Accelerator
DOE Office of Scientific and Technical Information (OSTI.GOV)
Othman, Mohamed A.K.; Nann, Emilio A.; Dolgashev, Valery A.
2017-03-06
In this report we disseminate the hot test results of an X-band 100-W solid state amplifier chain for linear accelerator (linac) applications. Solid state power amplifiers have become increasingly attractive solutions for achieving high power in radar and maritime applications. Here the performance of solid state amplifiers when driving an RF cavity is investigated. Commercially available, matched and fully-packaged GaN on SiC HEMTs are utilized, comprising a wideband driver stage and two power stages. The amplifier chain has a high poweradded- efficiency and is able to supply up to ~1.2 MV/m field gradient at 9.2 GHz in a simple testmore » cavity, with a peak power exceeding 100 W. These findings set forth the enabling technology for solid-state powered linacs.« less
Calcium doped MAPbI3 with better energy state alignment in perovskite solar cells
NASA Astrophysics Data System (ADS)
Lu, Chaojie; Zhang, Jing; Hou, Dagang; Gan, Xinlei; Sun, Hongrui; Zeng, Zhaobing; Chen, Renjie; Tian, Hui; Xiong, Qi; Zhang, Ying; Li, Yuanyuan; Zhu, Yuejin
2018-05-01
The organic-inorganic perovskite material with better energy alignment in the solar cell device will have a profound impact on the solar cell performance. It is valuable to tune the energy states by element substitution and doping in perovskites. Here, we present that Ca2+ is incorporated into CH3NH3PbI3, which up-shifts the valence band maximum and the conduction band minimum, leading to a difference between the bandgap and the Fermi level in the device. Consequently, Ca2+ incorporation results in an enhancement of the photovoltage and photocurrent, achieving a summit efficiency of 18.3% under standard 1 sun (AM 1.5). This work reveals the doped perovskite to improve the solar cell performance by tuning the energy state.
NASA Astrophysics Data System (ADS)
Klubnuan, Sarunya; Suwanboon, Sumetha; Amornpitoksuk, Pongsaton
2016-03-01
The dependence of the crystallite size and the band tail energy on the optical properties, particle shape and oxygen vacancy of different ZnO nanostructures to catalyse photocatalytic degradation was investigated. The ZnO nanoplatelets and mesh-like ZnO lamellae were synthesized from the PEO19-b-PPO3 modified zinc acetate dihydrate using aqueous KOH and CO(NH2)2 solutions, respectively via a hydrothermal method. The band tail energy of the ZnO nanostructures had more influence on the band gap energy than the crystallite size. The photocatalytic degradation of methylene blue increased as a function of the irradiation time, the amount of oxygen vacancy and the intensity of the (0 0 0 2) plane. The ZnO nanoplatelets exhibited a better photocatalytic degradation of methylene blue than the mesh-like ZnO lamellae due to the migration of the photoelectrons and holes to the (0 0 0 1) and (0 0 0 -1) planes, respectively under the internal electric field, that resulted in the enhancement of the photocatalytic activities.
σ -SCF: A Direct Energy-targeting Method To Mean-field Excited States
NASA Astrophysics Data System (ADS)
Ye, Hongzhou; Welborn, Matthew; Ricke, Nathan; van Voorhis, Troy
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g. Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF, tend to fall into the lowest solution consistent with a given symmetry - a problem known as ``variational collapse''. In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states - ground or excited - are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H2, HF). This work was funded by a Grant from NSF (CHE-1464804).
Multi-Band Multi-Tone Tunable Millimeter-Wave Frequency Synthesizer For Satellite Beacon Transmitter
NASA Technical Reports Server (NTRS)
Simons, Rainee N.; Wintucky, Edwin G.
2016-01-01
This paper presents the design and test results of a multi-band multi-tone tunable millimeter-wave frequency synthesizer, based on a solid-state frequency comb generator. The intended application of the synthesizer is in a satellite beacon transmitter for radio wave propagation studies at K-band (18 to 26.5 GHz), Q-band (37 to 42 GHz), and E-band (71 to 76 GHz). In addition, the architecture for a compact beacon transmitter, which includes the multi-tone synthesizer, polarizer, horn antenna, and power/control electronics, has been investigated for a notional space-to-ground radio wave propagation experiment payload on a small satellite. The above studies would enable the design of robust high throughput multi-Gbps data rate future space-to-ground satellite communication links.
NASA Astrophysics Data System (ADS)
Keller, F.; Perrin, A.; Flaud, J.-M.; Johns, J. W. C.; Lu, Z.; Looi, E. C.
1998-10-01
The analysis of the ν6, ν7, ν8, and ν9bands of H15N16O3located at 646.9641, 578.4719, 743.6166, and 458.2917 cm-1, respectively, has been carried out in the 400-800 cm-1region using high-resolution Fourier transform spectra recorded at Ottawa. Using the ground state energy levels calculated from thev= 0 rotational constants of H15N16O3[A. P. Cox, M. C. Ellis, C. J. Attfield, and A. C. Ferris,J. Mol. Struct.320, 91-106 (1994)], it was possible to assign theA-type ν6and ν7bands and theC-type ν8and ν9bands of H15N16O3up to highJandKarotational quantum numbers. Thev6= 1,v7= 1, v8= 1, andv9= 1 experimental energy levels were then introduced in a least-squares fit calculation and precise upper state Hamiltonian constants (band centers and rotational constants) were determined allowing one to reproduce the infrared data to within the experimental uncertainty.
High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb
DOE Office of Scientific and Technical Information (OSTI.GOV)
Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu
CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number ofmore » measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.« less
NASA Astrophysics Data System (ADS)
Coimbatore Balram, Ajit; Wójs, Arkadiusz; Jain, Jainendra
2014-03-01
Exact diagonalization studies have revealed that the energy spectrum of interacting electrons in the lowest Landau level splits, non-perturbatively, into bands. The theory of nearly free composite fermions (CFs) has been shown to be valid for the lowest band, and thus to capture the low temperature physics, but it over-predicts the number of states for the excited bands. We explain the state counting of higher bands in terms of composite fermions with an infinitely strong short range interaction between a CF particle and a CF hole. This interaction, the form of which we derive from the microscopic CF theory, eliminates configurations containing certain tightly bound CF excitons. With this modification, the CF theory reproduces, for all well-defined excited bands, an exact counting for ν > 1 / 3 , and an almost exact counting for ν <= 1 / 3 . The resulting insight clarifies that the corrections to the nearly free CF theory are not thermodynamically significant at sufficiently low temperatures, thus providing a microscopic explanation for why it has proved successful for the analysis of the various properties of the CF Fermi sea. NSF grants DMR-1005536 and DMR-0820404, Polish NCN grant 2011/01/B/ST3/04504 and EU Marie Curie Grant PCIG09-GA-2011-294186, Research Computing and Cyberinfrastructure, PSU and Wroclaw Centre for Networking and Supercomputing
Satellite Based Soil Moisture Product Validation Using NOAA-CREST Ground and L-Band Observations
NASA Astrophysics Data System (ADS)
Norouzi, H.; Campo, C.; Temimi, M.; Lakhankar, T.; Khanbilvardi, R.
2015-12-01
Soil moisture content is among most important physical parameters in hydrology, climate, and environmental studies. Many microwave-based satellite observations have been utilized to estimate this parameter. The Advanced Microwave Scanning Radiometer 2 (AMSR2) is one of many remotely sensors that collects daily information of land surface soil moisture. However, many factors such as ancillary data and vegetation scattering can affect the signal and the estimation. Therefore, this information needs to be validated against some "ground-truth" observations. NOAA - Cooperative Remote Sensing and Technology (CREST) center at the City University of New York has a site located at Millbrook, NY with several insitu soil moisture probes and an L-Band radiometer similar to Soil Moisture Passive and Active (SMAP) one. This site is among SMAP Cal/Val sites. Soil moisture information was measured at seven different locations from 2012 to 2015. Hydra probes are used to measure six of these locations. This study utilizes the observations from insitu data and the L-Band radiometer close to ground (at 3 meters height) to validate and to compare soil moisture estimates from AMSR2. Analysis of the measurements and AMSR2 indicated a weak correlation with the hydra probes and a moderate correlation with Cosmic-ray Soil Moisture Observing System (COSMOS probes). Several differences including the differences between pixel size and point measurements can cause these discrepancies. Some interpolation techniques are used to expand point measurements from 6 locations to AMSR2 footprint. Finally, the effect of penetration depth in microwave signal and inconsistencies with other ancillary data such as skin temperature is investigated to provide a better understanding in the analysis. The results show that the retrieval algorithm of AMSR2 is appropriate under certain circumstances. This validation algorithm and similar study will be conducted for SMAP mission. Keywords: Remote Sensing, Soil
Atomic solid state energy scale: Universality and periodic trends in oxidation state
DOE Office of Scientific and Technical Information (OSTI.GOV)
Pelatt, Brian D.; Kokenyesi, Robert S.; Ravichandran, Ram
2015-11-15
The atomic solid state energy (SSE) scale originates from a plot of the electron affinity (EA) and ionization potential (IP) versus band gap (E{sub G}). SSE is estimated for a given atom by assessing an average EA (for a cation) or an average IP (for an anion) for binary inorganic compounds having that specific atom as a constituent. Physically, SSE is an experimentally-derived average frontier orbital energy referenced to the vacuum level. In its original formulation, 69 binary closed-shell inorganic semiconductors and insulators were employed as a database, providing SSE estimates for 40 elements. In this contribution, EA and IPmore » versus E{sub G} are plotted for an additional 92 compounds, thus yielding SSE estimates for a total of 64 elements from the s-, p-, d-, and f-blocks of the periodic table. Additionally, SSE is refined to account for its dependence on oxidation state. Although most cations within the SSE database are found to occur in a single oxidation state, data are available for nine d-block transition metals and one p-block main group metal in more than one oxidation state. SSE is deeper in energy for a higher cation oxidation state. Two p-block main group non-metals within the SSE database are found to exist in both positive and negative oxidation states so that they can function as a cation or anion. SSEs for most cations are positioned above −4.5 eV with respect to the vacuum level, and SSEs for all anions are positioned below. Hence, the energy −4.5 eV, equal to the hydrogen donor/acceptor ionization energy ε(+/−) or equivalently the standard hydrogen electrode energy, is considered to be an absolute energy reference for chemical bonding in the solid state. - Highlights: • Atomic solid-state energies are estimated for 64 elements from experimental data. • The relationship between atomic SSEs and oxidation state is assessed. • Cations are positioned above and absolute energy of −4.5 eV and anions below.« less
Analysis of the νb{6} Asymmetric no Stretch Band of Nitromethane
NASA Astrophysics Data System (ADS)
Dawadi, Mahesh B.; Degliumberto, Lou; Perry, David S.; Mettee, Howard; Sams, Robert L.
2017-06-01
The b-type band near 1583 \\wn has been assigned for m ≤ 3, K''_{a} ≤ 10, J'' ≤ 20. The ground state combination differences derived from these assigned levels were fit with the RAM36 program with an RMS deviation of 0.0006 \\wn. The upper state levels are split into multiplets by perturbations. A subset of the available upper state combination differences for m = 0, K'_{a} ≤ 7, J' ≤ 10 were fit with the same program, but with rather poorer precision (0.01 \\wn) than for the ground state.
ERIC Educational Resources Information Center
Precker, Jurgen W.
2007-01-01
The wavelength of the light emitted by a light-emitting diode (LED) is intimately related to the band-gap energy of the semiconductor from which the LED is made. We experimentally estimate the band-gap energies of several types of LEDs, and compare them with the energies of the emitted light, which ranges from infrared to white. In spite of…
Spin-isospin excitations from the ground-state of 64Ni
DOE Office of Scientific and Technical Information (OSTI.GOV)
Popescu, L.; Frenne, D. de; Jacobs, E.
2006-03-13
Spin-isospin (Gamow-Teller) excitations in 64Cu and 64Co have been studied using (3He,t) and (d,2He) charge-exchange reactions on 64Ni. As the isospin of the 64Ni ground-state is T0=4, states with T=3, 4 and 5 in 64Cu are excited via the (3He,t) reaction and states with T=5 in 64Co via (d,2He). If we assume that the nuclear interaction is charge symmetric, the T=5 states in 64Cu should appear at corresponding excitation energies (if corrected for the Coulomb displacement) and with similar strengths as the T=5 states in 64Co. As in the 64Cu spectrum the T=5 states are very weakly excited, only bymore » combining the results of the two complementary experiments one can estimate the Gamow-Teller strength starting from 64Ni in a consistent way.« less
An Investigation for Ground State Features of Some Structural Fusion Materials
NASA Astrophysics Data System (ADS)
Aytekin, H.; Tel, E.; Baldik, R.; Aydin, A.
2011-02-01
Environmental concerns associated with fossil fuels are creating increased interest in alternative non-fossil energy sources. Nuclear fusion can be one of the most attractive sources of energy from the viewpoint of safety and minimal environmental impact. When considered in all energy systems, the requirements for performance of structural materials in a fusion reactor first wall, blanket or diverter, are arguably more demanding or difficult than for other energy system. The development of fusion materials for the safety of fusion power systems and understanding nuclear properties is important. In this paper, ground state properties for some structural fusion materials as 27Al, 51V, 52Cr, 55Mn, and 56Fe are investigated using Skyrme-Hartree-Fock method. The obtained results have been discussed and compared with the available experimental data.
NASA Astrophysics Data System (ADS)
Ceselin, Giorgia; Tasinato, Nicola; Puzzarini, Cristina; Charmet, Andrea Pietropolli; Stoppa, Paolo; Giorgianni, Santi
2017-09-01
To monitor the constituents and trace pollutants of Earth atmosphere and understand its evolution, accurate spectroscopic parameters are fundamental information. SO2 is produced by both natural and anthropogenic sources and it is one of the principal causes of acid rains as well as an important component of fine aerosol particles, once oxidized to sulfate. The present work aims at determining SO2 broadening parameters using N2 and O2 as atmospherically relevant damping gases. Measurements are carried out in the infrared (IR) and mm-/sub-mm wave regions, around 8.8 μm and in the 104 GHz-1.1 THz interval, respectively. IR ro-vibrational transitions are recorded by using a tunable diode laser spectrometer, whereas the microwave spectra are recorded by using a frequency-modulated millimeter-/submillimeter-wave spectrometer. SO2-N2 and SO2-O2 collisional cross sections are retrieved for several ν1 band ro-vibrational transitions of 32S16O2, for some transitions belonging to either ν1 + ν2 - ν2 of 32S16O2 or ν1 of 34S16O2 as well as for about 20 pure rotational transitions in the vibrational ground state of the main isotopic species. From N2- and O2- broadening coefficients the broadening parameters of SO2 in air are derived. The work is completed with the study of the dependence of foreign broadening coefficients on the rotational quantum numbers.
FTIR Spectrum of the ν 4Band of DCOOD
NASA Astrophysics Data System (ADS)
Tan, T. L.; Goh, K. L.; Ong, P. P.; Teo, H. H.
1999-06-01
The FTIR spectrum of the ν4band of deuterated formic acid (DCOOD) has been measured with a resolution of 0.004 cm-1in the frequency range of 1120 to 1220 cm-1. A total of 1866 assigned transitions have been analyzed and fitted using a Watson'sA-reduced Hamiltonian in theIrrepresentation to derive rovibrational constants for the upper state (v4= 1) with a standard deviation of 0.00036 cm-1. In the course of the analysis, the constants for the ground state were improved by a simultaneous fit of microwave frequencies and combination differences from the infrared measurements. Due to the relatively unperturbed nature of the band, the constants can be used to accurately calculate the infrared line positions for the whole band. Although the band is a hybrid typeAandB, onlya-type transitions were strong enough to be observed. The band center is at 1170.79980 ± 0.00002 cm-1.
NASA Astrophysics Data System (ADS)
Khomyakov, Petr A.; Luisier, Mathieu; Schenk, Andreas
2015-08-01
Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The electronic structure of these compounds has been calculated within the framework of local density approximation and hybrid functional approach for large cubic supercells and special quasi-random structures, which represent two kinds of model structures for random alloys. We find that the predicted bowing effect for the band energy deformation potentials is rather insensitive to the choice of the functional and alloy structural model. The direction of bowing is determined by In cations that give a stronger contribution to the formation of the InxGa1-xAs valence band states with x ≳ 0.5, compared to Ga cations.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Bisogni, Valentina; Catalano, Sara; Green, Robert J.
The metal-insulator transitions and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. However, a complete understanding of these materials remains elusive. Here, taking a NdNiO 3 thin film as a representative example, we utilize a combination of x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of the rare-earth nickelates. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for the abundance of oxygen 2p holes in the ground state of these materials. Using cluster calculationsmore » and Anderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni 3d 8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, in line with recent models interpreting the metal to insulator transition in terms of bond disproportionation.« less
Bisogni, Valentina; Catalano, Sara; Green, Robert J.; ...
2016-10-11
The metal-insulator transitions and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. However, a complete understanding of these materials remains elusive. Here, taking a NdNiO 3 thin film as a representative example, we utilize a combination of x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of the rare-earth nickelates. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for the abundance of oxygen 2p holes in the ground state of these materials. Using cluster calculationsmore » and Anderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni 3d 8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, in line with recent models interpreting the metal to insulator transition in terms of bond disproportionation.« less
Fast Preparation of Critical Ground States Using Superluminal Fronts
NASA Astrophysics Data System (ADS)
Agarwal, Kartiek; Bhatt, R. N.; Sondhi, S. L.
2018-05-01
We propose a spatiotemporal quench protocol that allows for the fast preparation of ground states of gapless models with Lorentz invariance. Assuming the system initially resides in the ground state of a corresponding massive model, we show that a superluminally moving "front" that locally quenches the mass, leaves behind it (in space) a state arbitrarily close to the ground state of the gapless model. Importantly, our protocol takes time O (L ) to produce the ground state of a system of size ˜Ld (d spatial dimensions), while a fully adiabatic protocol requires time ˜O (L2) to produce a state with exponential accuracy in L . The physics of the dynamical problem can be understood in terms of relativistic rarefaction of excitations generated by the mass front. We provide proof of concept by solving the proposed quench exactly for a system of free bosons in arbitrary dimensions, and for free fermions in d =1 . We discuss the role of interactions and UV effects on the free-theory idealization, before numerically illustrating the usefulness of the approach via simulations on the quantum Heisenberg spin chain.
σ-SCF: A direct energy-targeting method to mean-field excited states.
Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D; Van Voorhis, Troy
2017-12-07
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry-a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states-ground or excited-are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H 2 , HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.
Trapping cold ground state argon atoms.
Edmunds, P D; Barker, P F
2014-10-31
We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39) C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10) cm(3) s(-1).
Ground-Water Availability in the United States
Reilly, Thomas E.; Dennehy, Kevin F.; Alley, William M.; Cunningham, William L.
2008-01-01
Ground water is among the Nation's most important natural resources. It provides half our drinking water and is essential to the vitality of agriculture and industry, as well as to the health of rivers, wetlands, and estuaries throughout the country. Large-scale development of ground-water resources with accompanying declines in ground-water levels and other effects of pumping has led to concerns about the future availability of ground water to meet domestic, agricultural, industrial, and environmental needs. The challenges in determining ground-water availability are many. This report examines what is known about the Nation's ground-water availability and outlines a program of study by the U.S. Geological Survey Ground-Water Resources Program to improve our understanding of ground-water availability in major aquifers across the Nation. The approach is designed to provide useful regional information for State and local agencies who manage ground-water resources, while providing the building blocks for a national assessment. The report is written for a wide audience interested or involved in the management, protection, and sustainable use of the Nation's water resources.
Experimental apparatus for overlapping a ground-state cooled ion with ultracold atoms
NASA Astrophysics Data System (ADS)
Meir, Ziv; Sikorsky, Tomas; Ben-shlomi, Ruti; Akerman, Nitzan; Pinkas, Meirav; Dallal, Yehonatan; Ozeri, Roee
2018-03-01
Experimental realizations of charged ions and neutral atoms in overlapping traps are gaining increasing interest due to their wide research application ranging from chemistry at the quantum level to quantum simulations of solid state systems. In this paper, we describe our experimental system in which we overlap a single ground-state cooled ion trapped in a linear Paul trap with a cloud of ultracold atoms such that both constituents are in the ?K regime. Excess micromotion (EMM) currently limits atom-ion interaction energy to the mK energy scale and above. We demonstrate spectroscopy methods and compensation techniques which characterize and reduce the ion's parasitic EMM energy to the ?K regime even for ion crystals of several ions. We further give a substantial review on the non-equilibrium dynamics which governs atom-ion systems. The non-equilibrium dynamics is manifested by a power law distribution of the ion's energy. We also give an overview on the coherent and non-coherent thermometry tools which can be used to characterize the ion's energy distribution after single to many atom-ion collisions.
Quantifying confidence in density functional theory predictions of magnetic ground states
NASA Astrophysics Data System (ADS)
Houchins, Gregory; Viswanathan, Venkatasubramanian
2017-10-01
Density functional theory (DFT) simulations, at the generalized gradient approximation (GGA) level, are being routinely used for material discovery based on high-throughput descriptor-based searches. The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, oftentimes good candidates are lost due to the uncertainty associated with the DFT-predicted material properties. Uncertainty associated with DFT predictions has gained prominence and has led to the development of exchange correlation functionals that have built-in error estimation capability. In this work, we demonstrate the use of built-in error estimation capabilities within the BEEF-vdW exchange correlation functional for quantifying the uncertainty associated with the magnetic ground state of solids. We demonstrate this approach by calculating the uncertainty estimate for the energy difference between the different magnetic states of solids and compare them against a range of GGA exchange correlation functionals as is done in many first-principles calculations of materials. We show that this estimate reasonably bounds the range of values obtained with the different GGA functionals. The estimate is determined as a postprocessing step and thus provides a computationally robust and systematic approach to estimating uncertainty associated with predictions of magnetic ground states. We define a confidence value (c-value) that incorporates all calculated magnetic states in order to quantify the concurrence of the prediction at the GGA level and argue that predictions of magnetic ground states from GGA level DFT is incomplete without an accompanying c-value. We demonstrate the utility of this method using a case study of Li-ion and Na-ion cathode materials and the c-value metric correctly identifies that GGA-level DFT will have low predictability for NaFePO4F . Further, there
X-band uplink ground systems development: Part 2
NASA Technical Reports Server (NTRS)
Johns, C. E.
1987-01-01
The prototype X-band exciter testing has been completed. Stability and single-sideband phase noise measurements have been made on the X-band exciter signal (7.145-7.235 GHz) and on the coherent X- and S-band receiver test signals (8.4-8.5 GHz and 2.29-2.3 GHz) generated within the exciter equipment. Outputs are well within error budgets.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Bhattacherjee, Aditi, E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu; Attar, Andrew R., E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720
2016-03-28
Femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy based on a high-harmonic generation source is used to study the 266 nm induced A-band photodissociation dynamics of allyl iodide (CH{sub 2} =CHCH{sub 2}I). The photolysis of the C—I bond at this wavelength produces iodine atoms both in the ground ({sup 2}P{sub 3/2}, I) and spin-orbit excited ({sup 2}P{sub 1/2}, I*) states, with the latter as the predominant channel. Using XUV absorption at the iodine N{sub 4/5} edge (45–60 eV), the experiments constitute a direct probe of not only the long-lived atomic iodine reaction products but also the fleeting transition state region ofmore » the repulsive n{sub I}σ{sup ∗}{sub C—I} excited states. Specifically, three distinct features are identified in the XUV transient absorption spectrum at 45.3 eV, 47.4 eV, and 48.4 eV (denoted transients A, B, and C, respectively), which arise from the repulsive valence-excited nσ{sup ∗} states and project onto the high-lying core-excited states of the dissociating molecule via excitation of 4d(I) core electrons. Transients A and B originate from 4d(I) → n(I) core-to-valence transitions, whereas transient C is best assigned to a 4d(I) →σ{sup ∗}(C—I) transition. The measured differential absorbance of these new features along with the I/I* branching ratios known from the literature is used to suggest a more definitive assignment, albeit provisional, of the transients to specific dissociative states within the A-band manifold. The transients are found to peak around 55 fs–65 fs and decay completely by 145 fs–185 fs, demonstrating the ability of XUV spectroscopy to map the evolution of reactants into products in real time. The similarity in the energies of transients A and B with analogous features observed in methyl iodide [Attar et al. J. Phys. Chem. Lett. 6, 5072, (2015)] together with the new observation of transient C in the present work provides a more complete picture of the valence
σ-SCF: A direct energy-targeting method to mean-field excited states
NASA Astrophysics Data System (ADS)
Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D.; Van Voorhis, Troy
2017-12-01
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry—a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states—ground or excited—are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H2, HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.
