Spectroscopic studies on the active site of hydroperoxide lyase; the influence of detergents on its conformation.

PubMed

Noordermeer, M A; Veldink, G A; Vliegenthart, J F

2001-02-02

Expression of high quantities of alfalfa hydroperoxide lyase in Escherichia coli made it possible to study its active site and structure in more detail. Circular dichroism (CD) spectra showed that hydroperoxide lyase consists for about 75% of alpha-helices. Electron paramagnetic resonance (EPR) spectra confirmed its classification as a cytochrome P450 enzyme. The positive influence of detergents on the enzyme activity is paralleled by a spin state transition of the heme Fe(III) from low to high spin. EPR and CD spectra showed that detergents induce a subtle conformational change, which might result in improved substrate binding. Because hydroperoxide lyase is thought to be a membrane bound protein and detergents mimic a membrane environment, the more active, high spin form likely represents the in vivo conformation. Furthermore, the spin state appeared to be temperature-dependent, with the low spin state favored at low temperature. Point mutants of the highly conserved cysteine in domain D indicated that this residue might be involved in heme binding.

Spin textures on general surfaces of the correlated topological insulator SmB6

NASA Astrophysics Data System (ADS)

Baruselli, Pier Paolo; Vojta, Matthias

2016-05-01

Employing the k .p expansion for a family of tight-binding models for SmB6, we analytically compute topological surface states on a generic (l m n ) surface. We show how the Dirac-cone spin structure depends on model ingredients and on the angle θ between the surface normal and the main crystal axes. We apply the general theory to (001), (110), (111), and (210) surfaces, for which we provide concrete predictions for the spin pattern of surface states which we also compare with tight-binding results. As shown in previous work, the spin pattern on a (001 ) surface can be related to the value of mirror Chern numbers, and we explore the possibility of topological phase transitions between states with different mirror Chern numbers and the associated change of the spin structure of surface states. Such transitions may be accessed by varying either the hybridization between conduction and f electrons or the crystal-field splitting of the low-energy f multiplets, and we compute corresponding phase diagrams. Experimentally, chemical doping is a promising route to realize such transitions.

Signature of enhanced spin-orbit interaction in the magnetoresistance of LaTiO3/SrTiO3 interfaces on δ doping

NASA Astrophysics Data System (ADS)

Das, Shubhankar; Hossain, Z.; Budhani, R. C.

2016-09-01

We present a study of modulation of spin-orbit interaction (SOI) at the interface of LaTiO3/SrTiO3 by δ doping with an isostructural ferromagnetic perovskite LaCoO3. The sheet carrier density at the interface decreases exponentially with δ -doping thickness. We have explored that the spin-orbit scattering time (τs o) can be decreased by nearly three orders of magnitude, whereas the inelastic scattering time (τi) remains almost constant with δ -doping thickness. We have also observed that the τi varies almost inversely proportional to temperature and τs o remains insensitive to temperature, which suggest that the spin relaxation in these interfaces follows D'yakonov-Perel mechanism. The observed in-plane anisotropic magnetoresistance is attributed to the mixing of the spin-up and spin-down states of the d band at the Fermi level due to SOI.

Synthetic clock states generated in a Bose-Einstein condensate via continuous dynamical decoupling

NASA Astrophysics Data System (ADS)

Lundblad, Nathan; Trypogeorgos, Dimitrios; Valdes-Curiel, Ana; Marshall, Erin; Spielman, Ian

2017-04-01

Radiofrequency- or microwave-dressed states have been used in NV center and ion-trap experiments to extend coherence times, shielding qubits from magnetic field noise through a process known as continuous dynamical decoupling. Such field-insensitive dressed states, as applied in the context of ultracold neutral atoms, have applications related to the creation of novel phases of spin-orbit-coupled quantum matter. We present observations of such a protected dressed-state system in a Bose-Einstein condensate, including measurements of the dependence of the protection on rf coupling strength, and estimates of residual field sensitivities.

Ferrotoroidic ground state in a heterometallic {CrIIIDyIII6} complex displaying slow magnetic relaxation.

PubMed

Vignesh, Kuduva R; Soncini, Alessandro; Langley, Stuart K; Wernsdorfer, Wolfgang; Murray, Keith S; Rajaraman, Gopalan

2017-10-18

Toroidal quantum states are most promising for building quantum computing and information storage devices, as they are insensitive to homogeneous magnetic fields, but interact with charge and spin currents, allowing this moment to be manipulated purely by electrical means. Coupling molecular toroids into larger toroidal moments via ferrotoroidic interactions can be pivotal not only to enhance ground state toroidicity, but also to develop materials displaying ferrotoroidic ordered phases, which sustain linear magneto-electric coupling and multiferroic behavior. However, engineering ferrotoroidic coupling is known to be a challenging task. Here we have isolated a {Cr III Dy III 6 } complex that exhibits the much sought-after ferrotoroidic ground state with an enhanced toroidal moment, solely arising from intramolecular dipolar interactions. Moreover, a theoretical analysis of the observed sub-Kelvin zero-field hysteretic spin dynamics of {Cr III Dy III 6 } reveals the pivotal role played by ferrotoroidic states in slowing down the magnetic relaxation, in spite of large calculated single-ion quantum tunneling rates.