Ground-based K-band detection of thermal emission from the exoplanet TrES-3b
NASA Astrophysics Data System (ADS)
de Mooij, E. J. W.; Snellen, I. A. G.
2009-01-01
Context: Secondary eclipse measurements of transiting extrasolar planets with the Spitzer Space Telescope have yielded several direct detections of thermal exoplanet light. Since Spitzer operates at wavelengths longward of 3.6 μm, arguably one of the most interesting parts of the planet spectrum (from 1 to 3 μm) is inaccessible with this satellite. This region is at the peak of the planet's spectral energy distribution and is also the regime where molecular absorption bands can significantly influence the measured emission. Aims: So far, 2.2 μm K-band secondary eclipse measurements, which are possible from the ground, have not yet lead to secure detections. The aim of this paper is to measure the secondary eclipse of the very hot Jupiter TrES-3b in K-band, and in addition to observe its transit, to obtain an accurate planet radius in the near infrared. Methods: We have used the william herschell telescope (WHT) to observe the secondary eclipse, and the united kingdom infrared telescope (UKIRT) to observe the transit of TrES-3b. Both observations involved significant defocusing of the telescope, aimed to produce high-cadence time series of several thousand frames at high efficiency, with the starlight spread out over many pixels. Results: We detect the secondary eclipse of TrES-3b with a depth of -0.241 ± 0.043% (~6σ). This corresponds to a day-side brightness temperature of TB(2.2 μm) = 2040 ± 185 K, which is consistent with current models of the physical properties of this planet's upper atmosphere. The centre of the eclipse seems slightly offset from phase φ=0.5 by Δφ = -0.0042 ± 0.0027, which could indicate that the orbit of TrES-3b is non-circular. Analysis of the transit data shows that TrES-3b has a near-infrared radius of 1.338 ± 0.016 R_Jup, showing no significant deviation from optical measurements.
The Gamow-state description of the decay energy spectrum of neutron-unbound 25O
NASA Astrophysics Data System (ADS)
Id Betan, R. M.; de la Madrid, R.
2018-02-01
We show the feasibility of calculating the decay energy spectrum of neutron emitting nuclei within the Gamow-state description of resonances by obtaining the decay energy spectrum of 25O. We model this nucleus as a valence neutron interacting with an 24O inert core, and we obtain the resulting resonant energies, widths and decay energy spectra for the ground and first excited states. We also discuss the similarities and differences between the decay energy spectrum of a Gamow state and the Breit-Wigner distribution with energy-dependent width.
Maturation trajectories of cortical resting-state networks depend on the mediating frequency band.
Khan, Sheraz; Hashmi, Javeria A; Mamashli, Fahimeh; Michmizos, Konstantinos; Kitzbichler, Manfred G; Bharadwaj, Hari; Bekhti, Yousra; Ganesan, Santosh; Garel, Keri-Lee A; Whitfield-Gabrieli, Susan; Gollub, Randy L; Kong, Jian; Vaina, Lucia M; Rana, Kunjan D; Stufflebeam, Steven M; Hämäläinen, Matti S; Kenet, Tal
2018-07-01
The functional significance of resting state networks and their abnormal manifestations in psychiatric disorders are firmly established, as is the importance of the cortical rhythms in mediating these networks. Resting state networks are known to undergo substantial reorganization from childhood to adulthood, but whether distinct cortical rhythms, which are generated by separable neural mechanisms and are often manifested abnormally in psychiatric conditions, mediate maturation differentially, remains unknown. Using magnetoencephalography (MEG) to map frequency band specific maturation of resting state networks from age 7 to 29 in 162 participants (31 independent), we found significant changes with age in networks mediated by the beta (13-30 Hz) and gamma (31-80 Hz) bands. More specifically, gamma band mediated networks followed an expected asymptotic trajectory, but beta band mediated networks followed a linear trajectory. Network integration increased with age in gamma band mediated networks, while local segregation increased with age in beta band mediated networks. Spatially, the hubs that changed in importance with age in the beta band mediated networks had relatively little overlap with those that showed the greatest changes in the gamma band mediated networks. These findings are relevant for our understanding of the neural mechanisms of cortical maturation, in both typical and atypical development. Copyright © 2018. Published by Elsevier Inc.
Resting-state theta-band connectivity and verbal memory in schizophrenia and in the high-risk state.
Andreou, Christina; Leicht, Gregor; Nolte, Guido; Polomac, Nenad; Moritz, Steffen; Karow, Anne; Hanganu-Opatz, Ileana L; Engel, Andreas K; Mulert, Christoph
2015-02-01
Disturbed functional connectivity is assumed to underlie neurocognitive deficits in patients with schizophrenia. As neurocognitive deficits are already present in the high-risk state, identification of the neural networks involved in this core feature of schizophrenia is essential to our understanding of the disorder. Resting-state studies enable such investigations, while at the same time avoiding the known confounder of impaired task performance in patients. The aim of the present study was to investigate EEG resting-state connectivity in high-risk individuals (HR) compared to first episode patients with schizophrenia (SZ) and to healthy controls (HC), and its association with cognitive deficits. 64-channel resting-state EEG recordings (eyes closed) were obtained for 28 HR, 19 stable SZ, and 23 HC, matched for age, education, and parental education. The imaginary coherence-based multivariate interaction measure (MIM) was used as a measure of connectivity across 80 cortical regions and six frequency bands. Mean connectivity at each region was compared across groups using the non-parametric randomization approach. Additionally, the network-based statistic was applied to identify affected networks in patients. SZ displayed increased theta-band resting-state MIM connectivity across midline, sensorimotor, orbitofrontal regions and the left temporoparietal junction. HR displayed intermediate theta-band connectivity patterns that did not differ from either SZ or HC. Mean theta-band connectivity within the above network partially mediated verbal memory deficits in SZ and HR. Aberrant theta-band connectivity may represent a trait characteristic of schizophrenia associated with neurocognitive deficits. As such, it might constitute a promising target for novel treatment applications. Copyright © 2014 Elsevier B.V. All rights reserved.
Ground-state properties of H 5 from the He 6 ( d , He 3 ) H 5 reaction
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wuosmaa, A. H.; Bedoor, S.; Brown, K. W.
2017-01-01
We have studied the ground state of the unbound, very neutron-rich isotope of hydrogen 5H, using the 6He(d,3He)5H reaction in inverse kinematics at a bombarding energy of E(6He)=55A MeV. The present results suggest a ground-state resonance energy ER=2.4±0.3 MeV above the 3H+2n threshold, with an intrinsic width of Γ=5.3±0.4 MeV in the 5H system. Both the resonance energy and width are higher than those reported in some, but not all previous studies of 5H. The previously unreported 6He(d,t)5Heg.s. reaction is observed in the same measurement, providing a check on the understanding of the response of the apparatus. The data aremore » compared to expectations from direct two-neutron and dineutron decay. The possibility of excited states of 5H populated in this reaction is discussed using different calculations of the 6He→5H+p spectroscopic overlaps from shell-model and ab initio nuclear-structure calculations.« less
Line list for the ground state of CaF
NASA Astrophysics Data System (ADS)
Hou, Shilin; Bernath, Peter F.
2018-05-01
The molecular potential energy function and electronic dipole moment function for the ground state of CaF were studied with MRCI, ACPF, and RCCSD(T) ab initio calculations. The RCCSD(T) potential function reproduces the experimental vibrational intervals to within ∼2 cm-1. The RCCSD(T) dipole moment at the equilibrium internuclear separation agrees well with the experimental value. Over a wide range of internuclear separations, far beyond the range associated with the observed spectra, the ab initio dipole moment functions are similar and highly linear. An extended Morse oscillator (EMO) potential function was also obtained by fitting the observed lines of the laboratory vibration-rotation and pure rotation spectra of the 40CaF X2Σ+ ground state. The fitted potential reproduces the observed transitions (v ≤ 8, N ≤ 121, Δv = 0, 1) within their experimental uncertainties. With this EMO potential and the RCCSD(T) dipole moment function, line lists for 40CaF, 42CaF, 43CaF, 44CaF, 46CaF, and 48CaF were computed for v ≤ 10, N ≤ 121, Δv = 0-10. The calculated emission spectra are in good agreement with an observed laboratory spectrum of CaF at a sample temperature of 1873 K.
Aleksić, J.; Antonelli, L. A.; Antoranz, P.; ...
2013-07-31
Here, BL Lacertae objects are variable at all energy bands on time scales down to minutes. To construct and interpret their spectral energy distribution (SED), simultaneous broad-band observations are mandatory. Up to now, the number of objects studied during such campaigns is very limited and biased towards high flux states. Furthermore, we present the results of a dedicated multi-wavelength study of the high-frequency peaked BL Lacertae (HBL) object and known TeV emitter 1ES 2344+514 by means of a pre-organised campaign. The observations were conducted during simultaneous visibility windows of MAGIC and AGILE in late 2008. The measurements were complemented bymore » Metsähovi, RATAN-600, KVA+Tuorla, Swift and VLBA pointings. Additional coverage was provided by the ongoing long-term F-GAMMA and MOJAVE programs, the OVRO 40-m and CrAO telescopes as well as the Fermi satellite. The obtained SEDs are modelled using a one-zone as well as a self-consistent two-zone synchrotron self-Compton model. As a result, 1ES 2344+514 was found at very low flux states in both X-rays and very high energy gamma rays. Variability was detected in the low frequency radio and X-ray bands only, where for the latter a small flare was observed. The X-ray flare was possibly caused by shock acceleration characterised by similar cooling and acceleration time scales. MOJAVE VLBA monitoring reveals a static jet whose components are stable over time scales of eleven years, contrary to previous findings. There appears to be no significant correlation between the 15 GHz and R-band monitoring light curves. The observations presented here constitute the first multi-wavelength campaign on 1ES 2344+514 from radio to VHE energies and one of the few simultaneous SEDs during low activity states. The quasi-simultaneous Fermi-LAT data poses some challenges for SED modelling, but in general the SEDs are described well by both applied models. The resulting parameters are typical for TeV emitting HBLs
The GSFC Mark-2 three band hand-held radiometer. [thematic mapper for ground truth data collection
NASA Technical Reports Server (NTRS)
Tucker, C. J.; Jones, W. H.; Kley, W. A.; Sundstrom, G. J.
1980-01-01
A self-contained, portable, hand-radiometer designed for field usage was constructed and tested. The device, consisting of a hand-held probe containing three sensors and a strap supported electronic module, weighs 4 1/2 kilograms. It is powered by flashlight and transistor radio batteries, utilizes two silicon and one lead sulfide detectors, has three liquid crystal displays, sample and hold radiometric sampling, and its spectral configuration corresponds to LANDSAT-D's thematic mapper bands. The device was designed to support thematic mapper ground-truth data collection efforts and to facilitate 'in situ' ground-based remote sensing studies of natural materials. Prototype instruments were extensively tested under laboratory and field conditions with excellent results.
Molecular spectroscopy for producing ultracold ground-state NaRb molecules
NASA Astrophysics Data System (ADS)
Wang, Dajun; Guo, Mingyang; Zhu, Bing; Lu, Bo; Ye, Xin; Wang, Fudong; Vexiau, Romain; Bouloufa-Maafa, Nadia; Quéméner, Goulven; Dulieu, Olivier
2016-05-01
Recently, we have successfully created an ultracold sample of absolute ground-state NaRb molecules by two-photon Raman transfer of weakly bound Feshbach molecules. Here we will present the detailed spectroscopic investigations on both the excited and the rovibrational ground states for finding the two-photon path. For the excited state, we focus on the A1Σ+ /b3 Π singlet and triplet admixture. We discovered an anomalously strong coupling between the Ω =0+ and 0- components which renders efficient population transfer possible. In the ground state, the pure nuclear hyperfine levels have been clearly resolved, which allows us to create molecules in the absolute ground state directly with Raman transfer. This work is jointly supported by Agence Nationale de la Recherche (#ANR-13- IS04-0004-01) and Hong Kong Research Grant Council (#A-CUHK403/13) through the COPOMOL project.
Wang, Qisi; Shen, Yao; Pan, Bingying; Zhang, Xiaowen; Ikeuchi, K.; Iida, K.; Christianson, A. D.; Walker, H. C.; Adroja, D. T.; Abdel-Hafiez, M.; Chen, Xiaojia; Chareev, D. A.; Vasiliev, A. N.; Zhao, Jun
2016-01-01
Elucidating the nature of the magnetism of a high-temperature superconductor is crucial for establishing its pairing mechanism. The parent compounds of the cuprate and iron-pnictide superconductors exhibit Néel and stripe magnetic order, respectively. However, FeSe, the structurally simplest iron-based superconductor, shows nematic order (Ts=90 K), but not magnetic order in the parent phase, and its magnetic ground state is intensely debated. Here we report inelastic neutron-scattering experiments that reveal both stripe and Néel spin fluctuations over a wide energy range at 110 K. On entering the nematic phase, a substantial amount of spectral weight is transferred from the Néel to the stripe spin fluctuations. Moreover, the total fluctuating magnetic moment of FeSe is ∼60% larger than that in the iron pnictide BaFe2As2. Our results suggest that FeSe is a novel S=1 nematic quantum-disordered paramagnet interpolating between the Néel and stripe magnetic instabilities. PMID:27431986
Magnetic ground state of FeSe.
Wang, Qisi; Shen, Yao; Pan, Bingying; Zhang, Xiaowen; Ikeuchi, K; Iida, K; Christianson, A D; Walker, H C; Adroja, D T; Abdel-Hafiez, M; Chen, Xiaojia; Chareev, D A; Vasiliev, A N; Zhao, Jun
2016-07-19
Elucidating the nature of the magnetism of a high-temperature superconductor is crucial for establishing its pairing mechanism. The parent compounds of the cuprate and iron-pnictide superconductors exhibit Néel and stripe magnetic order, respectively. However, FeSe, the structurally simplest iron-based superconductor, shows nematic order (Ts=90 K), but not magnetic order in the parent phase, and its magnetic ground state is intensely debated. Here we report inelastic neutron-scattering experiments that reveal both stripe and Néel spin fluctuations over a wide energy range at 110 K. On entering the nematic phase, a substantial amount of spectral weight is transferred from the Néel to the stripe spin fluctuations. Moreover, the total fluctuating magnetic moment of FeSe is ∼60% larger than that in the iron pnictide BaFe2As2. Our results suggest that FeSe is a novel S=1 nematic quantum-disordered paramagnet interpolating between the Néel and stripe magnetic instabilities.
Energy level alignment and band bending at organic interfaces
NASA Astrophysics Data System (ADS)
Seki, Kazuhiko; Oji, Hiroshi; Ito, Eisuke; Hayashi, Naoki; Ouchi, Yukio; Ishii, Hisao
1999-12-01
Recent progress in the study of the energy level alignment and band bending at organic interfaces is reviewed, taking the examples mainly from the results of the group of the authors using ultraviolet photoelectron spectroscopy (UPS), metastable atom electron spectroscopy (MAES), and Kelvin probe method (KPM). As for the energy level alignment right at the interface, the formation of an electric dipole layer is observed for most of the organic/metal interfaces, even when no significant chemical interaction is observed. The origin of this dipole layer is examined by accumulating the data of various combinations of organics and metals, and the results indicate combined contribution from (1) charge transfer (CT) between the organic molecule and the metal, and (2) pushback of the electrons spilled out from metal surface, for the case of nonpolar organic molecule physisorbed on metals. Other factors such as chemical interaction and the orientation of polar molecules are also pointed out. As for the band bending, the careful examination of the existence/absence of band bending of purified TPD* molecule deposited on various metals in ultrahigh vacuum (UHV) revealed negligible band bending up to 100 nm thickness, and also the failure of the establishment of Fermi level alignment between organic layer and the metals. The implications of these findings are discussed, in relation to the future prospects of the studies in this field. (*:N,N'- diphenyl-N,N'-(3-methylphenyl)-1,1'-biphenyl-4,4'-diamine).
NiO: correlated band structure of a charge-transfer insulator.
Kunes, J; Anisimov, V I; Skornyakov, S L; Lukoyanov, A V; Vollhardt, D
2007-10-12
The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio band structure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni d and O p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. This brings an important progress in a long-standing problem of solid-state theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly k-dependent orbital character discussed previously in the context of low-energy model theories.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Cho, Joung-min, E-mail: cho.j.ad@m.titech.ac.jp; Akiyama, Yuto; Kakinuma, Tomoyuki
2013-10-15
We have investigated trap density of states (trap DOS) in n-channel organic field-effect transistors based on N,N ’-bis(cyclohexyl)naphthalene diimide (Cy-NDI) and dimethyldicyanoquinonediimine (DMDCNQI). A new method is proposed to extract trap DOS from the Arrhenius plot of the temperature-dependent transconductance. Double exponential trap DOS are observed, in which Cy-NDI has considerable deep states, by contrast, DMDCNQI has substantial tail states. In addition, numerical simulation of the transistor characteristics has been conducted by assuming an exponential trap distribution and the interface approximation. Temperature dependence of transfer characteristics are well reproduced only using several parameters, and the trap DOS obtained from the simulatedmore » characteristics are in good agreement with the assumed trap DOS, indicating that our analysis is self-consistent. Although the experimentally obtained Meyer-Neldel temperature is related to the trap distribution width, the simulation satisfies the Meyer-Neldel rule only very phenomenologically. The simulation also reveals that the subthreshold swing is not always a good indicator of the total trap amount, because it also largely depends on the trap distribution width. Finally, band transport is explored from the simulation having a small number of traps. A crossing point of the transfer curves and negative activation energy above a certain gate voltage are observed in the simulated characteristics, where the critical V{sub G} above which band transport is realized is determined by the sum of the trapped and free charge states below the conduction band edge.« less
Shuttle Ku-band and S-band communications implementations study
NASA Technical Reports Server (NTRS)
Huth, G. K.; Nessibou, T.; Nilsen, P. W.; Simon, M. K.; Weber, C. L.
1979-01-01
The interfaces between the Ku-band system and the TDRSS, between the S-band system and the TDRSS, GSTDN and SGLS networks, and between the S-band payload communication equipment and the other Orbiter avionic equipment were investigated. The principal activities reported are: (1) performance analysis of the payload narrowband bent-pipe through the Ku-band communication system; (2) performance evaluation of the TDRSS user constraints placed on the S-band and Ku-band communication systems; (3) assessment of the shuttle-unique S-band TDRSS ground station false lock susceptibility; (4) development of procedure to make S-band antenna measurements during orbital flight; (5) development of procedure to make RFI measurements during orbital flight to assess the performance degradation to the TDRSS S-band communication link; and (6) analysis of the payload interface integration problem areas.
Ground-state energies and charge radii of medium-mass nuclei in the unitary-model-operator approach
NASA Astrophysics Data System (ADS)
Miyagi, Takayuki; Abe, Takashi; Okamoto, Ryoji; Otsuka, Takaharu
2014-09-01
In nuclear structure theory, one of the most fundamental problems is to understand the nuclear structure based on nuclear forces. This attempt has been enabled due to the progress of the computational power and nuclear many-body approaches. However, it is difficult to apply the first-principle methods to medium-mass region, because calculations demand the huge model space as increasing the number of nucleons. The unitary-model-operator approach (UMOA) is one of the methods which can be applied to medium-mass nuclei. The essential point of the UMOA is to construct the effective Hamiltonian which does not induce the two-particle-two-hole excitations. A many-body problem is reduced to the two-body subsystem problem in an entire many-body system with the two-body effective interaction and one-body potential determined self-consistently. In this presentation, we will report the numerical results of ground-state energies and charge radii of 16O, 40Ca, and 56Ni in the UMOA, and discuss the saturation property by comparing our results with those in the other many-body methods and also experimental data. In nuclear structure theory, one of the most fundamental problems is to understand the nuclear structure based on nuclear forces. This attempt has been enabled due to the progress of the computational power and nuclear many-body approaches. However, it is difficult to apply the first-principle methods to medium-mass region, because calculations demand the huge model space as increasing the number of nucleons. The unitary-model-operator approach (UMOA) is one of the methods which can be applied to medium-mass nuclei. The essential point of the UMOA is to construct the effective Hamiltonian which does not induce the two-particle-two-hole excitations. A many-body problem is reduced to the two-body subsystem problem in an entire many-body system with the two-body effective interaction and one-body potential determined self-consistently. In this presentation, we will report the
Edge effects on band gap energy in bilayer 2H-MoS{sub 2} under uniaxial strain
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dong, Liang; Wang, Jin; Dongare, Avinash M., E-mail: dongare@uconn.edu
2015-06-28
The potential of ultrathin MoS{sub 2} nanostructures for applications in electronic and optoelectronic devices requires a fundamental understanding in their electronic structure as a function of strain. Previous experimental and theoretical studies assume that an identical strain and/or stress state is always maintained in the top and bottom layers of a bilayer MoS{sub 2} film. In this study, a bilayer MoS{sub 2} supercell is constructed differently from the prototypical unit cell in order to investigate the layer-dependent electronic band gap energy in a bilayer MoS{sub 2} film under uniaxial mechanical deformations. The supercell contains an MoS{sub 2} bottom layer andmore » a relatively narrower top layer (nanoribbon with free edges) as a simplified model to simulate the as-grown bilayer MoS{sub 2} flakes with free edges observed experimentally. Our results show that the two layers have different band gap energies under a tensile uniaxial strain, although they remain mutually interacting by van der Waals interactions. The deviation in their band gap energies grows from 0 to 0.42 eV as the uniaxial strain increases from 0% to 6% under both uniaxial strain and stress conditions. The deviation, however, disappears if a compressive uniaxial strain is applied. These results demonstrate that tensile uniaxial strains applied to bilayer MoS{sub 2} films can result in distinct band gap energies in the bilayer structures. Such variations need to be accounted for when analyzing strain effects on electronic properties of bilayer or multilayered 2D materials using experimental methods or in continuum models.« less
Moulisová, Vladimíra; Luer, Larry; Hoseinkhani, Sajjad; Brotosudarmo, Tatas H P; Collins, Aaron M; Lanzani, Guglielmo; Blankenship, Robert E; Cogdell, Richard J
2009-12-02
Energy transfer processes in photosynthetic light harvesting 2 (LH2) complexes isolated from purple bacterium Rhodopseudomonas palustris grown at different light intensities were studied by ground state and transient absorption spectroscopy. The decomposition of ground state absorption spectra shows contributions from B800 and B850 bacteriochlorophyll (BChl) a rings, the latter component splitting into a low energy and a high energy band in samples grown under low light (LL) conditions. A spectral analysis reveals strong inhomogeneity of the B850 excitons in the LL samples that is well reproduced by an exponential-type distribution. Transient spectra show a bleach of both the low energy and high energy bands, together with the respective blue-shifted exciton-to-biexciton transitions. The different spectral evolutions were analyzed by a global fitting procedure. Energy transfer from B800 to B850 occurs in a mono-exponential process and the rate of this process is only slightly reduced in LL compared to high light samples. In LL samples, spectral relaxation of the B850 exciton follows strongly nonexponential kinetics that can be described by a reduction of the bleach of the high energy excitonic component and a red-shift of the low energetic one. We explain these spectral changes by picosecond exciton relaxation caused by a small coupling parameter of the excitonic splitting of the BChl a molecules to the surrounding bath. The splitting of exciton energy into two excitonic bands in LL complex is most probably caused by heterogenous composition of LH2 apoproteins that gives some of the BChls in the B850 ring B820-like site energies, and causes a disorder in LH2 structure.
Ground state of the time-independent Gross Pitaevskii equation
NASA Astrophysics Data System (ADS)
Dion, Claude M.; Cancès, Eric
2007-11-01
We present a suite of programs to determine the ground state of the time-independent Gross-Pitaevskii equation, used in the simulation of Bose-Einstein condensates. The calculation is based on the Optimal Damping Algorithm, ensuring a fast convergence to the true ground state. Versions are given for the one-, two-, and three-dimensional equation, using either a spectral method, well suited for harmonic trapping potentials, or a spatial grid. Program summaryProgram title: GPODA Catalogue identifier: ADZN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5339 No. of bytes in distributed program, including test data, etc.: 19 426 Distribution format: tar.gz Programming language: Fortran 90 Computer: ANY (Compilers under which the program has been tested: Absoft Pro Fortran, The Portland Group Fortran 90/95 compiler, Intel Fortran Compiler) RAM: From <1 MB in 1D to ˜10 MB for a large 3D grid Classification: 2.7, 4.9 External routines: LAPACK, BLAS, DFFTPACK Nature of problem: The order parameter (or wave function) of a Bose-Einstein condensate (BEC) is obtained, in a mean field approximation, by the Gross-Pitaevskii equation (GPE) [F. Dalfovo, S. Giorgini, L.P. Pitaevskii, S. Stringari, Rev. Mod. Phys. 71 (1999) 463]. The GPE is a nonlinear Schrödinger-like equation, including here a confining potential. The stationary state of a BEC is obtained by finding the ground state of the time-independent GPE, i.e., the order parameter that minimizes the energy. In addition to the standard three-dimensional GPE, tight traps can lead to effective two- or even one-dimensional BECs, so the 2D and 1D GPEs are also considered. Solution method: The ground state of the time-independent of the GPE is calculated using the
Ground-state phase diagram of an anisotropic spin-1/2 model on the triangular lattice
NASA Astrophysics Data System (ADS)
Luo, Qiang; Hu, Shijie; Xi, Bin; Zhao, Jize; Wang, Xiaoqun
2017-04-01
Motivated by a recent experiment on the rare-earth material YbMgGaO4 [Y. Li et al., Phys. Rev. Lett. 115, 167203 (2015), 10.1103/PhysRevLett.115.167203], which found that the ground state of YbMgGaO4 is a quantum spin liquid, we study the ground-state phase diagram of an anisotropic spin-1 /2 model that was proposed to describe YbMgGaO4. Using the density matrix renormalization-group method in combination with the exact-diagonalization method, we calculate a variety of physical quantities, including the ground-state energy, the fidelity, the entanglement entropy and spin-spin correlation functions. Our studies show that in the quantum phase diagram, there is a 120∘ phase and two distinct stripe phases. The transitions from the two stripe phases to the 120∘ phase are of the first order. However, the transition between the two stripe phases is not of the first order, which is different from its classical counterpart. Additionally, we find no evidence for a quantum spin liquid in this model. Our results suggest that additional terms may also be important to model the material YbMgGaO4. These findings will stimulate further experimental and theoretical works in understanding the quantum spin-liquid ground state in YbMgGaO4.
Charge Energy Transport in Hopping Systems with Rapidly Decreasing Density of States
NASA Astrophysics Data System (ADS)
Mendels, Dan; Organic Electronics Group Technion Team
2014-03-01
An accurate description of the carrier hopping topology in the energy domain of hopping systems incorporating a rapidly decreasing density of states and the subsequent energetic position of these systems' so called effective conduction band is crucial for rationalizing and quantifying these systems' thermo-electric properties, doping related phenomena and carrier gradient effects such as the emergence of the General Einstein Relation under degenerate conditions. Additionally, as will be shown, the 'mobile' carriers propagating through the system can have excess energies reaching 0.3eV above the system quasi-Fermi energy. Hence, since these mobile carriers are most prone to reach systems interfaces and interact with oppositely charged carriers, their excess energy should be considered in determining the efficiencies of energy dependent processes such as carrier recombination and exciton dissociation. In light of the stated motivations, a comprehensive numerical and analytical study of the topology of hopping in the energetic density of such systems (i.e. the statistics regarding which energy values carriers visit most and in what manner) was implemented and the main statistical features of the hopping process that determine the position in energy of the system's effective conduction band were distilled. The obtained results also help shed light on yet to be elucidated discrepancies between predictions given by the widely employed transport energy concept and Monte Carlo simulations.
Song, Hee-eun; Kirmaier, Christine; Taniguchi, Masahiko; Diers, James R; Bocian, David F; Lindsey, Jonathan S; Holten, Dewey
2008-11-19
Excited-state charge separation in molecular architectures has been widely explored, yet ground-state hole (or electron) transfer, particularly involving equivalent pigments, has been far less studied, and direct quantitation of the rate of transfer often has proved difficult. Prior studies of ground-state hole transfer between equivalent zinc porphyrins using electron paramagnetic resonance techniques give a lower limit of approximately (50 ns)(-1) on the rates. Related transient optical studies of hole transfer between inequivalent sites [zinc porphyrin (Zn) and free base porphyrin (Fb)] give an upper limit of approximately (20 ps)(-1). Thus, a substantial window remains for the unknown rates of ground-state hole transfer between equivalent sites. Herein, the ground-state hole-transfer processes are probed in a series of oxidized porphyrin triads (ZnZnFb) with the focus being on determination of the rates between the nominally equivalent sites (Zn/Zn). The strategy builds upon recent time-resolved optical studies of the photodynamics of dyads wherein a zinc porphyrin is electrochemically oxidized and the attached free base porphyrin is photoexcited. The resulting energy- and hole-transfer processes in the oxidized ZnFb dyads are typically complete within 100 ps of excitation. Such processes are also present in the triads and serve as a starting point for determining the rates of ground-state hole transfer between equivalent sites in the triads. The rate constant of the Zn/Zn hole transfer is found to be (0.8 ns)(-1) for diphenylethyne-linked zinc porphyrins and increases only slightly to (0.6 ns)(-1) when a shorter phenylene linker is utilized. The rate decreases slightly to (1.1 ns)(-1) when steric constraints are introduced in the diarylethyne linker. In general, the rate constants for ground-state Zn/Zn hole transfer in oxidized arrays are a factor of 40 slower than those for Zn/Fb transfer. Collectively, the findings should aid the design of next
NASA Astrophysics Data System (ADS)
Castro-Palacios, Juan Carlos; Rubayo-Soneira, Jesús; Ishii, Keisaku; Yamashita, Koichi
2007-04-01
The intermolecular potentials for the NO(XΠ2)-Kr and NO(AΣ+2)-Kr systems have been calculated using highly accurate ab initio calculations. The spin-restricted coupled cluster method for the ground 1A'2 state [NO(XΠ2)-Kr ] and the multireference singles and doubles configuration interaction method for the excited 2A'2 state [NO(AΣ+2)-Kr], respectively, were used. The potential energy surfaces (PESs) show two linear wells and one that is almost in the perpendicular position. An analytical representation of the PESs has been constructed for the triatomic systems and used to carry out molecular dynamics (MD) simulations of the NO-doped krypton matrix response after excitation of NO. MD results are shown comparatively for three sets of potentials: (1) anisotropic ab initio potentials [NO molecule direction fixed during the dynamics and considered as a point (its center of mass)], (2) isotropic ab initio potentials (isotropic part in a Legendre polynomial expansion of the PESs), and (3) fitted Kr-NO potentials to the spectroscopic data. An important finding of this work is that the anisotropic and isotropic ab initio potentials calculated for the Kr-NO triatomic system are not suitable for describing the dynamics of structural relaxation upon Rydberg excitation of a NO impurity in the crystal. However, the isotropic ab initio potential in the ground state almost overlaps the published experimental potential, being almost independent of the angle asymmetry. This fact is also manifested in the radial distribution function around NO. However, in the case of the excited state the isotropic ab initio potential differs from the fitted potentials, which indicates that the Kr-NO interaction in the matrix is quite different because of the presence of the surrounding Kr atoms acting on the NO molecule. MD simulations for isotropic potentials reasonably reproduce the experimental observables for the femtosecond response and the bubble size but do not match spectroscopic
NASA Astrophysics Data System (ADS)
Yanagisawa, Susumu; Hatada, Shin-No-Suke; Morikawa, Yoshitada
Bathocuproine (BCP) is a promising organic material of a hole blocking layer in organic light-emitting diodes or an electron buffer layer in organic photovoltaic cells. The nature of the unoccupied electronic states is a key characteristic of the material, which play vital roles in the electron transport. To elucidate the electronic properties of the molecular or crystalline BCP, we use the GW approximation for calculation of the fundamental gap, and the long-range corrected density functional theory for the molecular optical absorption. It is found that the band gap of the BCP single crystal is 4.39 eV, and it is in agreement with the recent low-energy inverse photoemission spectroscopy measurement. The polarization energy is estimated to be larger than 1 eV, demonstrating the large polarization effects induced by the electronic clouds surrounding the injected charge. The theoretical optical absorption energy is 3.68 eV, and the exciton binding energy is estimated to be 0.71 eV, implying the large binding in the eletron-hole pair distributed around the small part of the molecular region. This work was supported by the Grants-in-Aid for Young Scientists (B) (No. 26810009), and for Scientific Research on Innovative Areas ``3D Active-Site Science'' (No. 26105011) from Japan Society for the Promotion of Science.
NASA Astrophysics Data System (ADS)
Iwaki, A.; Fujiwara, H.
2012-12-01
Broadband ground motion computations of scenario earthquakes are often based on hybrid methods that are the combinations of deterministic approach in lower frequency band and stochastic approach in higher frequency band. Typical computation methods for low-frequency and high-frequency (LF and HF, respectively) ground motions are the numerical simulations, such as finite-difference and finite-element methods based on three-dimensional velocity structure model, and the stochastic Green's function method, respectively. In such hybrid methods, LF and HF wave fields are generated through two different methods that are completely independent of each other, and are combined at the matching frequency. However, LF and HF wave fields are essentially not independent as long as they are from the same event. In this study, we focus on the relation among acceleration envelopes at different frequency bands, and attempt to synthesize HF ground motion using the information extracted from LF ground motion, aiming to propose a new method for broad-band strong motion prediction. Our study area is Kanto area, Japan. We use the K-NET and KiK-net surface acceleration data and compute RMS envelope at four frequency bands: 0.5-1.0 Hz, 1.0-2.0 Hz, 2.0-4.0 Hz, .0-8.0 Hz, and 8.0-16.0 Hz. Taking the ratio of the envelopes of adjacent bands, we find that the envelope ratios have stable shapes at each site. The empirical envelope-ratio characteristics are combined with low-frequency envelope of the target earthquake to synthesize HF ground motion. We have applied the method to M5-class earthquakes and a M7 target earthquake that occurred in the vicinity of Kanto area, and successfully reproduced the observed HF ground motion of the target earthquake. The method can be applied to a broad band ground motion simulation for a scenario earthquake by combining numerically-computed low-frequency (~1 Hz) ground motion with the empirical envelope ratio characteristics to generate broadband ground motion
Accurate Energy Consumption Modeling of IEEE 802.15.4e TSCH Using Dual-BandOpenMote Hardware.
Daneels, Glenn; Municio, Esteban; Van de Velde, Bruno; Ergeerts, Glenn; Weyn, Maarten; Latré, Steven; Famaey, Jeroen
2018-02-02
The Time-Slotted Channel Hopping (TSCH) mode of the IEEE 802.15.4e amendment aims to improve reliability and energy efficiency in industrial and other challenging Internet-of-Things (IoT) environments. This paper presents an accurate and up-to-date energy consumption model for devices using this IEEE 802.15.4e TSCH mode. The model identifies all network-related CPU and radio state changes, thus providing a precise representation of the device behavior and an accurate prediction of its energy consumption. Moreover, energy measurements were performed with a dual-band OpenMote device, running the OpenWSN firmware. This allows the model to be used for devices using 2.4 GHz, as well as 868 MHz. Using these measurements, several network simulations were conducted to observe the TSCH energy consumption effects in end-to-end communication for both frequency bands. Experimental verification of the model shows that it accurately models the consumption for all possible packet sizes and that the calculated consumption on average differs less than 3% from the measured consumption. This deviation includes measurement inaccuracies and the variations of the guard time. As such, the proposed model is very suitable for accurate energy consumption modeling of TSCH networks.
Accurate Energy Consumption Modeling of IEEE 802.15.4e TSCH Using Dual-BandOpenMote Hardware
Municio, Esteban; Van de Velde, Bruno; Latré, Steven
2018-01-01
The Time-Slotted Channel Hopping (TSCH) mode of the IEEE 802.15.4e amendment aims to improve reliability and energy efficiency in industrial and other challenging Internet-of-Things (IoT) environments. This paper presents an accurate and up-to-date energy consumption model for devices using this IEEE 802.15.4e TSCH mode. The model identifies all network-related CPU and radio state changes, thus providing a precise representation of the device behavior and an accurate prediction of its energy consumption. Moreover, energy measurements were performed with a dual-band OpenMote device, running the OpenWSN firmware. This allows the model to be used for devices using 2.4 GHz, as well as 868 MHz. Using these measurements, several network simulations were conducted to observe the TSCH energy consumption effects in end-to-end communication for both frequency bands. Experimental verification of the model shows that it accurately models the consumption for all possible packet sizes and that the calculated consumption on average differs less than 3% from the measured consumption. This deviation includes measurement inaccuracies and the variations of the guard time. As such, the proposed model is very suitable for accurate energy consumption modeling of TSCH networks. PMID:29393900
ACTS Ka-band Propagation Research in a Spatially Diversified Network with Two USAT Ground Stations
NASA Technical Reports Server (NTRS)
Kalu, Alex; Acousta, R.; Durand, S.; Emrich, Carol; Ventre, G.; Wilson, W.
1999-01-01
Congestion in the radio spectrum below 18 GHz is stimulating greater interest in the Ka (20/30 GHz) frequency band. Transmission at these shorter wavelengths is greatly influenced by rain resulting in signal attenuation and decreased link availability. The size and projected cost of Ultra Small Aperture Terminals (USATS) make site diversity methodology attractive for rain fade compensation. Separation distances between terminals must be small to be of interest commercially. This study measures diversity gain at a separation distance <5 km and investigates utilization of S-band weather radar reflectivity in predicting diversity gain. Two USAT ground stations, separated by 2.43 km for spatial diversity, received a continuous Ka-band tone sent from NASA Glenn Research Center via the Advanced Communications Technology Satellite (ACTS) steerable antenna beam. Received signal power and rainfall were measured, and Weather Surveillance Radar-1998 Doppler (WSR-88D) data were obtained as a measure of precipitation along the USAT-to-ACTS slant path. Signal attenuation was compared for the two sites, and diversity gain was calculated for fades measured on eleven days. Correlation of WSR-88D S-band reflectivity with measured Ka-band attenuation consisted of locating radar volume elements along each slant path, converting reflectivity to Ka-band attenuation with rain rate calculation as an intermediate step. Specific attenuation for each associated path segment was summed, resulting in total attenuation along the slant path. Derived Ka-band attenuation did not correlate closely with empirical data (r = 0.239), but a measured signal fade could be matched with an increase in radar reflectivity in all fade events. Applying a low pass filter to radar reflectivity prior to deriving Ka-band attenuation improved the correlation between measured and derived signal attenuation (r = 0.733). Results indicate that site diversity at small separation distances is a viable means of rain fade
The low-energy, charge-transfer excited states of 4-amino-4-prime-nitrodiphenyl sulfide
NASA Technical Reports Server (NTRS)
O'Connor, Donald B.; Scott, Gary W.; Tran, Kim; Coulter, Daniel R.; Miskowski, Vincent M.; Stiegman, Albert E.; Wnek, Gary E.
1992-01-01
Absorption and emission spectra of 4-amino-4-prime-nitrodiphenyl sulfide in polar and nonpolar solvents were used to characterize and assign the low-energy excited states of the molecule. Fluorescence-excitation anisotropy spectra and fluorescence quantum yields were also used to characterize the photophysics of these states. The lowest-energy fluorescent singlet state was determined to be an intramolecular charge transfer (ICT) state involving transfer of a full electron charge from the amino to the nitro group yielding a dipole moment of about 50 D. A low-energy, intense absorption band is assigned as a transition to a different ICT state involving a partial electron charge transfer from sulfur to the nitro group.
Branch-point energies and the band-structure lineup at Schottky contacts and heterostrucures
NASA Astrophysics Data System (ADS)
Mönch, Winfried
2011-06-01
Empirical branch-point energies of Si, the group-III nitrides AlN, GaN, and InN, and the group-II and group-III oxides MgO, ZnO, Al2O3 and In2O3 are determined from experimental valance-band offsets of their heterostructures. For Si, GaN, and MgO, these values agree with the branch-point energies obtained from the barrier heights of their Schottky contacts. The empirical branch-point energies of Si and the group-III nitrides are in very good agreement with results of previously published calculations using quite different approaches such as the empirical tight-binding approximation and modern electronic-structure theory. In contrast, the empirical branch-point energies of the group-II and group-III oxides do not confirm the respective theoretical results. As at Schottky contacts, the band-structure lineup at heterostructures is also made up of a zero-charge-transfer term and an intrinsic electric-dipole contribution. Hence, valence-band offsets are not equal to the difference of the branch-point energies of the two semiconductors forming the heterostructure. The electric-dipole term may be described by the electronegativity difference of the two solids in contact. A detailed analysis of experimental Si Schottky barrier heights and heterostructure valence-band offsets explains and proves these conclusions.
Magnetostriction-driven ground-state stabilization in 2H perovskites
Porter, D. G.; Senn, M. S.; Khalyavin, D. D.; ...
2016-10-04
In this paper, the magnetic ground state of Sr 3ARuO 6, with A =(Li,Na), is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchangemore » interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. Finally, the symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca 3ARuO 6, with A = (Li,Na), and Ca 3LiOsO 6 whose magnetic ground states are still not completely understood.« less
First analysis of the 2ν1 + 3ν3 band of NO2 at 7192.159 cm-1
NASA Astrophysics Data System (ADS)
Raghunandan, R.; Perrin, A.; Ruth, A. A.; Orphal, J.
2014-03-01
The first investigation of the very weak 2ν1 + 3ν3 absorption band of nitrogen dioxide, 14N16O2, located at 7192.1587(1) cm-1 was performed using Fourier-transform incoherent broadband cavity-enhanced absorption spectroscopy (FT-IBBCEAS) in the 7080-7210 cm-1 spectral range. The assigned 2ν1 + 3ν3 lines involve energy levels of the (2 0 3) vibrational state with rotational quantum numbers up to Ka = 7 and N = 47. Furthermore, due to local resonances involving energy levels from the (2,2,2)⇔(2,0,3) and (5,1,0)⇔(2,0,3) states, several transitions were also observed for the 2ν1 + 2ν2 + 2ν3 and 5ν1 + ν3 dark bands, respectively. The energy levels were satisfactorily reproduced within their experimental uncertainty using a theoretical model which takes explicitly into account the Coriolis interactions between the levels of the (2, 0, 3) vibrational state and those of (2, 2, 2) and of (5, 1, 0). As a consequence, precise vibrational energies, rotational, and coupling constants were achieved for the triad {(5, 0, 1), (2, 2, 2), (2, 0, 3)} of interacting states of 14N16O2. This theoretical model also accounts for the electron spin-rotation resonances within the (2, 0, 3), (2, 2, 2) and (5, 1, 0) vibrational states. However, owing to the limited experimental resolution (˜0.075 cm-1), it was not possible to observe the spin-rotation doublet structure. As a consequence, the spin-rotation constants in the {(2, 2, 2), (2, 0, 3), (5, 1, 0)} excited states were maintained fixed to their ground state values in this study. Using these parameters a comprehensive list of line positions and line intensities was generated for the 2ν1 + 3ν3 band of NO2.
NASA Astrophysics Data System (ADS)
Goudreau, E. S.; Tokaryk, Dennis W.; Ross, Stephen Cary; Billinghurst, Brant E.
2016-06-01
Despite being an important prototype molecule for intramolecular proton tunnelling, the far-IR spectrum of the internally hydrogen-bonded species malonaldehyde (C_3O_2H_4) is not yet well understood. In the talk I gave at the ISMS meeting in 2015 I discussed the high-resolution spectra we obtained at the Canadian Light Source synchrotron in Saskatoon, Saskatchewan. These spectra include a number of fundamental vibrational bands in the 100-2000 cm-1 region. In our efforts to analyze these bands we have noticed that our ground state combination differences show a large drift (up to an order of magnitude larger than our experimental error) away from those calculated using constants established by Baba et al., particularly in regions of high J (above 30) and low Ka (below 5). An examination of the previous microwave and far-IR studies reveals that this region of J-Ka space was not represented in the lines that Baba et al. used to generate the values for their fitting parameters. By including our own measurements in the fitting, we were able to improve the characterization of the ground state so that it is now consistent with all of the existing data. This characterization now covers a much larger range of J-Ka space and has enabled us to make significant progress in analyzing our far-IR synchrotron spectra. These include an excited vibrational state at 241 cm-1 as well as several states split by the tunnelling effect at higher wavenumber. T. Baba, T. Tanaka, I. Morino, K. M. T. Yamada, K. Tanaka. Detection of the tunneling-rotation transitions of malonaldehyde in the submillimeter-wave region. J. Chem. Phys., 110. 4131-4133 (1999) P. Turner, S. L. Baughcum, S. L. Coy, Z. Smith. Microwave Spectroscopic Study of Malonaldehyde. 4. Vibration-Rotation Interaction in Parent Species. J. Am. Chem. Soc., 106. 2265-2267 (1984) D. W. Firth, K. Beyer, M. A. Dvorak, S. W. Reeve, A. Grushow, K. R. Leopold. Tunable far-infrared spectroscopy of malonaldehyde. J. Chem. Phys., 94. 1812
Coherent Control of Ground State NaK Molecules
NASA Astrophysics Data System (ADS)
Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin
2016-05-01
Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE
Experimental Insights into Ground-State Selection of Quantum XY Pyrochlores
NASA Astrophysics Data System (ADS)
Hallas, Alannah M.; Gaudet, Jonathan; Gaulin, Bruce D.
2018-03-01
Extensive experimental investigations of the magnetic structures and excitations in the XY pyrochlores have been carried out over the past decade. Three families of XY pyrochlores have emerged: Yb2B2O7, Er2B2O7, and, most recently, [Formula: see text]Co2F7. In each case, the magnetic cation (either Yb, Er, or Co) exhibits XY anisotropy within the local pyrochlore coordinates, a consequence of crystal field effects. Materials in these families display rich phase behavior and are candidates for exotic ground states, such as quantum spin ice, and exotic ground-state selection via order-by-disorder mechanisms. In this review, we present an experimental summary of the ground-state properties of the XY pyrochlores, including evidence that they are strongly influenced by phase competition. We empirically demonstrate the signatures for phase competition in a frustrated magnet: multiple heat capacity anomalies, suppressed TN or TC, sample- and pressure-dependent ground states, and unconventional spin dynamics.