Resonance Raman study on the structure of the active sites of microsomal cytochrome P-450 isozymes LM2 and LM4.

PubMed

Hildebrandt, P; Greinert, R; Stier, A; Taniguchi, H

1989-12-08

The isozymes 2 and 4 of rabbit microsomal cytochrome P-450 (LM2, LM4) have been studied by resonance Raman spectroscopy. Based on high quality spectra, a vibrational assignment of the porphyrin modes in the frequency range between 100-1700 cm-1 is presented for different ferric states of cytochrome P-450 LM2 and LM4. The resonance Raman spectra are interpreted in terms of the spin and ligation state of the heme iron and of heme-protein interactions. While in cytochrome P-450 LM2 the six-coordinated low-spin configuration is predominantly occupied, in the isozyme LM4 the five-coordinated high-spin form is the most stable state. The different stability of these two spin configurations in LM2 and LM4 can be attributed to the structures of the active sites. In the low-spin form of the isozymes LM4 the protein matrix forces the heme into a more rigid conformation than in LM2. These steric constraints are removed upon dissociation of the sixth ligand leading to a more flexible structure of the active site in the high-spin form of the isozyme LM4. The vibrational modes of the vinyl groups were found to be characteristic markers for the specific structures of the heme pockets in both isozymes. They also respond sensitively to type-I substrate binding. While in cytochrome P-450 LM4 the occupation of the substrate-binding pocket induces conformational changes of the vinyl groups, as reflected by frequency shifts of the vinyl modes, in the LM2 isozyme the ground-state conformation of these substituents remain unaffected, suggesting that the more flexible heme pocket can accommodate substrates without imposing steric constraints on the porphyrin. The resonance Raman technique makes structural changes visible which are induced by substrate binding in addition and independent of the changes associated with the shift of the spin state equilibrium: the high-spin states in the substrate-bound and substrate-free enzyme are structurally different. The formation of the inactive form, P-420, involves a severe structural rearrangement in the heme binding pocket leading to drastic changes of the vinyl group conformations. The conformational differences of the active sites in cytochromes P-450 LM2 and LM4 observed in this work contribute to the understanding of the structural basis accounting for substrate and product specificity of cytochrome P-450 isozymes.

Positronium ions and molecules

NASA Technical Reports Server (NTRS)

Ho, Y. K.

1990-01-01

Recent theoretical studies on positronium ions and molecules are discussed. A positronium ion is a three particle system consisting of two electrons in singlet spin state, and a positron. Recent studies include calculations of its binding energy, positron annihilation rate, and investigations of its doubly excited resonant states. A positronium molecule is a four body system consisting of two positrons and two electrons in an overall singlet spin state. The recent calculations of its binding energy against the dissociation into two positronium atoms, and studies of auto-detaching states in positronium molecules are discussed. These auto-dissociating states, which are believed to be part of the Rydberg series as a result of a positron attaching to a negatively charged positronium ion, Ps-, would appear as resonances in Ps-Ps scattering.

Effects of Co doping on the metamagnetic states of the ferromagnetic fcc Fe-Co alloy.

PubMed

Ortiz-Chi, Filiberto; Aguayo, Aarón; de Coss, Romeo

2013-01-16

The evolution of the metamagnetic states in the ferromagnetic face centered cubic (fcc) Fe(1-x)Co(x) alloy as a function of Co concentration has been studied by means of first-principles calculations. The ground state properties were obtained using the full-potential linear augmented plane wave method and the generalized gradient approximation for the exchange-correlation functional. The alloying was modeled using the virtual crystal approximation and the magnetic states were obtained from the calculations of the total energy as a function of the spin moment, using the fixed spin moment method. For ferromagnetic fcc Fe, the binding-energy curve shows metamagnetic behavior, with two minima corresponding to a small-volume, low-spin (LS) state and a large-volume, high-spin (HS) state, which are separated by a small energy (E(LS) ≲ E(HS)). The evolution of the magnetic moment, the exchange integral (J), and the binding-energy curve is analyzed in the whole range of Co concentrations (x). The magnetic moment corresponding to the HS state decreases monotonically from 2.6 μ(B)/atom in fcc Fe to 1.7 μ(B)/atom in fcc Co. In contrast, the exchange integral for the HS state shows a maximum at around x = 0.45. The thermal dependence of the lattice parameter is evaluated with a method based on statistical mechanics using the binding-energy curve as an effective potential. It is observed that the behavior of the lattice parameter with temperature is tuned by Co doping, from negative thermal expansion in fcc Fe to positive thermal expansion in fcc Co, through the modification of the energetics of the metamagnetic states.