A first-principles study of the electrically tunable band gap in few-layer penta-graphene.
Wang, Jinjin; Wang, Zhanyu; Zhang, R J; Zheng, Y X; Chen, L Y; Wang, S Y; Tsoo, Chia-Chin; Huang, Hung-Ji; Su, Wan-Sheng
2018-06-25
The structural and electronic properties of bilayer (AA- and AB-stacked) and tri-layer (AAA-, ABA- and AAB-stacked) penta-graphene (PG) have been investigated in the framework of density functional theory. The present results demonstrate that the ground state energy in AB stacking is lower than that in AA stacking, whereas ABA stacking is found to be the most energetically favorable, followed by AAB and AAA stackings. All considered model configurations are found to be semiconducting, independent of the stacking sequence. In the presence of a perpendicular electric field, their band gaps can be significantly reduced and completely closed at a specific critical electric field strength, demonstrating a Stark effect. These findings show that few-layer PG will have tremendous opportunities to be applied in nanoscale electronic and optoelectronic devices owing to its tunable band gap.
Charge transfer to ground-state ions produces free electrons
You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K
2017-01-01
Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne–Kr mixed clusters. PMID:28134238
Atomistic potentials based energy flux integral criterion for dynamic adiabatic shear banding
NASA Astrophysics Data System (ADS)
Xu, Yun; Chen, Jun
2015-02-01
The energy flux integral criterion based on atomistic potentials within the framework of hyperelasticity-plasticity is proposed for dynamic adiabatic shear banding (ASB). System Helmholtz energy decomposition reveals that the dynamic influence on the integral path dependence is originated from the volumetric strain energy and partial deviatoric strain energy, and the plastic influence only from the rest part of deviatoric strain energy. The concept of critical shear banding energy is suggested for describing the initiation of ASB, which consists of the dynamic recrystallization (DRX) threshold energy and the thermal softening energy. The criterion directly relates energy flux to the basic physical processes that induce shear instability such as dislocation nucleations and multiplications, without introducing ad-hoc parameters in empirical constitutive models. It reduces to the classical path independent J-integral for quasi-static loading and elastic solids. The atomistic-to-continuum multiscale coupling method is used to simulate the initiation of ASB. Atomic configurations indicate that DRX induced microstructural softening may be essential to the dynamic shear localization and hence the initiation of ASB.
Knauf, Philip A; Law, Foon-Yee; Leung, Tze-Wah Vivian; Atherton, Stephen J
2004-09-28
Previous fluorescence resonance energy transfer (FRET) measurements, using BIDS (4-benzamido-4'-isothiocyanostilbene-2,2'-disulfonate) as a label for the disulfonic stilbene site and FM (fluorescein-5-maleimide) as a label for the cytoplasmic SH groups on band 3 (AE1), combined with data showing that the cytoplasmic SH groups lie about 40 A from the cytoplasmic surface of the lipid bilayer, would place the BIDS sites very near the membrane's inner surface, a location that seems to be inconsistent with current models of AE1 structure and mechanism. We reinvestigated the BIDS-FM distance, using laser single photon counting techniques as well as steady-state fluorescence of AE1, in its native membrane environment. Both techniques agree that there is very little energy transfer from BIDS to FM. The mean energy transfer (E), based on three-exponential fits to the fluorescence decay data, is 2.5 +/- 0.7% (SEM, N = 12). Steady-state fluorescence measurements also indicate <3% energy transfer from BIDS to FM. These data indicate that the BIDS sites are probably over 63 A from the cytoplasmic SH groups, placing them near the middle or the external half of the lipid bilayer. This relocation of the BIDS sites fits with other evidence that the disulfonic stilbene sites are located farther toward the external membrane surface than Glu-681, a residue near the inner membrane surface whose modification affects the pH dependence and anion selectivity of band 3. The involvement of two relatively distant parts of the AE1 protein in transport function suggests that the transport mechanism requires coordinated large-scale conformational changes in the band 3 protein.
NASA Astrophysics Data System (ADS)
Ueyama, Hiroya; Maeno, Tsuyoshi; Hirata, Akimasa; Wang, Jianqing; Fujiwara, Osamu
Electromagnetic disturbances for vehicle-mounted radios are well known to be caused mainly by conduction noise currents flowing out wire harnesses from printed circuit boards (PCBs) having a common ground layer with slits. In this study, in order to investigate how ground-layer slits affect the above conduction noise currents, we paid FM band induced voltages or crosstalks on the trace connected to the wire harnesss, and simulated with the FDTD method the crosstalk levels between two traces perpendicularly fabricated on three kinds of simple PCBs with different ground-layer slits, which were compared with measurement in the frequency range from 10 MHz to 1 GHz. As a result, we could confirm that the FDTD calculation approximately agrees with the measured results, and also that the crosstalk levels do not always increase with the slit number, which can be reduced by the slit layout.
Compact localized states and flat-band generators in one dimension
NASA Astrophysics Data System (ADS)
Maimaiti, Wulayimu; Andreanov, Alexei; Park, Hee Chul; Gendelman, Oleg; Flach, Sergej
2017-03-01
Flat bands (FB) are strictly dispersionless bands in the Bloch spectrum of a periodic lattice Hamiltonian, recently observed in a variety of photonic and dissipative condensate networks. FB Hamiltonians are fine-tuned networks, still lacking a comprehensive generating principle. We introduce a FB generator based on local network properties. We classify FB networks through the properties of compact localized states (CLS) which are exact FB eigenstates and occupy U unit cells. We obtain the complete two-parameter FB family of two-band d =1 networks with nearest unit cell interaction and U =2 . We discover a novel high symmetry sawtooth chain with identical hoppings in a transverse dc field, easily accessible in experiments. Our results pave the way towards a complete description of FBs in networks with more bands and in higher dimensions.
Hot Band Analysis and Kinetics Measurements for Ethynyl Radical, C_2H, in the 1.49 μm Region
NASA Astrophysics Data System (ADS)
Le, Anh T.; Hall, Gregory; Sears, Trevor
2017-06-01
Ethynyl, C_2H, is an important intermediate in combustion processes and has been widely observed in interstellar space. Spectroscopically, it is of particular interest because it possesses three low-lying electronic surfaces: a ground ^2Σ^+state, and a low-lying ^2Π excited electronic state, which splits due to the Renner-Teller effect. Vibronic coupling among these states leads to a complicated, mixed-character, energy level structure. We have previously reported work on three bands originating from the ˜{X}(0,0,0) ^2Σ ground state to excited vibronic states: two ^2Σ - ^2 Σ transitions at 6696 and 7088 \\wn and a ^2Π - ^2Σ transition at 7108 \\wn. In this work, the radicals were formed in a hot, non-thermal, population distribution by u.v. pulsed laser photolysis of a precursor. Kinetic measurements of the time-evolution of the ground state populations following collisional relaxation and reactive loss were also made, using some of the stronger rotational lines observed. Time-dependent signals in mixtures containing a variable concentration of precursor in argon suggested that vibronically hot C_2H radicals were less reactive than the relaxed, thermalized, radical. Two additional hot bands originating in states ˜{X}(0,1^1,0) ^2Π and ˜{X}(0,2^0,0) ^2Σ, have now been identified in the same spectral region. In a new series of experiments, we have measured the kinetics of formation and decay of representative levels involving all the assigned transitions, i.e. originating in ˜{X}(0,v_2,0), with v_2 =0 ,1, and 2, in various concentrations of mixtures of precursor, inert gas and hydrogen. The new spectra also show greatly improved signal-to-noise ratio in comparison to our previous work, due to the use of a transient FM detection scheme, and additional spectral assignments seem likely. Both kinetics and spectroscopic results will be described in the talk. Acknowledgments: Work at Brookhaven National Laboratory was carried out under Contract No. DE-SC0012704
An analysis of the à 2Π-X˜ 2Σ+ band system of isotopically substituted calcium isocyanide CaNC
NASA Astrophysics Data System (ADS)
Scurlock, C. T.; Fletcher, D. A.; Steimle, T. C.
1994-11-01
The strong visible band systems of a supersonic molecular beam sample of isotopically substituted CaNC (13C and 15N individually) have been recorded at high resolution by laser-induced fluorescence spectroscopy. The spectra have the general appearance of the expected à 2Π-X˜ 2Σ+ band systems, but the energy levels of both the ‖Ω‖=1/2 and 3/2 excited substates have localized perturbations. Spectroscopic parameters for the X˜ 2Σ+ state of the isotopomers were extracted from a least-squares fit to the appropriate combinations differences of the observed transitions frequencies. Excited state effective parameters were extracted by directly fitting the unperturbed portions of the optical spectra. The rs-structure bond lengths for the ground electronic state were determined to be Ca-N=2.2065(58) Å and N-C=1.1186(58) Å. The permanent electric dipole moments for the Ca15NC isotopomer were determined to be 5.93(8) and 6.69(9) D for the à 2Π and X˜ 2Σ+ states, respectively.
Ground states of baryoleptonic Q-balls in supersymmetric models
DOE Office of Scientific and Technical Information (OSTI.GOV)
Shoemaker, Ian M.; Kusenko, Alexander
2008-10-01
In supersymmetric generalizations of the standard model, all stable Q-balls are associated with some flat directions. We show that, if the flat direction has both the baryon number and the lepton number, the scalar field inside the Q-ball can deviate slightly from the flat direction in the ground state. We identify the true ground states of such nontopological solitons, including the electrically neutral and electrically charged Q-balls.
Theory of ground state factorization in quantum cooperative systems.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2008-05-16
We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.
Bang, Junhyeok; Meng, Sheng; Sun, Yi-Yang; West, Damien; Wang, Zhiguo; Gao, Fei; Zhang, S. B.
2013-01-01
Understanding and controlling of excited carrier dynamics is of fundamental and practical importance, particularly in photochemistry and solar energy applications. However, theory of energy relaxation of excited carriers is still in its early stage. Here, using ab initio molecular dynamics (MD) coupled with time-dependent density functional theory, we show a coverage-dependent energy transfer of photoexcited carriers in hydrogenated graphene, giving rise to distinctively different ion dynamics. Graphene with sparsely populated H is difficult to dissociate due to inefficient transfer of the excitation energy into kinetic energy of the H. In contrast, H can easily desorb from fully hydrogenated graphane. The key is to bring down the H antibonding state to the conduction band minimum as the band gap increases. These results can be contrasted to those of standard ground-state MD that predict H in the sparse case should be much less stable than that in fully hydrogenated graphane. Our findings thus signify the importance of carrying out explicit electronic dynamics in excited-state simulations. PMID:23277576
NASA Astrophysics Data System (ADS)
Yang, Yanqiang; Zhu, Gangbei; Yan, Lin; Liu, Xiaosong; Yang's Ultrafast Spectroscopy Group Team
2017-06-01
Intramolecular vibrational energy redistribution (IVR) is important process in thermal decomposition, shock chemistry and photochemistry. Anti-Stokes Raman scattering is sensitive to the vibrational population in excited states because only vibrational excited states are responsible to the anti-Stokes Raman scattering, does not vibrational ground states. In this report, steady-state anti-Stokes Raman spectroscopy and broad band ultrafast coherent anti-Stokes Raman scattering (CARS) are performed. The steady-state anti-Stokes Raman spectroscopy shows temperature dependent of vibrational energy redistribution in vibrational excited-state molecule, and reveal that, in liquid nitrobenzene, with temperature increasing, vibrational energy is mainly redistributed in NO2 symmetric stretching mode, and phenyl ring stretching mode of νCC. For liquid nitromethane, it is found that, with temperature increasing, vibrational energy concentrate in CN stretching mode and methyl umbrella vibrational mode. In the broad band ultrafast CARS experiment, multiple vibrational modes are coherently excited to vibrational excited states, and the time-frequency resolved CARS spectra show the coincident IVR processes. This work is supported by the National Natural Science Foundation of China (Grant Numbers 21673211 and 11372053), and the Science Challenging Program (Grant Number JCKY2016212A501).
Vibronic bands in the HOMO-LUMO excitation of linear polyyne molecules
NASA Astrophysics Data System (ADS)
Wakabayashi, Tomonari; Wada, Yoriko; Iwahara, Naoya; Sato, Tohru
2013-04-01
Hydrogen-capped linear carbon chain molecules, namely polyynes H(C≡C)nH (n>=2), give rise to three excited states in the HOMO-LUMO excitation. Electric dipole transition from the ground state is fully allowed to one of the three excited states, while forbidden for the other two low-lying excited states. In addition to the strong absorption bands in the UV for the allowed transition, the molecules exhibit weak absorption and emission bands in the near UV and visible wavelength regions. The weak features are the vibronic bands in the forbidden transition. In this article, symmetry considerations are presented for the optical transitions in the centrosymmetric linear polyyne molecule. The argument includes Herzberg-Teller expansion for the state mixing induced by nuclear displacements along the normal coordinate of the molecule, intensity borrowing from fully allowed transitions, and inducing vibrational modes excited in the vibronic transition. The vibronic coupling considered here includes off-diagonal matrix elements for second derivatives along the normal coordinate. The vibronic selection rule for the forbidden transition is derived and associated with the transition moment with respect to the molecular axis. Experimental approaches are proposed for the assignment of the observed vibronic bands.
NASA Astrophysics Data System (ADS)
Soda, Kazuo; Kobayashi, Daichi; Mizui, Tatsuya; Kato, Masahiko; Shirako, Yuichi; Niwa, Ken; Hasegawa, Masashi; Akaogi, Masaki; Kojitani, Hiroshi; Ikenaga, Eiji; Muro, Takayuki
2018-04-01
The valence-band electronic structures of high-pressure-phase PdF2-type (HP-PdF2-type) platinum-group metal dioxides MO2 (M = Ru, Rh, Ir, and Pt) were studied by synchrotron radiation photoelectron spectroscopy and first-principles calculations. The obtained photoelectron spectra for HP-PdF2-type RuO2, RhO2, and IrO2 agree well with the calculated valence-band densities of states (DOSs) for these compounds, indicating their metallic properties, whereas the DOS of HP-PdF2-type PtO2 (calculated in the presence and absence of spin-orbit interactions) predicts that this material may be metallic or semimetallic, which is inconsistent with the electric conductivity reported to date and the charging effect observed in current photoelectron measurements. Compared with the calculated results, the valence-band spectrum of PtO2 appears to have shifted toward the high-binding-energy side and reveals a gradual intensity decrease toward the Fermi energy EF, implying a semiconductor-like electronic structure. Spin-dependent calculations predict a ferromagnetic ground state with a magnetization of 0.475 μB per formula unit for HP-PdF2-type RhO2.
NASA Astrophysics Data System (ADS)
Augustyns, V.; van Stiphout, K.; Joly, V.; Lima, T. A. L.; Lippertz, G.; Trekels, M.; Menéndez, E.; Kremer, F.; Wahl, U.; Costa, A. R. G.; Correia, J. G.; Banerjee, D.; Gunnlaugsson, H. P.; von Bardeleben, J.; Vickridge, I.; Van Bael, M. J.; Hadermann, J.; Araújo, J. P.; Temst, K.; Vantomme, A.; Pereira, L. M. C.
2017-11-01
γ -Fe and related alloys are model systems of the coupling between structure and magnetism in solids. Since different electronic states (with different volumes and magnetic ordering states) are closely spaced in energy, small perturbations can alter which one is the actual ground state. Here, we demonstrate that the ferromagnetic state of γ -Fe nanoparticles is associated with a tetragonal distortion of the fcc structure. Combining a wide range of complementary experimental techniques, including low-temperature Mössbauer spectroscopy, advanced transmission electron microscopy, and synchrotron radiation techniques, we unambiguously identify the tetragonally distorted ferromagnetic ground state, with lattice parameters a =3.76 (2 )Å and c =3.50 (2 )Å , and a magnetic moment of 2.45(5) μB per Fe atom. Our findings indicate that the ferromagnetic order in nanostructured γ -Fe is generally associated with a tetragonal distortion. This observation motivates a theoretical reassessment of the electronic structure of γ -Fe taking tetragonal distortion into account.
High-Performance Solid-State W-Band Power Amplifiers
NASA Technical Reports Server (NTRS)
Gaier, Todd; Samoska, Lorene; Wells, Mary; Ferber, Robert; Pearson, John; Campbell, April; Peralta, Alejandro; Swift, Gerald; Yocum, Paul; Chung, Yun
2003-01-01
The figure shows one of four solid-state power amplifiers, each capable of generating an output power greater than or equal to 240 mW over one of four overlapping frequency bands from 71 to 106 GHz. (The bands are 71 to 84, 80 to 92, 88 to 99, and 89 to 106 GHz.) The amplifiers are designed for optimum performance at a temperature of 130 K. These amplifiers were developed specifically for incorporation into frequency-multiplier chains in local oscillators in a low-noise, far-infrared receiving instrument to be launched into outer space to make astrophysical observations. The designs of these amplifiers may also be of interest to designers and manufacturers of terrestrial W-band communication and radar systems. Each amplifier includes a set of six high-electron-mobility transistor (HEMT) GaAs monolithic microwave integrated-circuit (MMIC) chips, microstrip cavities, and other components packaged in a housing made from A-40 silicon-aluminum alloy. This alloy was chosen because, for the original intended spacecraft application, it offers an acceptable compromise among the partially competing requirements for high thermal conductivity, low mass, and low thermal expansion. Problems that were solved in designing the amplifiers included designing connectors and packages to fit the available space; designing microstrip signal-power splitters and combiners; matching of impedances across the frequency bands; matching of the electrical characteristics of those chips installed in parallel power-combining arms; control and levelling of output power across the bands; and designing the MMICs, microstrips, and microstrip cavities to suppress tendencies toward oscillation in several modes, both inside and outside the desired frequency bands.
Determination of the Solar Energy Microclimate of the United States Using Satellite Data
NASA Technical Reports Server (NTRS)
Vonderharr, T. H.; Ellis, J. S.
1978-01-01
The determination of total solar energy reaching the ground over the United States using measurements from meteorological satellites as the basic data set is examined. The methods of satellite data processing are described. Uncertainty analysis and comparison of results with well calibrated surface pyranometers are used to estimate the probable error in the satellite-based determination of ground insolation. It is 10 to 15 percent for daily information, and about 5 percent for monthly values. However, the natural space and time variability of insolation is much greater than the uncertainty in the method. The most important aspect of the satellite-based technique is the ability to determine the solar energy reaching the ground over small areas where no other measurements are available. Thus, it complements the widely spaced solar radiation measurement network of ground stations.
Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.
Sims, James S
2017-12-28
In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.
The electrical behavior of GaAs-insulator interfaces - A discrete energy interface state model
NASA Technical Reports Server (NTRS)
Kazior, T. E.; Lagowski, J.; Gatos, H. C.
1983-01-01
The relationship between the electrical behavior of GaAs Metal Insulator Semiconductor (MIS) structures and the high density discrete energy interface states (0.7 and 0.9 eV below the conduction band) was investigated utilizing photo- and thermal emission from the interface states in conjunction with capacitance measurements. It was found that all essential features of the anomalous behavior of GaAs MIS structures, such as the frequency dispersion and the C-V hysteresis, can be explained on the basis of nonequilibrium charging and discharging of the high density discrete energy interface states.
NASA Astrophysics Data System (ADS)
Dawadi, Mahesh B.; Perry, David S.; Twagirayezu, Sylvestre; Billinghurst, Brant E.
2014-06-01
The high-resolution rotationally resolved Fourier Transform Far-infrared spectrum of the NO2 in plane-rock band (440-510 cm-1) of nitromethane (CH3NO2) has been recorded using the Far-Infrared Beamline at the Canadian Light Source, with a resolution of 0.00096 cm-1. More than 1500 transitions lines have been assigned for ' = 0; {_a}' {≤ 7}; ' {≤ 50}; using an automated ground state combination difference program together with the traditional Loomis Wood approach. Transitions involving ' = 0; {_a}' {≤7}; ' {≤ 20}; in the upper vibrational state are fit using the six-fold torsion-rotation program developed by Ilyushin et.al. The torsion-rotation energy pattern in the lowest torsional state ( ' = 0) of the upper vibrational state is similar to that of the vibrational ground state. C. F. Neese., An Interactive Loomis-Wood Package, V2.0, {56th},OSU Interanational Symposium on Molecular Spectroscopy (2001). V. V. Ilyushin, Z. Kisiel, L. Pszczolkowski, H. Mader, and J. T. Hougen, M. Mol. Spectrosc., 259, 26, (2010).
NASA Astrophysics Data System (ADS)
Koukounas, Constantine; Kardahakis, Stavros; Mavridis, Aristides
2004-06-01
The electronic structure of the ground and low-lying states of the diatomic fluorides TiF, VF, CrF, and MnF was examined by multireference and coupled cluster methods in conjunction with extended basis sets. For a total of 34 states we report binding energies, spectroscopic constants, dipole moments, separation energies, and charge distributions. In addition, for all states we have constructed full potential curves. The suggested ground state binding energies of TiF(X 4Φ), VF(X 5Π), CrF(X 6Σ+), and MnF(X 7Σ+) are 135, 130, 110, and 108 kcal/mol, respectively, with first excited states A 4Σ-, A 5Δ, A 6Π, and a 5Σ+ about 2, 3, 23, and 19 kcal/mol higher. In essence all our numerical findings are in harmony with experimental results. For all molecules and states studied it is clear that the in situ metal atom (M) shows highly ionic character, therefore the binding is described realistically by M+F-.
Koukounas, Constantine; Kardahakis, Stavros; Mavridis, Aristides
2004-06-22
The electronic structure of the ground and low-lying states of the diatomic fluorides TiF, VF, CrF, and MnF was examined by multireference and coupled cluster methods in conjunction with extended basis sets. For a total of 34 states we report binding energies, spectroscopic constants, dipole moments, separation energies, and charge distributions. In addition, for all states we have constructed full potential curves. The suggested ground state binding energies of TiF(X (4)Phi), VF(X (5)Pi), CrF(X (6)Sigma(+)), and MnF(X (7)Sigma(+)) are 135, 130, 110, and 108 kcal/mol, respectively, with first excited states A (4)Sigma(-), A (5)Delta, A (6)Pi, and a (5)Sigma(+) about 2, 3, 23, and 19 kcal/mol higher. In essence all our numerical findings are in harmony with experimental results. For all molecules and states studied it is clear that the in situ metal atom (M) shows highly ionic character, therefore the binding is described realistically by M(+)F(-). (c) 2004 American Institute of Physics.
Energy diffusion controlled reaction rate of reacting particle driven by broad-band noise
NASA Astrophysics Data System (ADS)
Deng, M. L.; Zhu, W. Q.
2007-10-01
The energy diffusion controlled reaction rate of a reacting particle with linear weak damping and broad-band noise excitation is studied by using the stochastic averaging method. First, the stochastic averaging method for strongly nonlinear oscillators under broad-band noise excitation using generalized harmonic functions is briefly introduced. Then, the reaction rate of the classical Kramers' reacting model with linear weak damping and broad-band noise excitation is investigated by using the stochastic averaging method. The averaged Itô stochastic differential equation describing the energy diffusion and the Pontryagin equation governing the mean first-passage time (MFPT) are established. The energy diffusion controlled reaction rate is obtained as the inverse of the MFPT by solving the Pontryagin equation. The results of two special cases of broad-band noises, i.e. the harmonic noise and the exponentially corrected noise, are discussed in details. It is demonstrated that the general expression of reaction rate derived by the authors can be reduced to the classical ones via linear approximation and high potential barrier approximation. The good agreement with the results of the Monte Carlo simulation verifies that the reaction rate can be well predicted using the stochastic averaging method.
Fourier transform spectroscopy of the CO-stretching band of O-18 methanol
NASA Astrophysics Data System (ADS)
Lees, R. M.; Murphy, Reba-Jean; Moruzzi, Giovanni; Predoi-Cross, Adriana; Xu, Li-Hong; Appadoo, D. R. T.; Billinghurst, B.; Goulding, R. R. J.; Zhao, Saibei
2009-07-01
The high-resolution Fourier transform spectrum of the ν8 CO-stretching band of CH 318OH between 900 and 1100 cm -1 has been recorded at the Canadian Light Source (CLS) synchrotron facility in Saskatoon, and the majority of the torsion-rotation structure has been analyzed. For the ν t = 0 torsional ground state, subbands have been identified for K values from 0 to 11 for A and E torsional symmetries up to J values typically well over 30. For ν t = 1, A and E subbands have been assigned up to K = 7, and several ν t = 2 subbands have also been identified. Upper-state term values determined from the assigned transitions using the Ritz program have been fitted to J( J + 1) power-series expansions to obtain substate origins and sets of state-specific parameters giving a compact representation of the substate J-dependence. The ν t = 0 subband origins have been fitted to effective molecular constants for the excited CO-stretching state and a torsional barrier of 377.49(32) cm -1 is found, representing a 0.89% increase over the ground-state value. The vibrational energy for the CO-stretch state was found to be 1007.49(7) cm -1. A number of subband-wide and J-localized perturbations have been seen in the spectrum, arising both from anharmonic and Coriolis interactions, and several of the interacting states have been identified.
Optical absorption spectra and energy band gap in manganese containing sodium zinc phosphate glasses
NASA Astrophysics Data System (ADS)
Sardarpasha, K. R.; Hanumantharaju, N.; Gowda, V. C. Veeranna
2018-05-01
Optical band gap energy in the system 25Na2O-(75-x)[0.6P2O5-0.4ZnO]-xMnO2 (where x = 0.5,1,5,10 and 20 mol.%) have been studied. The intensity of the absorption band found to increase with increase of MnO2 content. The decrease in the optical band gap energy with increase in MnO2 content in the investigated glasses is attributed to shifting of absorption edge to a longer wavelength region. The obtained results were discussed in view of the structure of phosphate glass network.
Optical properties of InAs/GaAs quantum dot superlattice structures
NASA Astrophysics Data System (ADS)
Imran, Ali; Jiang, Jianliang; Eric, Deborah; Zahid, M. Noaman; Yousaf, M.; Shah, Z. H.
2018-06-01
Quantum dot (QD) structure has potential applications in modern highly efficient optoelectronic devices due to their band-tuning. The device dimensions have been miniatured with increased efficiencies by virtue of this discovery. In this research, we have presented modified analytical and simulation results of InAs/GaAs QD superlattice (QDSL). We have applied tight binding model for the investigation of ground state energies using timeindependent Schrödinger equation (SE) with effective mass approximation. It has been investigated that the electron energies are confined due to wave function delocalization in closely coupled QD structures. The minimum ground state energy can be obtained by increasing the periodicity and decreasing the barrier layer thickness. We have calculated electronics and optical properties which includes ground state energies, transition energies, density of states (DOS), absorption coefficient and refractive index, which can be tuned by structure modification. In our results, the minimum ground state energy of QDSL is achieved to be 0.25 eV with a maximum period of 10 QDs. The minimum band to band and band to continuum transition energies are 63 meV and 130 meV with 2 nm barrier layer thickness respectively. The absorption coefficient of our proposed QDSL model is found to be maximum 1.2 × 104 cm-1 and can be used for highly sensitive infrared detector and high efficiency solar cells.
NASA Astrophysics Data System (ADS)
Junquera, Javier; Aguado-Puente, Pablo
2013-03-01
At metal-isulator interfaces, the metallic wave functions with an energy eigenvalue within the band gap decay exponentially inside the dielectric (metal-induced gap states, MIGS). These MIGS can be actually regarded as Bloch functions with an associated complex wave vector. Usually only real values of the wave vectors are discussed in text books, since infinite periodicity is assumed and, in that situation, wave functions growing exponentially in any direction would not be physically valid. However, localized wave functions with an exponential decay are indeed perfectly valid solution of the Schrodinger equation in the presence of defects, surfaces or interfaces. For this reason, properties of MIGS have been typically discussed in terms of the complex band structure of bulk materials. The probable dependence on the interface particulars has been rarely taken into account explicitly due to the difficulties to include them into the model or simulations. We aim to characterize from first-principles simulations the MIGS in realistic ferroelectric capacitors and their connection with the complex band structure of the ferroelectric material. We emphasize the influence of the real interface beyond the complex band structure of bulk materials. Financial support provided by MICINN Grant FIS2009-12721-C04-02, and by the European Union Grant No. CP-FP 228989-2 ``OxIDes''. Computer resources provided by the RES.
NASA Astrophysics Data System (ADS)
Brandes, Christian; Igel, Jan; Loewer, Markus; Tanner, David C.; Lang, Jörg; Müller, Katharina; Winsemann, Jutta
2018-05-01
Deformation bands in unconsolidated sediments are of great value for paleoseismological studies in sedimentary archives. Using ground-penetrating radar (GPR), we investigated an array of shear-deformation bands that developed in unconsolidated Pleistocene glacifluvial Gilbert-type delta sediments. A dense grid (spacing 0.6 m) of GPR profiles was measured on top of a 20 m-long outcrop that exposes shear-deformation bands. Features in the radargrams could be directly tied to the exposure. The shear-deformation bands are partly represented by inclined reflectors and partly by the offset of reflections at delta clinoforms. 3-D interpretation of the 2-D radar sections shows that the bands have near-planar geometries that can be traced throughout the entire sediment volume. Thin sections of sediment samples show that the analysed shear-deformation bands have a denser grain packing than the host sediment. Thus they have a lower porosity and smaller pore sizes and therefore, in the vadose zone, the deformation bands have a higher water content due to enhanced capillary forces. This, together with the partially-developed weak calcite cementation and the distinct offset along the bands, are likely the main reasons for the clear and unambiguous expression of the shear-deformation bands in the radar survey. The study shows that deformation-band arrays can clearly be detected using GPR and quickly mapped over larger sediment volumes. With the 3-D analysis, it is further possible to derive the orientation and geometry of the bands. This allows correlation of the bands with the regional fault trend. Studying deformation bands in unconsolidated sediments with GPR is therefore a powerful approach in paleoseismological studies. Based on our data, we postulate that the outcrop is part of a dextral strike-slip zone that was reactivated by glacial isostatic adjustment.
NASA Astrophysics Data System (ADS)
Daunt, S. J.; Grzywacz, Robert; Lafferty, Walter; Flaud, Jean-Marie; Billinghurst, Brant E.
2017-06-01
This is the first report in a project to record high resolution IR data of the ^{13}C and D substituted isotopologues of propane. In this talk we will give details on the first high resolution (Δν = 0.0009 \\wn) IR investigation of 2-^{13}C-propane. Spectra of the CCC skeletal bending mode near 336.767 \\wn (B-type) and the wagging mode near 746.615 \\wn (C-type) were recorded using the FTS on the Far-IR beamline of the Canadian Light Source (CLS). The spectra were assigned both traditionally and with the aid of the PGOPHER program of Colin Western. The only available MW data on this molecule are the six K =0 J lines from Lide. We therefore had to use the present data to determine a new set of ground state constants that included centrifugal distortion terms for this molecule. We compare these experimentally determined values with the recent ab initio values of Villa, Senent & Carvajal. Upper state constants for both bands have been found that provide a good simulation of the spectra. The hope is that this data will be useful in identifying isotopic propane lines in Titan and other astrophysical objects. C. Western, J. Quant. Spectrosc. & Rad. Transf. 186, 221 ff. (2017). Lide, J.Chem. Phys. 33, p.1514ff. (1960). Villa, Senent & Carvajal, PCCP 15, 10258 (2013).
GROUND-WATER POLLUTION PROBLEMS IN THE SOUTHEASTERN UNITED STATES
An evaluation of principal sources of ground-water contamination has been carried out in seven southeastern States--Alabama, Florida, Georgia, Mississippi, North Carolina, South Carolina, and Virginia. Natural ground-water quality is good to excellent, except for the presence of ...
Probing quantum frustrated systems via factorization of the ground state.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2010-05-21
The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.
NASA Astrophysics Data System (ADS)
Kishi, Ayaka; Oda, Masato; Shinozuka, Yuzo
2016-05-01
This paper reports on the electronic states of compound semiconductor alloys of wurtzite structure calculated by the recently proposed interacting quasi-band (IQB) theory combined with empirical sp3 tight-binding models. Solving derived quasi-Hamiltonian 24 × 24 matrix that is characterized by the crystal parameters of the constituents facilitates the calculation of the conduction and valence bands of wurtzite alloys for arbitrary concentrations under a unified scheme. The theory is applied to III-V and II-VI wurtzite alloys: cation-substituted Al1- x Ga x N and Ga1- x In x N and anion-substituted CdS1- x Se x and ZnO1- x S x . The obtained results agree well with the experimental data, and are discussed in terms of mutual mixing between the quasi-localized states (QLS) and quasi-average bands (QAB): the latter bands are approximately given by the virtual crystal approximation (VCA). The changes in the valence and conduction bands, and the origin of the band gap bowing are discussed on the basis of mixing character.
Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S
2015-06-18
We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.
Computation of energy states of hydrogenic quantum dot with two-electrons
DOE Office of Scientific and Technical Information (OSTI.GOV)
Yakar, Y., E-mail: yuyakar@yahoo.com; Özmen, A., E-mail: aozmen@selcuk.edu.tr; Çakır, B., E-mail: bcakir@selcuk.edu.tr
2016-03-25
In this study we have investigated the electronic structure of the hydrogenic quantum dot with two electrons inside an impenetrable potential surface. The energy eigenvalues and wavefunctions of the ground and excited states of spherical quantum dot have been calculated by using the Quantum Genetic Algorithm (QGA) and Hartree-Fock Roothaan (HFR) method, and the energies are investigated as a function of dot radius. The results show that as dot radius increases, the energy of quantum dot decreases.
NASA Astrophysics Data System (ADS)
Ng, L. L.; Tan, T. L.; Chia, A. H.
2018-02-01
Using a Fourier transform infrared (FTIR) spectrometer, the spectrum of the 2ν8 band of ethylene-d3 (C2HD3) was measured between 1745 to 1905 cm-1 at an unapodized resolution of 0.0063 cm-1. For the first time, 1664 perturbed and unperturbed a- and b-type absorption lines of the band were recorded, assigned and fitted using the Watson's A-reduced Hamiltonian in the Ir representation to derive rovibrational constants up to four quartic terms for the v8 = 2 state. Three rotational constants of the v3 = v4 = 1 state were also derived for the first time in this work from the analysis of the a- and b-Coriolis resonances with the v8 = 2 state, together with a set of resonance parameters. The root-mean-square (rms) deviation of the FTIR fit was 0.0010 cm-1. The band centers of the 2ν8 and ν3 + ν4 bands were determined to be 1831.457508 ± 0.000071 cm-1 and 1812.629 ± 0.022 cm-1, respectively. A set of ground state rovibrational constants of C2HD3 up to five quartic constants was also derived with improved precision from a simultaneous fit of 377 ground state combination differences (GSCDs) from a-type infrared transitions of the present analysis and 906 GSCDs from the previous work on the C-type ν8 band, with an rms deviation of 0.00043 cm-1. The transition dipole moment ratio | μa/μb | was found to be 2.194 ± 0.072.
Shuttle program: Ground tracking data program document shuttle OFT launch/landing
NASA Technical Reports Server (NTRS)
Lear, W. M.
1977-01-01
The equations for processing ground tracking data during a space shuttle ascent or entry, or any nonfree flight phase of a shuttle mission are given. The resulting computer program processes data from up to three stations simultaneously: C-band station number 1; C-band station number 2; and an S-band station. The C-band data consists of range, azimuth, and elevation angle measurements. The S-band data consists of range, two angles, and integrated Doppler data in the form of cycle counts. A nineteen element state vector is used in Kalman filter to process the measurements. The acceleration components of the shuttle are taken to be independent exponentially-correlated random variables. Nine elements of the state vector are the measurement bias errors associated with range and two angles for each tracking station. The biases are all modeled as exponentially-correlated random variables with a typical time constant of 108 seconds. All time constants are taken to be the same for all nine state variables. This simplifies the logic in propagating the state error covariance matrix ahead in time.
STATE WATER RESOURCES RESEARCH INSTITUTE PROGRAM: GROUND WATER RESEARCH.
Burton, James S.; ,
1985-01-01
This paper updates a review of the accomplishments of the State Water Resources Research Program in ground water contamination research. The aim is to assess the progress made towards understanding the mechanisms of ground water contamination and based on this understanding, to suggest procedures for the prevention and control of ground water contamination. The following research areas are covered: (1) mechanisms of organic contaminant transport in the subsurface environment; (2) bacterial and viral contamination of ground water from landfills and septic tank systems; (3) fate and persistence of pesticides in the subsurface; (4) leachability and transport of ground water pollutants from coal production and utilization; and (5) pollution of ground water from mineral mining activities.
High resolution infrared spectroscopy of [1.1.1]propellane: The region of the ν 9 band
DOE Office of Scientific and Technical Information (OSTI.GOV)
Maki, Arthur; Weber, Alfons; Nibler, Joseph W.
2010-11-01
The region of the infrared-active band of the ν 9 CH2 bending mode [1.1.1]propellane has been recorded at a resolution (0.0025 cm -1) sufficient to distinguish individual rovibrational lines. This region includes the partially overlapping bands ν 9 (e') = 1459 cm -1, 2ν 18 (l = 2, E') = 1430 cm -1, ν 6 + ν 12 (E') = 1489 cm-1, and ν 4 + ν 15 (A 2") = 1518 cm -1. In addition, the difference band ν 4 - ν 15 (A2") was observed in the far infrared near 295 cm -1 and analyzed to give goodmore » constants for the upper ν 4 levels. The close proximities of the four bands in the ν 9 region suggest that Coriolis and Fermi resonance couplings could be significant and theoretical band parameters obtained from Gaussian ab initio calculations were helpful in guiding the band analyses. The analyses of all four bands were accomplished, based on our earlier report of ground state constants determined from combination differences involving more than 4000 pairs of transitions from five fundamental and four combination bands. This paper presents the analyses and the determination of the upper state constants of all four bands in the region of the ν 9 band. Complications were most evident in the 2ν 18 (l = 2, E') band, which showed significant perturbations due to mixing with the nearby 2ν 18 (l = 0, A 1') and ν 4 + ν 12 (E') levels which are either infrared inactive as transitions from the ground state, or, in the latter case, too weak to observe. Finally, these complications are discussed and a comparison of all molecular constants with those available from the ab initio calculations at the anharmonic level is presented.« less
Energy dependence of effective electron mass and laser-induced ionization of wide band-gap solids
NASA Astrophysics Data System (ADS)
Gruzdev, V. E.
2008-10-01
Most of the traditional theoretical models of laser-induced ionization were developed under the assumption of constant effective electron mass or weak dependence of the effective mass on electron energy. Those assumptions exclude from consideration all the effects resulting from significant increase of the effective mass with increasing of electron energy in real the conduction band. Promotion of electrons to the states with high effective mass can be done either via laserinduced electron oscillations or via electron-particle collisions. Increase of the effective mass during laser-material interactions can result in specific regimes of ionization. Performing a simple qualitative analysis by comparison of the constant-mass approximation vs realistic dependences of the effective mass on electron energy, we demonstrate that the traditional ionization models provide reliable estimation of the ionization rate in a very limited domain of laser intensity and wavelength. By taking into account increase of the effective mass with electron energy, we demonstrate that special regimes of high-intensity photo-ionization are possible depending on laser and material parameters. Qualitative analysis of the energy dependence of the effective mass also leads to conclusion that the avalanche ionization can be stopped by the effect of electron trapping in the states with large values of the effective mass.
Stability of quantum-dot excited-state laser emission under simultaneous ground-state perturbation
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kaptan, Y., E-mail: yuecel.kaptan@physik.tu-berlin.de; Herzog, B.; Schöps, O.
2014-11-10
The impact of ground state amplification on the laser emission of In(Ga)As quantum dot excited state lasers is studied in time-resolved experiments. We find that a depopulation of the quantum dot ground state is followed by a drop in excited state lasing intensity. The magnitude of the drop is strongly dependent on the wavelength of the depletion pulse and the applied injection current. Numerical simulations based on laser rate equations reproduce the experimental results and explain the wavelength dependence by the different dynamics in lasing and non-lasing sub-ensembles within the inhomogeneously broadened quantum dots. At high injection levels, the observedmore » response even upon perturbation of the lasing sub-ensemble is small and followed by a fast recovery, thus supporting the capacity of fast modulation in dual-state devices.« less
Energy-saving approaches to solid state street lighting
NASA Astrophysics Data System (ADS)
Vitta, Pranciškus; Stanikūnas, Rytis; Tuzikas, Arūnas; Reklaitis, Ignas; Stonkus, Andrius; Petrulis, Andrius; Vaitkevičius, Henrikas; Žukauskas, Artūras
2011-10-01
We consider the energy-saving potential of solid-state street lighting due to improved visual performance, weather sensitive luminance control and tracking of pedestrians and vehicles. A psychophysical experiment on the measurement of reaction time with a decision making task was performed under mesopic levels of illumination provided by a highpressure sodium (HPS) lamp and different solid-state light sources, such as daylight and warm-white phosphor converted light-emitting diodes (LEDs) and red-green-blue LED clusters. The results of the experiment imply that photopic luminances of road surface provided by solid-state light sources with an optimized spectral power distribution might be up to twice as low as those provided by the HPS lamp. Dynamical correction of road luminance against road surface conditions typical of Lithuanian climate was estimated to save about 20% of energy in comparison with constant-level illumination. The estimated energy savings due to the tracking of pedestrians and vehicles amount at least 25% with the cumulative effect of intelligent control of at least 40%. A solid-state street lighting system with intelligent control was demonstrated using a 300 m long test ground consisting of 10 solid-state street luminaires, a meteorological station and microwave motion sensor network operated via power line communication.
Moving Toward the Ground State.
Kumar, Ishan; Ivanova, Natalia
2015-10-01
Transferring mouse ESCs to a media supplemented with Mek and Gsk3β inhibitors (2i) provokes marked transcriptional and epigenetic changes, embodying a shift toward ground-state pluripotency. In this issue of Cell Stem Cell, Kolodziejczyk et al. (2015) examine population structures of ESCs while Galonska et al. (2015) unravel the mechanisms underlying regulatory network rewiring during 2i-mediated reprogramming. Copyright © 2015 Elsevier Inc. All rights reserved.
Photon ratchet intermediate band solar cells
NASA Astrophysics Data System (ADS)
Yoshida, M.; Ekins-Daukes, N. J.; Farrell, D. J.; Phillips, C. C.
2012-06-01
In this paper, we propose an innovative concept for solar power conversion—the "photon ratchet" intermediate band solar cell (IBSC)—which may increase the photovoltaic energy conversion efficiency of IBSCs by increasing the lifetime of charge carriers in the intermediate state. The limiting efficiency calculation for this concept shows that the efficiency can be increased by introducing a fast thermal transition of carriers into a non-emissive state. At 1 sun, the introduction of a "ratchet band" results in an increase of efficiency from 46.8% to 48.5%, due to suppression of entropy generation.
Multiscale energy reallocation during low-frequency steady-state brain response.
Wang, Yifeng; Chen, Wang; Ye, Liangkai; Biswal, Bharat B; Yang, Xuezhi; Zou, Qijun; Yang, Pu; Yang, Qi; Wang, Xinqi; Cui, Qian; Duan, Xujun; Liao, Wei; Chen, Huafu
2018-05-01
Traditional task-evoked brain activations are based on detection and estimation of signal change from the mean signal. By contrast, the low-frequency steady-state brain response (lfSSBR) reflects frequency-tagging activity at the fundamental frequency of the task presentation and its harmonics. Compared to the activity at these resonant frequencies, brain responses at nonresonant frequencies are largely unknown. Additionally, because the lfSSBR is defined by power change, we hypothesize using Parseval's theorem that the power change reflects brain signal variability rather than the change of mean signal. Using a face recognition task, we observed power increase at the fundamental frequency (0.05 Hz) and two harmonics (0.1 and 0.15 Hz) and power decrease within the infra-slow frequency band (<0.1 Hz), suggesting a multifrequency energy reallocation. The consistency of power and variability was demonstrated by the high correlation (r > .955) of their spatial distribution and brain-behavior relationship at all frequency bands. Additionally, the reallocation of finite energy was observed across various brain regions and frequency bands, forming a particular spatiotemporal pattern. Overall, results from this study strongly suggest that frequency-specific power and variability may measure the same underlying brain activity and that these results may shed light on different mechanisms between lfSSBR and brain activation, and spatiotemporal characteristics of energy reallocation induced by cognitive tasks. © 2018 Wiley Periodicals, Inc.
Energy transfer studies in krypton-xenon mixtures excited in a cooled DC discharge
NASA Astrophysics Data System (ADS)
Krylov, B.; Gerasimov, G.; Morozov, A.; Arnesen, A.; Hallin, R.; Heijkenskjold, F.
2000-01-01
The VUV spectrum of gaseous mixtures of krypton with a small amount of xenon added was investigated in the range 115-200 nm. The mixtures were excited in a capillary DC discharge where the capillary could be cooled by using liquid nitrogen. The mixed molecule band around the Xe I resonance line at λ = 147 nm and the mixed molecule continuum to the long wavelength side from the line were analysed. The band around λ = 147 nm was identified as transitions between a weakly bound excited state and the weakly bound ground state of XeKr molecules. When cooling the capillary wall, the appearance of the Xe2 continuum was observed. The effect is ascribed to energy transfer between molecular states as a consequence of radiation trapping in the band around λ = 147 nm. The role of the mixed molecule in the formation of the VUV spectrum of the gas mixture is discussed and underlined.
Optical Feshbach resonances and ground-state-molecule production in the RbHg system
NASA Astrophysics Data System (ADS)
Borkowski, Mateusz; Muñoz Rodriguez, Rodolfo; Kosicki, Maciej B.; Ciuryło, Roman; Żuchowski, Piotr S.
2017-12-01
We present the prospects for photoassociation, optical control of interspecies scattering lengths, and, finally, the production of ultracold absolute ground-state molecules in the Rb+Hg system. We use the state-of-the-art ab initio methods for the calculations of ground- [CCSD(T)] and excited-state (EOM-CCSD) potential curves. The RbHg system, thanks to the wide range of stable Hg bosonic isotopes, offers possibilities for mass tuning of ground-state interactions. The optical lengths describing the strengths of optical Feshbach resonances near the Rb transitions are favorable even at large laser detunings. Ground-state RbHg molecules can be produced with efficiencies ranging from about 20% for deeply bound to at least 50% for weakly bound states close to the dissociation limit. Finally, electronic transitions with favorable Franck-Condon factors can be found for the purposes of a STIRAP transfer of the weakly bound RbHg molecules to the absolute ground state using commercially available lasers.