Highly tunable charge and spin transport in silicene junctions: phase transitions and half-metallic states.

PubMed

Mahdavifar, Maryam; Khoeini, Farhad

2018-08-10

We report peculiar charge and spin transport properties in S-shaped silicene junctions with the Kane-Mele tight-binding model. In this work, we investigate the effects of electric and exchange fields on the charge and spin transport properties. Our results show that by applying a perpendicular electric field, metal-semiconductor and also semimetal-semiconductor phase transitions occur in our systems. Furthermore, full spin current can be obtained in the structures, so the half-metallic states are observable. Our results enable us to control charge and spin currents and provide new opportunities and applications in silicene-based electronics, optoelectronics, and spintronics.

Influence of 13C isotopic labeling location of 13C DNP of acetate using TEMPO free radical

NASA Astrophysics Data System (ADS)

Parish, Christopher; Niedbalski, Peter; Lumata, Lloyd

2015-03-01

Dynamic nuclear polarization (DNP) via the dissolution method enhances the liquid-state magnetic resonance (NMR or MRI) signals of insensitive nuclear spins by at least 10,000-fold. The basis for all these signal enhancements at room temperature is the polarization transfer from the electrons to nuclear spins at cryogenic temperature and high magnetic field. In this work, we have studied the influence of the location of 13C isotopic labeling on the DNP of sodium acetate at 3.35 T and 1.4 K using a wide ESR linewidth free radical 4-oxo-TEMPO. The carbonyl [1-13C]acetate spins produced a polarization level that is almost twice that of the methyl [2-13C]acetate spins. On the other hand, the polarization of the methyl 13C spins doubled to reach the level of [1-13C]acetate when the methyl group was deuterated. Meanwhile, the solid-state nuclear relaxation of these samples are the same and do not correlate with the polarization levels. These behavior implies that the nuclear relaxation for these samples is dominated by the contribution from the free radicals and the polarization levels can be explained by a thermodynamic picture of DNP.

Ultrafast entanglement of trapped ions

NASA Astrophysics Data System (ADS)

Neyenhuis, Brian; Johnson, Kale; Mizrahi, Jonathan; Wong-Campos, David; Monroe, Christopher

2014-05-01

We have demonstrated ultrafast spin-motion entanglement of a single atomic ion using a short train of intense laser pulses. This pulse train gives the ion a spin-dependent kick where each spin state receives a discrete momentum kick in opposite directions. Using a series of these spin-dependent kicks we can realize a two qubit gate. In contrast to gates using spectroscopically resolved motional sidebands, these gates may be performed faster than the trap oscillation period, making them potentially less sensitive to noise. Additionally this gate is temperature insensitive and does not require the ions to be cooled to the Lamb-Dicke limit. We show that multiple kicks can be strung together to create a ``Schrodinger cat'' like state, where the large separation between the two parts of the wavepacket allow us to accumulate the phase shift necessary for a gate in a shorter amount of time. We will present a realistic pulse scheme for a two ion gate, and our progress towards its realization. This work is supported by grants from the U.S. Army Research Office with funding from the DARPA OLE program, IARPA, and the MURI program; and the NSF Physics Frontier Center at JQI.

Reinvestigation of the giant Rashba-split states on Bi-covered Si(111)

NASA Astrophysics Data System (ADS)

Berntsen, M. H.; Götberg, O.; Tjernberg, O.

2018-03-01

We study the electronic and spin structures of the giant Rashba-split surface states of the Bi/Si(111)-(√{3 }×√{3 }) R 30∘ trimer phase by means of spin- and angle-resolved photoelectron spectroscopy (spin-ARPES). Supported by tight-binding calculations of the surface state dispersion and spin orientation, our findings show that the spin experiences a vortexlike structure around the Γ ¯ point of the surface Brillouin zone—in accordance with the standard Rashba model. Moreover, we find no evidence of a spin vortex around the K ¯ point in the hexagonal Brillouin zone and thus no peculiar Rashba split around this point, something that has been suggested by previous works. Rather the opposite, our results show that the spin structure around K¯ can be fully understood by taking into account the symmetry of the Brillouin zone and the intersection of spin vortices centered around the Γ ¯ points in neighboring Brillouin zones. As a result, the spin structure is consistently explained within the standard framework of the Rashba model although the spin-polarized surface states experience a more complex dispersion compared to free-electron-like parabolic states.