Electron affinity and excited states of methylglyoxal
NASA Astrophysics Data System (ADS)
Dauletyarov, Yerbolat; Dixon, Andrew R.; Wallace, Adam A.; Sanov, Andrei
2017-07-01
Using photoelectron imaging spectroscopy, we characterized the anion of methylglyoxal (X2A″ electronic state) and three lowest electronic states of the neutral methylglyoxal molecule: the closed-shell singlet ground state (X1A'), the lowest triplet state (a3A″), and the open-shell singlet state (A1A″). The adiabatic electron affinity (EA) of the ground state, EA(X1A') = 0.87(1) eV, spectroscopically determined for the first time, compares to 1.10(2) eV for unsubstituted glyoxal. The EAs (adiabatic attachment energies) of two excited states of methylglyoxal were also determined: EA(a3A″) = 3.27(2) eV and EA(A1A″) = 3.614(9) eV. The photodetachment of the anion to each of these two states produces the neutral species near the respective structural equilibria; hence, the a3A″ ← X2A″ and A1A″ ← X2A″ photodetachment transitions are dominated by intense peaks at their respective origins. The lowest-energy photodetachment transition, on the other hand, involves significant geometry relaxation in the X1A' state, which corresponds to a 60° internal rotation of the methyl group, compared to the anion structure. Accordingly, the X1A' ← X2A″ transition is characterized as a broad, congested band, whose vertical detachment energy, VDE = 1.20(4) eV, significantly exceeds the adiabatic EA. The experimental results are in excellent agreement with the ab initio predictions using several equation-of-motion methodologies, combined with coupled-cluster theory.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Lebedinskii, Yu. Yu.; National Research Nuclear University MEPhI; Chernikova, A. G.
2015-10-05
The tantalum oxide–platinum interface electronic properties determined by X-ray photoelectron spectroscopy are found to depend on the dielectric stoichiometry and platinum chemical state. We demonstrate the slow charging of the tantalum oxide in cases of Ta{sub 2}O{sub 5}/Pt and Ta{sub 2}O{sub 5−y}/Pt interfaces under the X-ray irradiation. This behavior is proposed to be related to the charge accumulation at oxygen vacancies induced traps. Based on the proposed methodology, we define the intrinsic conductive band offset (CBO) ∼1.3 eV (both for Ta{sub 2}O{sub 5}/Pt and Ta{sub 2}O{sub 5−y}/Pt) and CBO after the full saturation of the traps charging ∼0.5 eV, while the lastmore » one defines the energy position of charged traps below the bottom of conduction band. We demonstrate also the pining at the both Ta{sub 2}O{sub 5}/Pt and Ta{sub 2}O{sub 5−y}/Pt interfaces even in the “intrinsic” state, apparently induced by the presence of additional interfacial states. No shifts of Ta4f line and band alignment in over stoichiometric Ta{sub 2}O{sub 5+x}/Pt structure during X-ray irradiation, as well as the absence of pinning, resulting in increase of CBO up to 2.3 eV are found. This behavior is related to the PtO{sub 2} interfacing layer formation at Ta{sub 2}O{sub 5+x}/Pt, blocking the charging of the surface states and associated dipole formation.« less
Potential energy surface and vibrational band origins of the triatomic lithium cation
NASA Astrophysics Data System (ADS)
Searles, Debra J.; Dunne, Simon J.; von Nagy-Felsobuki, Ellak I.
The 104 point CISD Li +3 potential energy surface and its analytical representation is reported. The calculations predict the minimum energy geometry to be an equilateral triangle of side RLiLi = 3.0 Å and of energy - 22.20506 E h. A fifth-order Morse—Dunham type analytical force field is used in the Carney—Porter normal co-ordinate vibrational Hamiltonian, the corresponding eigenvalue problem being solved variationally using a 560 configurational finite-element basis set. The predicted assignment of the vibrational band origins is in accord with that reported for H +3. Moreover, for 6Li +3 and 7Li +3 the lowest i.r. accessible band origin is the overlineν0,1,±1 predicted to be at 243.6 and 226.0 cm -1 respectively.
Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices
NASA Astrophysics Data System (ADS)
Farnell, D. J. J.; Götze, O.; Richter, J.
2016-06-01
The J1-J2 Heisenberg model is a "canonical" model in the field of quantum magnetism in order to study the interplay between frustration and quantum fluctuations as well as quantum phase transitions driven by frustration. Here we apply the coupled cluster method (CCM) to study the spin-half J1-J2 model with antiferromagnetic nearest-neighbor bonds J1>0 and next-nearest-neighbor bonds J2>0 for the simple cubic (sc) and body-centered cubic (bcc) lattices. In particular, we wish to study the ground-state ordering of these systems as a function of the frustration parameter p =z2J2/z1J1 , where z1 (z2) is the number of nearest (next-nearest) neighbors. We wish to determine the positions of the phase transitions using the CCM and we aim to resolve the nature of the phase transition points. We consider the ground-state energy, order parameters, spin-spin correlation functions, as well as the spin stiffness in order to determine the ground-state phase diagrams of these models. We find a direct first-order phase transition at a value of p =0.528 from a state of nearest-neighbor Néel order to next-nearest-neighbor Néel order for the bcc lattice. For the sc lattice the situation is more subtle. CCM results for the energy, the order parameter, the spin-spin correlation functions, and the spin stiffness indicate that there is no direct first-order transition between ground-state phases with magnetic long-range order, rather it is more likely that two phases with antiferromagnetic long range are separated by a narrow region of a spin-liquid-like quantum phase around p =0.55 . Thus the strong frustration present in the J1-J2 Heisenberg model on the sc lattice may open a window for an unconventional quantum ground state in this three-dimensional spin model.
New insights into the opening band gap of graphene oxides
NASA Astrophysics Data System (ADS)
Tran, Ngoc Thanh Thuy; Lin, Shih-Yang; Lin, Ming-Fa
Electronic properties of oxygen absorbed few-layer graphenes are investigated using first-principle calculations. They are very sensitive to the changes in the oxygen concentration, number of graphene layer, and stacking configuration. The feature-rich band structures exhibit the destruction or distortion of the Dirac cone, opening of band gap, anisotropic energy dispersions, O- and (C,O)-dominated energy dispersions, and extra critical points. The band decomposed charge distributions reveal the π-bonding dominated energy gap. The orbital-projected density of states (DOS) have many special structures mainly coming from a composite energy band, the parabolic and partially flat ones. The DOS and spatial charge distributions clearly indicate the critical orbital hybridizations in O-O, C-O and C-C bonds, being responsible for the diversified properties. All of the few-layer graphene oxides are semi-metals except for the semiconducting monolayer ones.
Harrison, John A
2008-09-04
RHF/aug-cc-pVnZ, UHF/aug-cc-pVnZ, and QCISD/aug-cc-pVnZ, n = 2-5, potential energy curves of H2 X (1) summation g (+) are analyzed by Fourier transform methods after transformation to a new coordinate system via an inverse hyperbolic cosine coordinate mapping. The Fourier frequency domain spectra are interpreted in terms of underlying mathematical behavior giving rise to distinctive features. There is a clear difference between the underlying mathematical nature of the potential energy curves calculated at the HF and full-CI levels. The method is particularly suited to the analysis of potential energy curves obtained at the highest levels of theory because the Fourier spectra are observed to be of a compact nature, with the envelope of the Fourier frequency coefficients decaying in magnitude in an exponential manner. The finite number of Fourier coefficients required to describe the CI curves allows for an optimum sampling strategy to be developed, corresponding to that required for exponential and geometric convergence. The underlying random numerical noise due to the finite convergence criterion is also a clearly identifiable feature in the Fourier spectrum. The methodology is applied to the analysis of MRCI potential energy curves for the ground and first excited states of HX (X = H-Ne). All potential energy curves exhibit structure in the Fourier spectrum consistent with the existence of resonances. The compact nature of the Fourier spectra following the inverse hyperbolic cosine coordinate mapping is highly suggestive that there is some advantage in viewing the chemical bond as having an underlying hyperbolic nature.
Experimental study of ΔI=1 bands in In111
NASA Astrophysics Data System (ADS)
Banerjee, P.; Ganguly, S.; Pradhan, M. K.; Sharma, H. P.; Muralithar, S.; Singh, R. P.; Bhowmik, R. K.
2011-02-01
The two ΔI=1 bands in In111, built upon the 3461.0 and 4931.8 keV states, have been studied. The bands were populated in the reaction Mo100(F19,α4nγ) at a beam energy of 105 MeV. Mean lifetimes of nine states, four in the first and five in the second band, have been determined for the first time from Doppler shift attenuation data. The deduced B(M1) rates and their behavior as a function of level spin support the interpretation of these bands within the framework of the shears mechanism. The geometrical model of Machiavelli has been used to derive the effective gyromagnetic ratios for the two bands.
Determination of shift in energy of band edges and band gap of ZnSe spherical quantum dot
NASA Astrophysics Data System (ADS)
Siboh, Dutem; Kalita, Pradip Kumar; Sarma, Jayanta Kumar; Nath, Nayan Mani
2018-04-01
We have determined the quantum confinement induced shifts in energy of band edges and band gap with respect to size of ZnSe spherical quantum dot employing an effective confinement potential model developed in our earlier communication "arXiv:1705.10343". We have also performed phenomenological analysis of our theoretical results in comparison with available experimental data and observe a very good agreement in this regard. Phenomenological success achieved in this regard confirms validity of the confining potential model as well as signifies the capability and applicability of the ansatz for the effective confining potential to have reasonable information in the study of real nano-structured spherical systems.
Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors
NASA Astrophysics Data System (ADS)
Dey, Anup; Maiti, Biswajit; Chanda Sarkar, Debasree
2014-04-01
A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k→) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg1-xCdxTe, and In1-xGaxAsyP1-y lattice matched to InP, as example of III-V compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors.
NASA Astrophysics Data System (ADS)
Krücken, R.; Cooper, J. R.; Beausang, C. W.; Novak, J. R.; Dewald, A.; Klug, T.; Kemper, G.; von Brentano, P.; Carpenter, M.; Wiedenhöver, I.
We present details of the band crossing mechanism of shears bands using the example of 197Pb. Absolute reduced matrix elements B(M1) were determined by means of a RDM lifetime measurement in one of the shears bands in 197Pb. The experiment was performed using the New Yale Plunger Device (NYPD) in conjunction with the Gammasphere array. Band mixing calculations on the basis of the semi-classical model of the shears mechanism are used to describe the transition matrix elements B(M1) and energies throughout the band-crossing regions. Good agreement with the data was obtained and the detailed composition of the states in the shears band are discussed.
Electronic excitation of ground state atoms by collision with heavy gas particles
NASA Technical Reports Server (NTRS)
Hansen, C. Frederick
1993-01-01
Most of the important chemical reactions which occur in the very high temperature air produced around space vehicles as they enter the atmosphere were investigated both experimentally and theoretically, to some extent at least. One remaining reaction about which little is known, and which could be quite important at the extremely high temperatures that will be produced by the class of space vehicles now contemplated - such as the AOTV - is the excitation of bound electron states due to collisions between heavy gas particles. Rates of electronic excitation due to free electron collisions are known to be very rapid, but because these collisions quickly equilibrate the free and bound electron energy, the approach to full equilibrium with the heavy particle kinetic energy will depend primarily on the much slower process of bound electron excitation in heavy particle collisions and the subsequent rapid transfer to free electron energy. This may be the dominant mechanism leading to full equilibrium in the gas once the dissociation process has depleted the molecular states so the transfer between molecular vibrational energy and free electron energy is no longer available as a channel for equilibration of free electron and heavy particle kinetic energies. Two mechanisms seem probable in electronic excitation by heavy particle impact. One of these is the collision excitation and deexcitation of higher electronic states which are Rydberg like. A report, entitled 'Semi-Classical Theory of Electronic Excitation Rates', was submitted previously. This presented analytic expressions for the transition probabilities, assuming that the interaction potential is an exponential repulsion with a perturbation ripple due to the dipole-induced dipole effect in the case of neutral-neutral collisions, and to the ion-dipole interaction in the case of ion-neutral collisions. However the above may be, there is little doubt that excitation of ground state species by collision occurs at the
Ground Water Atlas of the United States: Introduction and national summary
Miller, James A.
1999-01-01
The Ground Water Atlas of the United States provides a summary of the most important information available for each principal aquifer, or rock unit that will yield usable quantities of water to wells, throughout the 50 States, Puerto Rico, and the U.S. Virgin Islands. The Atlas is an outgrowth of the Regional Aquifer-System Analysis (RASA) program of the U.S. Geological Survey (USGS), a program that investigated 24 of the most important aquifers and aquifer systems of the Nation and one in the Caribbean Islands (fig. 1). The objectives of the RASA program were to define the geologic and hydrologic frameworks of each aquifer system, to assess the geochemistry of the water in the system, to characterize the ground-water flow system, and to describe the effects of development on the flow system. Although the RASA studies did not cover the entire Nation, they compiled much of the data needed to make the National assessments of ground-water resources presented in the Ground Water Atlas of the United States. The Atlas, however, describes the location, extent, and geologic and hydrologic characteristics of all the important aquifers in the United States, including those not studied by the RASA program. The Atlas is written so that it can be understood by readers who are not hydrologists. Simple language is used to explain technical terms. The principles that control the presence, movement, and chemical quality of ground water in different climatic, topographic, and geologic settings are clearly illustrated. The Atlas is, therefore, useful as a teaching tool for introductory courses in hydrology or hydrogeology at the college level and as an overview of ground-water conditions for consultants who need information about an individual aquifer. It also serves as an introduction to regional and National ground-water resources for lawmakers, personnel of local, State, or Federal agencies, or anyone who needs to understand ground-water occurrence, movement, and quality. The
Reward banding to determine reporting rate of recovered mourning dove bands
Tomlinson, R.E.
1968-01-01
Reward bands placed on the other leg of certain regularly banded immature mourning doves (Zenaidura macroura) were used to develop information on reporting rates of recovered dove bands. Reports from 15 widely separated sections of the United States showed considerable variation in recovery rate of doves both with and without reward bands. The overall percentages of banded doves that were reported as recovered were 9.69% for those with reward bands and 3.83% for controls. The bandreporting rate for states influenced by publicity was 66%; that for states not influenced was 32%.
Band structures in near spherical 138Ce
NASA Astrophysics Data System (ADS)
Bhattacharjee, T.; Chanda, S.; Bhattacharyya, S.; Basu, S. K.; Bhowmik, R. K.; Das, J. J.; Pramanik, U. Datta; Ghugre, S. S.; Madhavan, N.; Mukherjee, A.; Mukherjee, G.; Muralithar, S.; Singh, R. P.
2009-06-01
The high spin states of N=80138Ce have been populated in the fusion evaporation reaction 130Te( 12C, 4n) 138Ce at E=65 MeV. The γ transitions belonging to various band structures were detected and characterized using an array of five Clover Germanium detectors. The level scheme has been established up to a maximum spin and excitation energy of 23 ℏ and 9511.3 keV, respectively, by including 53 new transitions. The negative parity ΔI=1 band, developed on the 6536.3 keV 15 level, has been conjectured to be a magnetic rotation band following a semiclassical analysis and comparing the systematics of similar bands in the neighboring nuclei. The said band is proposed to have a four quasiparticle configuration of [πgh]⊗[. Other band structures are interpreted in terms of multi-quasiparticle configurations, based on Total Routhian Surface (TRS) calculations. For the low and medium spin states, a shell model calculation using a realistic two body interaction has been performed using the code OXBASH.
NASA Astrophysics Data System (ADS)
Krim, Lahouari; Nourry, Sendres
2015-06-01
In the last few years, ambitious programs were launched to probe the interstellar medium always more accurately. One of the major challenges of these missions remains the detection of prebiotic compounds and the understanding of reaction pathways leading to their formation. These complex heterogeneous reactions mainly occur on icy dust grains, and their studies require the coupling of laboratory experiments mimicking the extreme conditions of extreme cold and dilute media. For that purpose, we have developed an original experimental approach that combine the study of heterogeneous reactions (by exposing neutral molecules adsorbed on ice to non-energetic radicals H, OH, N...) and a neon matrix isolation study at very low temperatures, which is of paramount importance to isolate and characterize highly reactive reaction intermediates. Such experimental approach has already provided answers to many questions raised about some astrochemically-relevant reactions occurring in the ground state on the surface of dust grain ices in dense molecular clouds. The aim of this new present work is to show the implication of ground state atomic nitrogen on hydrogen atom abstraction reactions from some astrochemically-relevant species, at very low temperatures (3K-20K), without providing any external energy. Under cryogenic temperatures and with high barrier heights, such reactions involving N(4S) nitrogen atoms should not occur spontaneously and require an initiating energy. However, the detection of some radicals species as byproducts, in our solid samples left in the dark for hours at 10K, proves that hydrogen abstraction reactions involving ground state N(4S) nitrogen atoms may occur in solid phase at cryogenic temperatures. Our results show the efficiency of radical species formation stemming from non-energetic N-atoms and astrochemically-relevant molecules. We will then discuss how such reactions, involving nitrogen atoms in their ground states, might be the first key step
The magnetic ground state and relationship to Kitaev physics in α-RuCl3
NASA Astrophysics Data System (ADS)
Banerjee, Arnab
The 2D Kitaev candidate alpha-RuCl3 consists of stacked honeycomb layers weakly coupled by Van der Waals interactions. Here we report the measurements of bulk properties and neutron diffraction in both powder and single crystal samples. Our results show that the full three dimensional magnetic ground state is highly pliable with at least two dominant phases corresponding to two different out-of-plane magnetic orders. They have different Neel temperatures dependent on the stacking of the 2D layers, such as a broad magnetic transition at TN = 14 K as observed in phase-pure powder samples, or a sharp magnetic transition at a lower TN = 7 K as observed in homogeneous single crystals with no evidence for stacking faults. The magnetic refinements of the neutron scattering data will be discussed, which in all cases shows the in-plane magnetic ground state is the zigzag phase common in Kitaev related materials including the honeycomb lattice Iridates. Inelastic neutron scattering in all cases shows that this material consistently exhibit strong two-dimensional magnetic fluctuations leading to a break-down of the classical spin-wave picture. Work performed at ORNL is supported by U.S. Dept. of Energy, Office of Basic Energy Sciences and Office of User Facilities Division.
Pavanello, Michele; Adamowicz, Ludwik
2009-01-21
Accurate variational Born-Oppenheimer calculations of the 1 (1)A(1) ('), 2 (1)A(1) ('), 2 (3)A(1) ('), and 1 (1)E(') states of the H(3) (+) ion at the ground-state equilibrium geometry are reported. The wave functions of the states are expanded in terms of explicitly correlated spherical Gaussian functions with shifted centers. In the variational optimization the analytical gradient of the energy with respect to the nonlinear exponential parameters of the Gaussians has been employed. The energies obtained in the calculations are the best variational estimates ever calculated for the four states. One-electron densities for the states, as well as a D(3h)-restricted potential energy surface of the ground state calculated around the equilibrium geometry, are also presented and discussed.
Evidence for the antiferromagnetic ground state of Zr2TiAl: a first-principles study
NASA Astrophysics Data System (ADS)
Sreenivasa Reddy, P. V.; Kanchana, V.; Vaitheeswaran, G.; Ruban, Andrei V.; Christensen, N. E.
2017-07-01
A detailed study on the ternary Zr-based intermetallic compound Zr2TiAl has been carried out using first-principles electronic structure calculations. From the total energy calculations, we find an antiferromagnetic L11-like (AFM) phase with alternating (1 1 1) spin-up and spin-down layers to be a stable phase among some others with magnetic moment on Ti being 1.22 {μ\\text{B}} . The calculated magnetic exchange interaction parameters of the Heisenberg Hamiltonian and subsequent Heisenberg Monte Carlo simulations confirm that this phase is the magnetic ground structure with Néel temperature between 30 and 100 K. The phonon dispersion relations further confirm the stability of the magnetic phase while the non-magnetic phase is found to have imaginary phonon modes and the same is also found from the calculated elastic constants. The magnetic moment of Ti is found to decrease under pressure eventually driving the system to the non-magnetic phase at around 46 GPa, where the phonon modes are found to be positive indicating stability of the non-magnetic phase. A continuous change in the band structure under compression leads to the corresponding change of the Fermi surface topology and electronic topological transitions (ETT) in both majority and minority spin cases, which are also evident from the calculated elastic constants and density of state calculations for the material under compression.
NASA Technical Reports Server (NTRS)
Strow, L. L.
1981-01-01
A tunable diode laser spectrometer was constructed and used to study: (1) the effects of centrifugal distortion on the transition frequencies and strengths of the nu sub 2 band of H2S, and (2) nuclear quadrupole hyperfine structure in the 1-0 band of HI. A total of 126 line frequencies and 94 line strengths in the nu sub 2 band of H2S were measured. The average accuracy of the line frequency measurements was + or - 0.0016 cm. The line strengths were measured to an average accuracy of about 3 percent. The effect of the finite spectral width of the diode laser on the measurement of line strengths is discussed. The observed H2S line frequencies were fit to Watson's AS and NS reduced Hamiltonian in both the Ir and IIIr coordinate representations in order to determine the best set of rotation distortion constants for the upper state of the nu sub 2 band. Comparisons of the observed line strengths in this band to rigid rotor line strengths are also presented. Nuclear quadrupole hyperfine structure in the low J lines of the 1-0 band of HI was observed. The upper vibrational state nuclear quadrupole coupling constant, determined from the observed splittings, was -1850 MHz + or - 12 MHz or 1.2 percent + or - 0.7 percent larger than the ground state coupling constant.
Topological nanophononic states by band inversion
NASA Astrophysics Data System (ADS)
Esmann, Martin; Lamberti, Fabrice Roland; Senellart, Pascale; Favero, Ivan; Krebs, Olivier; Lanco, Loïc; Gomez Carbonell, Carmen; Lemaître, Aristide; Lanzillotti-Kimura, Norberto Daniel
2018-04-01
Nanophononics is essential for the engineering of thermal transport in nanostructured electronic devices, it greatly facilitates the manipulation of mechanical resonators in the quantum regime, and it could unveil a new route in quantum communications using phonons as carriers of information. Acoustic phonons also constitute a versatile platform for the study of fundamental wave dynamics, including Bloch oscillations, Wannier-Stark ladders, and other localization phenomena. Many of the phenomena studied in nanophononics were inspired by their counterparts in optics and electronics. In these fields, the consideration of topological invariants to control wave dynamics has already had a great impact for the generation of robust confined states. Interestingly, the use of topological phases to engineer nanophononic devices remains an unexplored and promising field. Conversely, the use of acoustic phonons could constitute a rich platform to study topological states. Here, we introduce the concept of topological invariants to nanophononics and experimentally implement a nanophononic system supporting a robust topological interface state at 350 GHz. The state is constructed through band inversion, i.e., by concatenating two semiconductor superlattices with inverted spatial mode symmetries. The existence of this state is purely determined by the Zak phases of the constituent superlattices, i.e., the one-dimensional Berry phase. We experimentally evidenced the mode through Raman spectroscopy. The reported robust topological interface states could become part of nanophononic devices requiring resonant structures such as sensors or phonon lasers.
Energy-switching potential energy surface for ground-state C3
NASA Astrophysics Data System (ADS)
Rocha, C. M. R.; Varandas, A. J. C.
2018-05-01
The multiple energy switching scheme [J. Chem. Phys. 119 (2003) 2596] has been used to improve the double many-body expansion (DMBE II) potential energy surface of C3 near its linear global minima by morphing it with an accurate Taylor-series expansion [J. Chem. Phys. 144 (2016) 044307]. The final ES form attains the accuracy of the local form in reproducing the rovibrational spectrum of C3 while keeping unaltered all key attributes of the original DMBE II, namely conical intersection seams and dissociative channels. The ES form is therefore commended for adiabatic spectroscopic and reaction dynamics studies.
Energy-Looping Nanoparticles: Harnessing Excited-State Absorption for Deep-Tissue Imaging.
Levy, Elizabeth S; Tajon, Cheryl A; Bischof, Thomas S; Iafrati, Jillian; Fernandez-Bravo, Angel; Garfield, David J; Chamanzar, Maysamreza; Maharbiz, Michel M; Sohal, Vikaas S; Schuck, P James; Cohen, Bruce E; Chan, Emory M
2016-09-27
Near infrared (NIR) microscopy enables noninvasive imaging in tissue, particularly in the NIR-II spectral range (1000-1400 nm) where attenuation due to tissue scattering and absorption is minimized. Lanthanide-doped upconverting nanocrystals are promising deep-tissue imaging probes due to their photostable emission in the visible and NIR, but these materials are not efficiently excited at NIR-II wavelengths due to the dearth of lanthanide ground-state absorption transitions in this window. Here, we develop a class of lanthanide-doped imaging probes that harness an energy-looping mechanism that facilitates excitation at NIR-II wavelengths, such as 1064 nm, that are resonant with excited-state absorption transitions but not ground-state absorption. Using computational methods and combinatorial screening, we have identified Tm(3+)-doped NaYF4 nanoparticles as efficient looping systems that emit at 800 nm under continuous-wave excitation at 1064 nm. Using this benign excitation with standard confocal microscopy, energy-looping nanoparticles (ELNPs) are imaged in cultured mammalian cells and through brain tissue without autofluorescence. The 1 mm imaging depths and 2 μm feature sizes are comparable to those demonstrated by state-of-the-art multiphoton techniques, illustrating that ELNPs are a promising class of NIR probes for high-fidelity visualization in cells and tissue.
Delin, Geoffrey N.; Risser, Dennis W.
2007-01-01
Increased demands on water resources by a growing population and recent droughts have raised awareness about the adequacy of ground-water resources in humid areas of the United States. The spatial and temporal variability of ground-water recharge are key factors that need to be quantified to determine the sustainability of ground-water resources. Ground-water recharge is defined herein as the entry into the saturated zone of water made available at the water-table surface, together with the associated flow away from the water table within the saturated zone (Freeze and Cherry, 1979). In response to the need for better estimates of ground-water recharge, the Ground-Water Resources Program (GWRP) of the U.S. Geological Survey (USGS) began an initiative in 2003 to estimate ground-water recharge rates in the relatively humid areas of the United States.
do N Varella, Márcio T; Arasaki, Yasuki; Ushiyama, Hiroshi; Takatsuka, Kazuo; Wang, Kwanghsi; McKoy, Vincent
2007-02-07
The authors report on studies of time-resolved photoelectron spectra of intramolecular proton transfer in the ground state of chloromalonaldehyde, employing ab initio photoionization matrix elements and effective potential surfaces of reduced dimensionality, wherein the couplings of proton motion to the other molecular vibrational modes are embedded by averaging over classical trajectories. In the simulations, population is transferred from the vibrational ground state to vibrationally hot wave packets by pumping to an excited electronic state and dumping with a time-delayed pulse. These pump-dump-probe simulations demonstrate that the time-resolved photoelectron spectra track proton transfer in the electronic ground state well and, furthermore, that the geometry dependence of the matrix elements enhances the tracking compared with signals obtained with the Condon approximation. Photoelectron kinetic energy distributions arising from wave packets localized in different basins are also distinguishable and could be understood, as expected, on the basis of the strength of the optical couplings in different regions of the ground state potential surface and the Franck-Condon overlaps of the ground state wave packets with the vibrational eigenstates of the ion potential surface.
Semistable extremal ground states for nonlinear evolution equations in unbounded domains
NASA Astrophysics Data System (ADS)
Rodríguez-Bernal, Aníbal; Vidal-López, Alejandro
2008-02-01
In this paper we show that dissipative reaction-diffusion equations in unbounded domains posses extremal semistable ground states equilibria, which bound asymptotically the global dynamics. Uniqueness of such positive ground state and their approximation by extremal equilibria in bounded domains is also studied. The results are then applied to the important case of logistic equations.
NASA Astrophysics Data System (ADS)
de, Rume; Madjet, Mohamed; Chakraborty, Himadri
2013-05-01
We perform a detailed study of the ground state electronic structure of a two-layer fullerene onion molecule C60@C240. Calculations are carried out in a quantum mechanical framework of local density approximation (LDA) where the onion's ion-core of sixty C4+ ions from C60 and two hundred and forty of those from C240 is smeared into a classical jellium distribution. Significant inter-fullerene mixing between the bands of single-node radial symmetry, the π-bands, is found. We then compute the photoionization from all the levels of the system using a time-dependent version of LDA at photon energies where the ionization is dominated by the inter-layer hybridization of collective plasmon resonances. It is determined, by comparing the isolated fullerene cross sections with the cross section of the onion system for both π and σ (having nodeless radial waves) symmetry, that the π-band mixing is predominantly responsible for the production of plasmon hybrids. Supported by NSF and DOE.
NASA Astrophysics Data System (ADS)
Poklonski, N. A.; Vyrko, S. A.; Poklonskaya, O. N.; Kovalev, A. I.; Zabrodskii, A. G.
2016-06-01
A quasi-classical model of ionization equilibrium in the p-type diamond between hydrogen-like acceptors (boron atoms which substitute carbon atoms in the crystal lattice) and holes in the valence band (v-band) is proposed. The model is applicable on the insulator side of the insulator-metal concentration phase transition (Mott transition) in p-Dia:B crystals. The densities of the spatial distributions of impurity atoms (acceptors and donors) and of holes in the crystal are considered to be Poissonian, and the fluctuations of their electrostatic potential energy are considered to be Gaussian. The model accounts for the decrease in thermal ionization energy of boron atoms with increasing concentration, as well as for electrostatic fluctuations due to the Coulomb interaction limited to two nearest point charges (impurity ions and holes). The mobility edge of holes in the v-band is assumed to be equal to the sum of the threshold energy for diffusion percolation and the exchange energy of the holes. On the basis of the virial theorem, the temperature Tj is determined, in the vicinity of which the dc band-like conductivity of holes in the v-band is approximately equal to the hopping conductivity of holes via the boron atoms. For compensation ratio (hydrogen-like donor to acceptor concentration ratio) K ≈ 0.15 and temperature Tj, the concentration of "free" holes in the v-band and their jumping (turbulent) drift mobility are calculated. Dependence of the differential energy of thermal ionization of boron atoms (at the temperature 3Tj/2) as a function of their concentration N is calculated. The estimates of the extrapolated into the temperature region close to Tj hopping drift mobility of holes hopping from the boron atoms in the charge states (0) to the boron atoms in the charge states (-1) are given. Calculations based on the model show good agreement with electrical conductivity and Hall effect measurements for p-type diamond with boron atom concentrations in the
Energy band gap and spectroscopic studies in Mn{sub 1-x}Cu{sub x}WO{sub 4} (0 ≤ x ≤ 0.125)
DOE Office of Scientific and Technical Information (OSTI.GOV)
Mal, Priyanath; Rambabu, P.; Turpu, G. R.
2016-05-06
A study on the effect of nonmagnetic Cu{sup 2+} substitution at Mn{sup 2+} site on the structural and energy band gap of the MnWO{sub 4} is reported. Convenient solid state reaction route has been adopted for the synthesis of Mn{sub 1-x}Cu{sub x}WO{sub 4}. X-ray diffraction (XRD) pattern showed high crystalline quality of the prepared samples. Raman spectroscopic studies were carried out to understand the structural aspects of the doping. 15 Raman active modes were identified out of 18, predicted for wolframite type monoclinic structure of MnWO{sub 4}. UV-visible diffuse reflectance spectra were recorded and analyzed to get energy band gapmore » of the studied system and are found in the range of 2.5 eV to 2.04 eV with a systematic decrease with the increase in Cu{sup 2+} concentration. Energy band gap values are verified by Density Functional Theory calculations based on projector augmented wave (PAW) method. The calculated values are in good agreement with the experimental data.« less
Dissociative recombination of the ground state of N2(+)
NASA Technical Reports Server (NTRS)
Guberman, Steven L.
1991-01-01
Large-scale calculations of the dissociative recombination cross sections and rates for the v = 0 level of the N2(+) ground state are reported, and the important role played by vibrationally excited Rydberg states lying both below and above the v = 0 level of the ion is demonstrated. The large-scale electronic wave function calculations were done using triple zeta plus polarization nuclear-centered-valence Gaussian basis sets. The electronic widths were obtained using smaller wave functions, and the cross sections were calculated on the basis of the multichannel quantum defect theory. The DR rate is calculated at 1.6 x 10 to the -7th x (Te/300) to the -0.37 cu cm/sec for Te in the range of 100 to 1000 K, and is found to be in excellent agreement with prior microwave afterglow experiments but in disagreement with recent merged beam results. It is inferred that the dominant mechanism for DR imparts sufficient energy to the product atoms to allow for escape from the Martian atmosphere.
Kowalski, Karol
2009-05-21
In this article we discuss the problem of proper balancing of the noniterative corrections to the ground- and excited-state energies obtained with approximate coupled cluster (CC) and equation-of-motion CC (EOMCC) approaches. It is demonstrated that for a class of excited states dominated by single excitations and for states with medium doubly excited component, the newly introduced nested variant of the method of moments of CC equations provides mathematically rigorous way of balancing the ground- and excited-state correlation effects. The resulting noniterative methodology accounting for the effect of triples is tested using its parallel implementation on the systems, for which iterative CC/EOMCC calculations with full inclusion of triply excited configurations or their most important subset are numerically feasible.
An Accurate New Potential Function for Ground-State X{e}_2 from UV and Virial Coefficient Data
NASA Astrophysics Data System (ADS)
Le Roy, Robert J.; Mackie, J. Cameron; Chandrasekhar, Pragna
2011-06-01
Determining accurate analytic pair potentials for rare gas dimers has been a longstanding goal in molecular physics. However, most potential energy functions reported to date fail to optimally represent the available spectroscopic data, in spite of the fact that such data provide constraints of unparalleled precision on the attractive potential energy wells of these species. A recent study of ArXe showed that it is a straightforward matter to combine multi-isotopologue spectroscopic data (in that case, microwave, and high resolution UV measurements) and virial coefficients in a direct fit to obtain a flexible analytic potential function that incorporates the theoretically predicted damped inverse-power long-range behaviour. The present work reports the application of this approach to Xe_2, with a direct fit to high resolution rotationally resolved UV emission data for v''=0 and 1, band head data for v''=0-9, and virial coefficient data for T=165-950 K being used to obtain an accurate new potential energy function for the ground state of this Van der Waals molecule. Analogous results for other rare-gas pairs will also be presented, as time permits. L. Piticco, F. Merkt, A.A. Cholewinski, F.R. McCourt and R.J. Le Roy, J. Mol. Spectrosc. 264, 83 (2010). A. Wüest and K.G. Bruin and F. Merkt, Can. J. Chem. 82, 750 (2004). D.E. Freeman, K. Yoshino, and Y. Tanaka, J. Chem. Phys. 61, 4880 (1974). J.H. Dymond, K.N. Marsh, R.C. Wilhoit and K.C. Wong, in Landold-Börnstein, New Series, Group IV, edited by M. Frenkel and K.N. Marsh, Vol. 21 (2003).
NASA Astrophysics Data System (ADS)
Fatollahi, Amir H.; Khorrami, Mohammad; Shariati, Ahmad; Aghamohammadi, Amir
2011-04-01
A complete classification is given for one-dimensional chains with nearest-neighbor interactions having two states in each site, for which a matrix product ground state exists. The Hamiltonians and their corresponding matrix product ground states are explicitly obtained.
Examining the Displacement of Energy during Formation of Shear Bands
NASA Astrophysics Data System (ADS)
Hernandez, M.; Hilley, G. E.
2011-12-01
M.X. Hernandez, G. Hilley Department of Geological and Environmental Sciences, Stanford University, Stanford, CA This study has originated from an experimental (sandbox) setting that we have previously used to document the link between the kinematics and dynamics of deforming sand in the verge of frictional failure. Our initial experimental setting included a load control system that allowed us to track the changes in load, that when applied to the sand, deform and generate individual shear bands or localized faults. Over the course of earlier experiments, three cameras located at different positions outside the sandbox monitored the movement throughout the run. This current stage of analysis includes using computer programs such as QuickTime to create image sequences of the shear band formation, and Microsoft Excel to visually graph and plot each data sequence. This allows us to investigate the correlation between changes in work measured within our experiments, the construction of topography, slip along shear bands, and the creation of new shear bands. We observed that the measured load generally increased during the experiment to maintain a constant displacement rate as the sand wedge thickened and modeled topography increased. Superposed on this trend were periodic drops in load that appeared temporally coincident with the formation of shear bands in the sand. Using the time series of the loads applied during the experiment, changes in the position of the backstop over time, and the loads measured before, during, and after the time of each shear band formation, we are examining the fraction of the apples work that is absorbed by friction and shear band formation, and what fraction of the apples work is expended in increasing the potential energy of the thickening sand wedge. Our results indicate that before the formation of a continuous shear band, the rate of work done on the sand by the experimental apparatus decreases. This may suggest that once formed, work
Experimental linear-optics simulation of ground-state of an Ising spin chain.
Xue, Peng; Zhan, Xian; Bian, Zhihao
2017-05-19
We experimentally demonstrate a photonic quantum simulator: by using a two-spin Ising chain (an isolated dimer) as an example, we encode the wavefunction of the ground state with a pair of entangled photons. The effect of magnetic fields, leading to a critical modification of the correlation between two spins, can be simulated by just local operations. With the ratio of simulated magnetic fields and coupling strength increasing, the ground state of the system changes from a product state to an entangled state and back to another product state. The simulated ground states can be distinguished and the transformations between them can be observed by measuring correlations between photons. This simulation of the Ising model with linear quantum optics opens the door to the future studies which connect quantum information and condensed matter physics.
NASA Astrophysics Data System (ADS)
Chew, Kathryn; Vealey, Zachary; Vaccaro, Patrick
2015-06-01
The vibrational and isotopic dependence of the hindered (tunneling-mediated) proton-transfer reaction taking place in the ground electronic state ( X1{A}1) of monodeuterated tropolone (TrOD) has been explored under ambient (bulk-gas) conditions by applying two-color variants of resonant four-wave mixing (RFWM) spectroscopy in conjunction with polarization-resolved detection schemes designed to alleviate spectral complexity and facilitate rovibrational assignments. Full rotation-tunneling analyses of high-resolution spectral profiles acquired for the fundamental and first-overtone bands of a reaction-promoting O-D\\cdotsO deformation/ring-breathing mode, νb{36}(a1), were performed, thereby extracting refined structural and dynamical information that affords benchmarks for the quantitative interpretation of tunneling-induced signatures found in long-range scans of X1{A}1 vibrational levels residing below Etilde{X}vib = 1700 wn}. Observed kinetic isotope effects, which reflect changes in both reaction kinematics and vibrational displacements, will be discussed, with high-level quantum-chemical calculations serving to elucidate state-resolved propensities for proton transfer in TrOH and TrOD.
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.
Rotational band properties of 173W
NASA Astrophysics Data System (ADS)
Wang, H. X.; Zhang, Y. H.; Zhou, X. H.; Liu, M. L.; Ding, B.; Li, G. S.; Hua, W.; Zhou, H. B.; Guo, S.; Qiang, Y. H.; Oshima, M.; Koizumi, M.; Toh, Y.; Kimura, A.; Harada, H.; Furutaka, K.; Kitatani, F.; Nakamura, S.; Hatsukawa, Y.; Ohta, M.; Hara, K.; Kin, T.; Meng, J.
2012-10-01
High-spin states in 173W have been studied using the 150Nd(28Si,5n)173W reaction at beam energies of 135 and 140 MeV. The previously known bands associated with the 7/2+[633], 5/2-[512], and 1/2-[521] configurations are extended significantly, and the unfavored signature branch of the 1/2-[521] band is established for the first time. The band properties, such as level spacings, band-crossing frequencies, alignment gains, and signature splittings, are discussed with an emphasis on the low-spin signature inversion observed in the 5/2-[512] band. By comparing the experimental B(M1)/B(E2) ratios with the theoretical values, we conclude that the configuration of the 5/2-[512] band is quite pure at low spins without appreciable admixture of the 5/2-[523] orbit, in conflict with the particle rotor model calculated results.
Excitonic spectra and energy band structure of ZnAl2Se4 crystals
NASA Astrophysics Data System (ADS)
Syrbu, N. N.; Zalamai, V. V.; Tiron, A. V.; Tiginyanu, I. M.
2015-11-01
Absorption, reflection and wavelength modulated reflection spectra were investigated in ZnAl2Se4 crystals. The energy positions of ground and excited states for three excitonic series (А, В and С) were determined. The main parameters of excitons and more precise values of energy intervals V1(Γ7)-C1(Γ6), V2(Γ6)-C1(Γ6), and V3(Γ7)-C1(Γ6) were estimated. Values of splitting due to crystal field and spin-orbital interaction were calculated. Effective masses of electrons (mC1∗) and holes (mV1∗, mV2∗, mV3∗) were estimated. Reflection spectra contours in excitonic region were calculated using dispersion equations. Optical functions for E > Eg from measured reflection spectra were assigned on the base of Kramers-Kronig relations.
Band structure effects in the energy loss of low-energy protons and deuterons in thin films of Pt
NASA Astrophysics Data System (ADS)
Celedón, C. E.; Sánchez, E. A.; Salazar Alarcón, L.; Guimpel, J.; Cortés, A.; Vargas, P.; Arista, N. R.
2015-10-01
We have investigated experimentally and by computer simulations the energy-loss and angular distribution of low energy (E < 10 keV) protons and deuterons transmitted through thin polycrystalline platinum films. The experimental results show significant deviations from the expected velocity dependence of the stopping power in the range of very low energies with respect to the predictions of the Density Functional Theory for a jellium model. This behavior is similar to those observed in other transition metals such as Cu, Ag and Au, but different from the linear dependence recently observed in another transition metal, Pd, which belongs to the same Group of Pt in the Periodic Table. These differences are analyzed in term of the properties of the electronic bands corresponding to Pt and Pd, represented in terms of the corresponding density of states. The present experiments include also a detailed study of the angular dependence of the energy loss and the angular distributions of transmitted protons and deuterons. The results are compared with computer simulations based on the Monte Carlo method and with a theoretical model that evaluates the contributions of elastic collisions, path length effects in the inelastic energy losses, and the effects of the foil roughness. The results of the analysis obtained from these various approaches provide a consistent and comprehensive description of the experimental findings.
Superconducting transitions in flat-band systems
Iglovikov, V. I.; Hébert, F.; Grémaud, B.; ...
2014-09-11
The physics of strongly correlated quantum particles within a flat band was originally explored as a route to itinerant ferromagnetism and, indeed, a celebrated theorem by Lieb rigorously establishes that the ground state of the repulsive Hubbard model on a bipartite lattice with unequal number of sites in each sublattice must have nonzero spin S at half-filling. Recently, there has been interest in Lieb geometries due to the possibility of novel topological insulator, nematic, and Bose-Einstein condensed (BEC) phases. In this paper, we extend the understanding of the attractive Hubbard model on the Lieb lattice by using Determinant Quantum Montemore » Carlo to study real space charge and pair correlation functions not addressed by the Lieb theorems. Specifically, our results show unusual charge and charge transfer signatures within the flat band, and a reduction in pairing order at ρ = 2/3 and ρ = 4/3, the points at which the flat band is first occupied and then completely filled. Lastly, we compare our results to the case of flat bands in the Kagome lattice and demonstrate that the behavior observed in the two cases is rather different.« less
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.
Arsenic in ground water of the United States: occurrence and geochemistry
Welch, Alan H.; Westjohn, D.B.; Helsel, Dennis R.; Wanty, Richard B.
2000-01-01
Concentrations of naturally occurring arsenic in ground water vary regionally due to a combination of climate and geology. Although slightly less than half of 30,000 arsenic analyses of ground water in the United States were 1 μg/L, about 10% exceeded 10 μg/L. At a broad regional scale, arsenic concentrations exceeding 10 μg/L appear to be more frequently observed in the western United States than in the eastern half. Arsenic concentrations in ground water of the Appalachian Highlands and the Atlantic Plain generally are very low ( 1 μg/L). Concentrations are somewhat greater in the Interior Plains and the Rocky Mountain System. Investigations of ground water in New England, Michigan, Minnesota, South Dakota, Oklahoma, and Wisconsin within the last decade suggest that arsenic concentrations exceeding 10 μg/L are more widespread and common than previously recognized.Arsenic release from iron oxide appears to be the most common cause of widespread arsenic concentrations exceeding 10 μg/L in ground water. This can occur in response to different geochemical conditions, including release of arsenic to ground water through reaction of iron oxide with either natural or anthropogenic (i.e., petroleum products) organic carbon. Iron oxide also can release arsenic to alkaline ground water, such as that found in some felsic volcanic rocks and alkaline aquifers of the western United States. Sulfide minerals are both a source and sink for arsenic. Geothermal water and high evaporation rates also are associated with arsenic concentrations 10g/L in ground and surface water, particularly in the west.Arsenic release from iron oxide appears to be the most common cause of widespread arsenic concentrations exceeding 10 µg/L a ground water. This can occur in response to different geochemical conditions, including release of arsenic to ground water through reaction of iron oxide with either natural or anthropogenic (i.e., petroleum products) organic carbon. Iron oxide also can
Energy transport in weakly nonlinear wave systems with narrow frequency band excitation.
Kartashova, Elena
2012-10-01
A novel discrete model (D model) is presented describing nonlinear wave interactions in systems with small and moderate nonlinearity under narrow frequency band excitation. It integrates in a single theoretical frame two mechanisms of energy transport between modes, namely, intermittency and energy cascade, and gives the conditions under which each regime will take place. Conditions for the formation of a cascade, cascade direction, conditions for cascade termination, etc., are given and depend strongly on the choice of excitation parameters. The energy spectra of a cascade may be computed, yielding discrete and continuous energy spectra. The model does not require statistical assumptions, as all effects are derived from the interaction of distinct modes. In the example given-surface water waves with dispersion function ω(2)=gk and small nonlinearity-the D model predicts asymmetrical growth of side-bands for Benjamin-Feir instability, while the transition from discrete to continuous energy spectrum, excitation parameters properly chosen, yields the saturated Phillips' power spectrum ~g(2)ω(-5). The D model can be applied to the experimental and theoretical study of numerous wave systems appearing in hydrodynamics, nonlinear optics, electrodynamics, plasma, convection theory, etc.
The valence-fluctuating ground state of plutonium
Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; ...
2015-07-10
A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed bymore » valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.« less
NASA Astrophysics Data System (ADS)
Liu, Jie; Shi, Mengchao; Mo, Pinghui; Lu, Jiwu
2018-05-01
Using fully first-principles non-collinear self-consistent field density functional theory (DFT) calculations with relativistic spin-orbital coupling effects, we show that, by applying an out-of-plane electrical field on a free-standing two-dimensional chromium tri-iodide (CrI3) ferromagnetic monolayer, the Néel-type magnetic Skyrmion spin configurations become more energetically-favorable than the ferromagnetic spin configurations. It is revealed that the topologically-protected Skyrmion ground state is caused by the breaking of inversion symmetry, which induces the non-trivial Dzyaloshinskii-Moriya interaction (DMI) and the energetically-favorable spin-canting configuration. Combining the ferromagnetic and the magnetic Skyrmion ground states, it is shown that 4-level data can be stored in a single monolayer-based spintronic device, which is of practical interests to realize the next-generation energy-efficient quaternary logic devices and multilevel memory devices.
The 75As(n,2n) Cross Sections into the 74As Isomer and Ground State
DOE Office of Scientific and Technical Information (OSTI.GOV)
Younes, W; Garrett, P E; Becker, J A
2003-06-30
The {sup 75}As(n, 2n) cross section for the population of the T{sub 1/2} = 26.8-ns isomer at E{sub x} = 259.3 keV in {sup 74}As has been measured as a function of incident neutron energy, from threshold to E{sub n} = 20 MeV. The cross section was measured using the GEANIE spectrometer at LANSCE/WNR. For convenience, the {sup 75}As(n, 2n) population cross section for the {sup 74}As ground state has been deduced as the difference between the previously-known (n, 2n) reaction cross section and the newly measured {sup 75}As(n, 2n){sup 74}As{sup m} cross section. The (n, 2n) reaction, ground-state, andmore » isomer population cross sections are tabulated in this paper.« less
Band-Like Behavior of Localized States of Metal Silicide Precipitate in Silicon
NASA Astrophysics Data System (ADS)
Bondarenko, Anton; Vyvenko, Oleg
2018-03-01
Deep-level transient spectroscopy (DLTS) investigations of energy levels of charge-carrier traps associated with precipitates of metal silicide often show that they behave not like localized monoenergetic traps but as a continuous density of allowed states in the bandgap with fast carrier exchange between these states, so-called band-like behavior. This kind of behavior was ascribed to the dislocation loop bounding the platelet, which in addition exhibits an attractive potential caused by long-range elastic strain. In previous works, the presence of the dislocation-related deformation potential in combination with the external electric field of the Schottky diode was included to obtain a reasonable fit of the proposed model to experimental data. Another well-known particular property of extended defects—the presence of their own strong electric field in their vicinity that is manifested in the logarithmic kinetics of electron capture—was not taken into account. We derive herein a theoretical model that takes into account both the external electric field and the intrinsic electric field of dislocation self-charge as well as its deformation potential, which leads to strong temporal variation of the activation energy during charge-carrier emission. We performed numerical simulations of the DLTS spectra based on such a model for a monoenergetic trap, finding excellent agreement with available experimental data.
Diamond /111/ studied by electron energy loss spectroscopy in the characteristic loss region
NASA Technical Reports Server (NTRS)
Pepper, S. V.
1982-01-01
Unoccupied surface states on diamond (111) annealed at greater than 900 C are studied by electron energy loss spectroscopy with valence band excitation. A feature found at 2.1 eV loss energy is attributed to an excitation from occupied surface states into unoccupied surface states of energy within the bulk band gap. A surface band gap of approximately 1 eV is estimated. This result supports a previous suggestion for unoccupied band gap states based on core level energy loss spectroscopy. Using the valence band excitation energy loss spectrosocpy, it is also suggested that hydrogen is removed from the as-polished diamond surface by a Menzel-Gomer-Redhead mechanism.
Ground-state properties of neutron-rich Mg isotopes
NASA Astrophysics Data System (ADS)
Watanabe, S.; Minomo, K.; Shimada, M.; Tagami, S.; Kimura, M.; Takechi, M.; Fukuda, M.; Nishimura, D.; Suzuki, T.; Matsumoto, T.; Shimizu, Y. R.; Yahiro, M.
2014-04-01
We analyze recently measured total reaction cross sections for 24-38Mg isotopes incident on 12C targets at 240 MeV/nucleon by using the folding model and antisymmetrized molecular dynamics (AMD). The folding model well reproduces the measured reaction cross sections, when the projectile densities are evaluated by the deformed Woods-Saxon (def-WS) model with AMD deformation. Matter radii of 24-38Mg are then deduced from the measured reaction cross sections by fine tuning the parameters of the def-WS model. The deduced matter radii are largely enhanced by nuclear deformation. Fully microscopic AMD calculations with no free parameter well reproduce the deduced matter radii for 24-36Mg, but still considerably underestimate them for 37,38Mg. The large matter radii suggest that 37,38Mg are candidates for deformed halo nucleus. AMD also reproduces other existing measured ground-state properties (spin parity, total binding energy, and one-neutron separation energy) of Mg isotopes. Neutron-number (N) dependence of deformation parameter is predicted by AMD. Large deformation is seen from 31Mg with N =19 to a drip-line nucleus 40Mg with N =28, indicating that both the N =20 and 28 magicities disappear. N dependence of neutron skin thickness is also predicted by AMD.
A Rigorous Investigation on the Ground State of the Penson-Kolb Model
NASA Astrophysics Data System (ADS)
Yang, Kai-Hua; Tian, Guang-Shan; Han, Ru-Qi
2003-05-01
By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model. However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q = 0. Our results support the equivalence between these models. The project partially supported by the Special Funds for Major State Basic Research Projects (G20000365) and National Natural Science Foundation of China under Grant No. 10174002
Emission coefficients for the OH Meinel band system; calculations and nightglow comparisons
NASA Astrophysics Data System (ADS)
Slanger, T. G.
2016-12-01
The OH Meinel band system is an extensive series of bands that are transitions between the vibrational levels of the X2Π ground-state of the molecule. The exothermicity of the source reaction is sufficient to populate up to OH(v = 9), and in fact the nascent reaction puts most of the product into that level. Subsequently, relaxation of the population to lower levels takes place via collisions with the ambient atmosphere and radiation within the OH(v) manifold. Considerable effort has been spent in determining the emission coefficients of the OH Meinel band system. This emission is a prominent feature of the terrestrial nightglow, and because it is relatively intense, there have been numerous investigations, generally based on ground-based instrumentation. The very exothermic source reaction, H + O3 → OH(v) + O2, results in the production of vibrationally and rotationally hot OH(v), and leads to a great number of OH emission lines, covering a wide spectral range, 500-2000 nm. The full range of energy-accessible OH vibrational levels, up to v = 9, is produced in the reaction, and in this presentation we make the case that it is essential to simultaneously measure as many OH bands as possible, to retrieve the maximum amount of spectroscopic and dynamic information. In order to do so, we must agree on the emission coefficients (A-factors) associated with the individual OH bands, and this determination has presented problems in the past. A major advance in the study of atmospheric OH Meinel band emission took place when astronomical sky spectra were utilized to record all accessible OH bands simultaneously, from Mauna Kea [Cosby and Slanger, 2007]. Subsequently, similar studies were undertaken at the VLT [Noll et al. 2015 a,b], and at the GIANO-TNG [Oliva et al., 2015]. With these intensity-calibrated spectra, it becomes possible to compare the OH optical data with sets of A-factor calculations that have been presented over the years [Mies, 1974; Turnbull and Lowe
NASA Astrophysics Data System (ADS)
Hajgató, B.; Szieberth, D.; Geerlings, P.; De Proft, F.; Deleuze, M. S.
2009-12-01
A benchmark theoretical study of the electronic ground state and of the vertical and adiabatic singlet-triplet (ST) excitation energies of benzene (n =1) and n-acenes (C4n+2H2n+4) ranging from naphthalene (n =2) to heptacene (n =7) is presented, on the ground of single- and multireference calculations based on restricted or unrestricted zero-order wave functions. High-level and large scale treatments of electronic correlation in the ground state are found to be necessary for compensating giant but unphysical symmetry-breaking effects in unrestricted single-reference treatments. The composition of multiconfigurational wave functions, the topologies of natural orbitals in symmetry-unrestricted CASSCF calculations, the T1 diagnostics of coupled cluster theory, and further energy-based criteria demonstrate that all investigated systems exhibit a A1g singlet closed-shell electronic ground state. Singlet-triplet (S0-T1) energy gaps can therefore be very accurately determined by applying the principles of a focal point analysis onto the results of a series of single-point and symmetry-restricted calculations employing correlation consistent cc-pVXZ basis sets (X=D, T, Q, 5) and single-reference methods [HF, MP2, MP3, MP4SDQ, CCSD, CCSD(T)] of improving quality. According to our best estimates, which amount to a dual extrapolation of energy differences to the level of coupled cluster theory including single, double, and perturbative estimates of connected triple excitations [CCSD(T)] in the limit of an asymptotically complete basis set (cc-pV∞Z), the S0-T1 vertical excitation energies of benzene (n =1) and n-acenes (n =2-7) amount to 100.79, 76.28, 56.97, 40.69, 31.51, 22.96, and 18.16 kcal/mol, respectively. Values of 87.02, 62.87, 46.22, 32.23, 24.19, 16.79, and 12.56 kcal/mol are correspondingly obtained at the CCSD(T)/cc-pV∞Z level for the S0-T1 adiabatic excitation energies, upon including B3LYP/cc-PVTZ corrections for zero-point vibrational energies. In line with
An LDA+U study of the photoemission spectra of ground state phase of americium and curium
NASA Astrophysics Data System (ADS)
Islam, Md; Ray, Asok
2009-03-01
We have investigated the photoemission spectra and other ground state properties such as equilibrium volume and bulk modulus of dhcp americium and the density of states and magnetic properties of dhcp curium using LDA+U method. Our calculations show that spin polarized americium is energetically favorable but spin degenerate configuration produces experimental quantities much better than that calculated using spin polarized configuration. The DOS calculated using LDA+U with both non-magnetic and spin polarized configurations is compared and the non-magnetic DOS is shown to be in good agreement with experimental photoemission spectra when U=4.5 eV. In spin polarized case, U is observed to increase the splitting between occupied and unoccupied bands by enhancing Stoner parameter. The results are shown to be in good agreement with that calculated using dynamical mean field theory for these two heavy actinides. For curium, exchange interaction appears to play the dominant role in its magnetic stability.
Ground-state cooling of a carbon nanomechanical resonator by spin-polarized current.
Stadler, P; Belzig, W; Rastelli, G
2014-07-25
We study the nonequilibrium steady state of a mechanical resonator in the quantum regime realized by a suspended carbon nanotube quantum dot in contact with two ferromagnets. Because of the spin-orbit interaction and/or an external magnetic field gradient, the spin on the dot couples directly to the flexural eigenmodes. Accordingly, the nanomechanical motion induces inelastic spin flips of the tunneling electrons. A spin-polarized current at finite bias voltage causes either heating or active cooling of the mechanical modes. We show that maximal cooling is achieved at resonant transport when the energy splitting between two dot levels of opposite spin equals the vibrational frequency. Even for weak electron-resonator coupling and moderate polarizations we can achieve ground-state cooling with a temperature of the leads, for instance, of T = 10 ω.
The first-principles investigations on magnetic ground-state in Sm-doped phenanthrene
NASA Astrophysics Data System (ADS)
Han, Jia-Xing; Zhong, Guo-Hua; Wang, Xiao-Hui; Chen, Xiao-Jia; Lin, Hai-Qing
2017-05-01
Based on the density functional theory plus the effective Coulomb repulsion U, we have investigated the crystal structure, electronic properties and magnetic characteristics in Sm-doped phenanthrene, recently characterized as a superconductor with Tc˜5 -6 Kelvin. Calculated total energies of different magnetic states indicate that Sm-doped phenanthrene is stable at the ferromagnetic ground-state. Considered the strong electronic correlations effect due to the intercalation of Sm-4f electrons, we found that the Sm-4f contributes to the Fermi surface together with C-2p, which is different from K-doped phenanthrene. Compared with alkali-metal-doped phenanthrene, Sm atom has larger local magnetic moment, which suppresses the superconductivity in conventional superconductors. Our results indicate that the electron-electron correlations play an important role in superconductivity of Sm-doped phenanthrene.
Nanoscale charge distribution and energy band modification in defect-patterned graphene.
Wang, Shengnan; Wang, Rui; Wang, Xiaowei; Zhang, Dongdong; Qiu, Xiaohui
2012-04-21
Defects were introduced precisely to exfoliated graphene (G) sheets on a SiO(2)/n(+) Si substrate to modulate the local energy band structure and the electron pathway using solution-phase oxidation followed by thermal reduction. The resulting nanoscale charge distribution and band gap modification were investigated by electrostatic force microscopy and spectroscopy. A transition phase with coexisting submicron-sized metallic and insulating regions in the moderately oxidized monolayer graphene were visualized and measured directly. It was determined that the delocalization of electrons/holes in a graphene "island" is confined by the surrounding defective C-O matrix, which acts as an energy barrier for mobile charge carriers. In contrast to the irreversible structural variations caused by the oxidation process, the electrical properties of graphene can be restored by annealing. The defect-patterned graphene and graphene oxide heterojunctions were further characterized by electrical transport measurement.
Strategic Energy Management Plan for the Santa Ynez Band of Chumash Indians
DOE Office of Scientific and Technical Information (OSTI.GOV)
Davenport, Lars; Smythe, Louisa; Sarquilla, Lindsey
2015-03-27
This plan outlines the Santa Ynez Band of Chumash Indians’ comprehensive energy management strategy including an assessment of current practices, a commitment to improving energy performance and reducing overall energy use, and recommended actions to achieve these goals. Vision Statement The primary objective of the Strategic Energy Management Plan is to implement energy efficiency, energy security, conservation, education, and renewable energy projects that align with the economic goals and cultural values of the community to improve the health and welfare of the tribe. The intended outcomes of implementing the energy plan include job creation, capacity building, and reduced energy costsmore » for tribal community members, and tribal operations. By encouraging energy independence and local power production the plan will promote self-sufficiency. Mission & Objectives The Strategic Energy Plan will provide information and suggestions to guide tribal decision-making and provide a foundation for effective management of energy resources within the Santa Ynez Band of Chumash Indians (SYBCI) community. The objectives of developing this plan include; Assess current energy demand and costs of all tribal enterprises, offices, and facilities; Provide a baseline assessment of the SYBCI’s energy resources so that future progress can be clearly and consistently measured, and current usage better understood; Project future energy demand; Establish a system for centralized, ongoing tracking and analysis of tribal energy data that is applicable across sectors, facilities, and activities; Develop a unifying vision that is consistent with the tribe’s long-term cultural, social, environmental, and economic goals; Identify and evaluate the potential of opportunities for development of long-term, cost effective energy sources, such as renewable energy, energy efficiency and conservation, and other feasible supply- and demand-side options; and Build the SYBCI’s capacity for
Properties of the superconducting state in a two-band model
NASA Astrophysics Data System (ADS)
Nicol, E. J.; Carbotte, J. P.
2005-02-01
Eliashberg theory is used to investigate the range of thermodynamic properties possible within a two-band model for s -wave superconductivity and to identify signatures of its two-band nature. We emphasize dimensionless BCS ratios [those for the energy gaps, the specific heat jump, and the negative of its slope near Tc , the thermodynamic critical field Hc(0) , and the normalized slopes of the critical field and the penetration depth near Tc ], which are no longer universal even in weak coupling. We also give results for temperature-dependent quantities, such as the penetration depth and the energy gap. Results are presented both for microscopic parameters appropriate to MgB2 and for variations away from these. Strong coupling corrections are identified and found to be significant. Analytic formulas are provided that show the role played by the anisotropy in coupling in some special limits. Particular emphasis is placed on small interband coupling and on the opposite limit of no diagonal coupling. The effect of impurity scattering is considered, particularly for the interband case.
Flat electronic bands in fractal-kagomé network and the effect of perturbation
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nandy, Atanu, E-mail: atanunandy1989@gmail.com; Chakrabarti, Arunava, E-mail: arunava-chakrabarti@yahoo.co.in
2016-05-06
We demonstrate an analytical prescription of demonstrating the flat band [FB] states in a fractal incorporated kagomé type network that can give rise to a countable infinity of flat non-dispersive eigenstates with a multitude of localization area. The onset of localization can, in principle, be delayed in space by an appropriate choice of energy regime. The length scale, at which the onset of localization for each mode occurs, can be tuned at will following the formalism developed within the framework of real space renormalization group. This scheme leads to an exact determination of energy eigenvalue for which one can havemore » dispersionless flat electronic bands. Furthermore, we have shown the effect ofuniform magnetic field for the same non-translationally invariant network model that has ultimately led to an‘apparent invisibility’ of such staggered localized states and to generate absolutely continuous sub-bands in the energy spectrum and again an interesting re-entrant behavior of those FB states.« less
Symmetry-breaking dynamics of the finite-size Lipkin-Meshkov-Glick model near ground state
NASA Astrophysics Data System (ADS)
Huang, Yi; Li, Tongcang; Yin, Zhang-qi
2018-01-01
We study the dynamics of the Lipkin-Meshkov-Glick (LMG) model with a finite number of spins. In the thermodynamic limit, the ground state of the LMG model with an isotropic Hamiltonian in the broken phase breaks to a mean-field ground state with a certain direction. However, when the spin number N is finite, the exact ground state is always unique and is not given by a classical mean-field ground state. Here, we prove that when N is large but finite, through a tiny external perturbation, a localized state which is close to a mean-field ground state can be prepared, which mimics spontaneous symmetry breaking. Also, we find the localized in-plane spin polarization oscillates with two different frequencies ˜O (1 /N ) , and the lifetime of the localized state is long enough to exhibit this oscillation. We numerically test the analytical results and find that they agree very well with each other. Finally, we link the phenomena to quantum time crystals and time quasicrystals.
NASA Astrophysics Data System (ADS)
Le, A. T.; Gross, Eisen C.; Hall, Gregory E.; Sears, Trevor J.
2018-07-01
We report the observation and analysis of spectra in part of the near-infrared spectrum of C2H, originating in rotational levels in the ground and lowest two excited bending vibrational levels of the ground X ˜ 2Σ+ state. In the analysis, we have combined present and previously reported high resolution spectroscopic data for the lower levels involved in the transitions to determine significantly improved molecular constants to describe the fine and hyperfine split rotational levels of the radical in the zero point, v2 = 1 and the 2Σ+ component of v2 = 2 . Two of the upper state vibronic levels involved had not been observed previously. The data and analysis indicate the electronic wavefunction character changes with bending vibrational excitation in the ground state and provide avenues for future measurements of reactivity of the radical as a function of vibrational excitation.
Characterization of the HSiN HNSi system in its electronic ground state
NASA Astrophysics Data System (ADS)
Lind, Maria C.; Pickard, Frank C.; Ingels, Justin B.; Paul, Ankan; Yamaguchi, Yukio; Schaefer, Henry F.
2009-03-01
The electronic ground states (X˜Σ+1) of HSiN, HNSi, and the transition state connecting the two isomers were systematically studied using configuration interaction with single and double (CISD) excitations, coupled cluster with single and double (CCSD) excitations, CCSD with perturbative triple corrections [CCSD(T)], multireference complete active space self-consistent field (CASSCF), and internally contracted multireference configuration interaction (ICMRCI) methods. The correlation-consistent polarized valence (cc-pVXZ), augmented correlation-consistent polarized valence (aug-cc-pVXZ) (X=T,Q,5), correlation-consistent polarized core-valence (cc-pCVYZ), and augmented correlation-consistent polarized core-valence (aug-cc-pCVYZ) (Y=T,Q) basis sets were used. Via focal point analyses, we confirmed the HNSi isomer as the global minimum on the ground state HSiN HNSi zero-point vibrational energy corrected surface and is predicted to lie 64.7kcalmol-1 (22640cm-1, 2.81eV) below the HSiN isomer. The barrier height for the forward isomerization reaction (HSiN→HNSi) is predicted to be 9.7kcalmol-1, while the barrier height for the reverse process (HNSi→HSiN) is determined to be 74.4kcalmol-1. The dipole moments of the HSiN and HNSi isomers are predicted to be 4.36 and 0.26D, respectively. The theoretical vibrational isotopic shifts for the HSiN/DSiN and HNSi/DNSi isotopomers are in strong agreement with the available experimental values. The dissociation energy for HSiN [HSiN(X˜Σ+1)→H(S2)+SiN(XΣ+2)] is predicted to be D0=59.6kcalmol-1, whereas the dissociation energy for HNSi [HNSi(X˜Σ+1)→H(S2)+NSi(XΣ+2)] is predicted to be D0=125.0kcalmol-1 at the CCSD(T)/aug-cc-pCVQZ level of theory. Anharmonic vibrational frequencies computed using second order vibrational perturbation theory are in good agreement with available matrix isolation experimental data for both HSiN and HNSi isomers root mean squared derivation (RMSD=9cm-1).
NASA Astrophysics Data System (ADS)
Watanabe, Shin; Minomo, Kosho; Shimada, Mitsuhiro; Tagami, Shingo; Kimura, Masaaki; Takechi, Maya; Fukuda, Mitsunori; Nishimura, Daiki; Suzuki, Takeshi; Matsumoto, Takuma; Shimizu, Yoshifumi R.; Yahiro, Masanobu
We analyze recently measured total reaction cross sections (σR) for 24-38Mg incident on 12C targets at 240 MeV/nucleon by using the microscopic framework based on the double folding model and antisymmetrized molecular dynamics (AMD). The framework reproduces not only the measured σR but also other existing measured ground-state properties of Mg Isotopes (spin parity, total binding energy, one-neutron separation energy, and 2+ and 4+ excitation energies) quite well. AMD predicts large deformation from 31Mg19 to a drip-line nucleus 40Mg28, indicating that both the N = 20 and 28 magicities disappear.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp; National Institute of Advanced Industrial Science and Technology; Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan
The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainlymore » consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.« less
Roecker, Caleb; Bernstein, Adam; Marleau, Peter; ...
2016-11-14
Cosmogenic high-energy neutrons are a ubiquitous, difficult to shield, poorly measured background. Above ground the high-energy neutron energy-dependent flux has been measured, with significantly varying results. Below ground, high-energy neutron fluxes are largely unmeasured. Here we present a reconstruction algorithm to unfold the incident neutron energy-dependent flux measured using the Multiplicity and Recoil Spectrometer (MARS), simulated test cases to verify the algorithm, and provide a new measurement of the above ground high-energy neutron energy-dependent flux with a detailed systematic uncertainty analysis. Uncertainty estimates are provided based upon the measurement statistics, the incident angular distribution, the surrounding environment of the Montemore » Carlo model, and the MARS triggering efficiency. Quantified systematic uncertainty is dominated by the assumed incident neutron angular distribution and surrounding environment of the Monte Carlo model. The energy-dependent neutron flux between 90 MeV and 400 MeV is reported. Between 90 MeV and 250 MeV the MARS results are comparable to previous Bonner sphere measurements. Over the total energy regime measured, the MARS result are located within the span of previous measurements. Lastly, these results demonstrate the feasibility of future below ground measurements with MARS.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Roecker, Caleb; Bernstein, Adam; Marleau, Peter
Cosmogenic high-energy neutrons are a ubiquitous, difficult to shield, poorly measured background. Above ground the high-energy neutron energy-dependent flux has been measured, with significantly varying results. Below ground, high-energy neutron fluxes are largely unmeasured. Here we present a reconstruction algorithm to unfold the incident neutron energy-dependent flux measured using the Multiplicity and Recoil Spectrometer (MARS), simulated test cases to verify the algorithm, and provide a new measurement of the above ground high-energy neutron energy-dependent flux with a detailed systematic uncertainty analysis. Uncertainty estimates are provided based upon the measurement statistics, the incident angular distribution, the surrounding environment of the Montemore » Carlo model, and the MARS triggering efficiency. Quantified systematic uncertainty is dominated by the assumed incident neutron angular distribution and surrounding environment of the Monte Carlo model. The energy-dependent neutron flux between 90 MeV and 400 MeV is reported. Between 90 MeV and 250 MeV the MARS results are comparable to previous Bonner sphere measurements. Over the total energy regime measured, the MARS result are located within the span of previous measurements. Lastly, these results demonstrate the feasibility of future below ground measurements with MARS.« less
NASA Astrophysics Data System (ADS)
Pal, Amrita; Arabnejad, Saeid; Yamashita, Koichi; Manzhos, Sergei
2018-05-01
C60 and C60 based molecules are efficient acceptors and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initio methods, those of solid C60, specifically its optical absorption properties, are not. We present a combined density functional theory-Density Functional Tight Binding (DFTB) study of the effect of solid state packing on the band structure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response time dependent-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshifts in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability can better reproduce the effect of C60 aggregation on optical absorption, specifically with a generalized gradient approximation functional, and may be more suited to study effects of molecular aggregation.