Strain-gradient-induced magnetic anisotropy in straight-stripe mixed-phase bismuth ferrites: Insight into flexomagnetism

NASA Astrophysics Data System (ADS)

Lee, Jin Hong; Kim, Kwang-Eun; Jang, Byung-Kweon; Ünal, Ahmet A.; Valencia, Sergio; Kronast, Florian; Ko, Kyung-Tae; Kowarik, Stefan; Seidel, Jan; Yang, Chan-Ho

2017-08-01

Implementation of antiferromagnetic compounds as active elements in spintronics has been hindered by their insensitive nature against external perturbations which causes difficulties in switching among different antiferromagnetic spin configurations. Electrically controllable strain gradient can become a key parameter to tune the antiferromagnetic states of multiferroic materials. We have discovered a correlation between an electrically written straight-stripe mixed-phase boundary and an in-plane antiferromagnetic spin axis in highly elongated La-5%-doped BiFe O3 thin films by performing polarization-dependent photoemission electron microscopy in conjunction with cluster model calculations. A model Hamiltonian calculation for the single-ion anisotropy including the spin-orbit interaction has been performed to figure out the physical origin of the link between the strain gradient present in the mixed-phase area and its antiferromagnetic spin axis. Our findings enable estimation of the strain-gradient-induced magnetic anisotropy energy per Fe ion at around 5 ×10-12eV m , and provide a pathway toward an electric-field-induced 90° rotation of antiferromagnetic spin axis at room temperature by flexomagnetism.

Probing Electron Spin Resonance in Monolayer Graphene

NASA Astrophysics Data System (ADS)

Lyon, T. J.; Sichau, J.; Dorn, A.; Centeno, A.; Pesquera, A.; Zurutuza, A.; Blick, R. H.

2017-08-01

The precise value of the g factor in graphene is of fundamental interest for all spin-related properties and their application. We investigate monolayer graphene on a Si /SiO2 substrate by resistively detected electron spin resonance. Surprisingly, the magnetic moment and corresponding g factor of 1.952 ±0.002 is insensitive to charge carrier type, concentration, and mobility.

Perspectives of antiferromagnetic spintronics

NASA Astrophysics Data System (ADS)

Jungfleisch, Matthias B.; Zhang, Wei; Hoffmann, Axel

2018-04-01

Antiferromagnets are promising for future spintronic applications owing to their advantageous properties: They are magnetically ordered, but neighboring magnetic moments point in opposite directions, which results in zero net magnetization. This means antiferromagnets produce no stray fields and are insensitive to external magnetic field perturbations. Furthermore, they show intrinsic high frequency dynamics, exhibit considerable spin-orbit and magneto-transport effects. Over the past decade, it has been realized that antiferromagnets have more to offer than just being utilized as passive components in exchange bias applications. This development resulted in a paradigm shift, which opens the pathway to novel concepts using antiferromagnets for spin-based technologies and applications. This article gives a broad perspective on antiferromagnetic spintronics. In particular, the manipulation and detection of antiferromagnetic states by spintronics effects, as well as spin transport and dynamics in antiferromagnetic materials will be discussed. We will also outline current challenges and future research directions in this emerging field.

Perspectives of antiferromagnetic spintronics

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

Jungfleisch, Matthias B.; Zhang, Wei; Hoffmann, Axel

2018-04-01

Antiferromagnets are promising for future spintronics applications owing to their interesting properties: They are magnetically ordered, but neighboring magnetic moments point in opposite directions which results in zero net magneti- zation. This means antiferromagnets produce no stray fields and are insensitive to external magnetic field perturbations. Furthermore, they show intrinsic high frequency dynamics, exhibit considerable spin-orbit and magneto-transport effects. Over the past decade, it has been realized that antiferromagnets have more to offer than just being utilized as passive components in exchange bias applications. This development resulted in a paradigm shift, which opens the pathway to novel concepts using antiferromagnetsmore » for spin-based technologies and applications. This article gives a broad per- spective on antiferromagnetic spintronics. In particular, the manipulation and detection of anitferromagnetic states by spintronics effects, as well as spin transport and dynamics in antiferromagnetic materials will be discussed. We will also outline current challenges and future research directions in this emerging field.« less

Nuclear Physics Around the Unitarity Limit.

PubMed

König, Sebastian; Grießhammer, Harald W; Hammer, H-W; van Kolck, U

2017-05-19

We argue that many features of the structure of nuclei emerge from a strictly perturbative expansion around the unitarity limit, where the two-nucleon S waves have bound states at zero energy. In this limit, the gross features of states in the nuclear chart are correlated to only one dimensionful parameter, which is related to the breaking of scale invariance to a discrete scaling symmetry and set by the triton binding energy. Observables are moved to their physical values by small perturbative corrections, much like in descriptions of the fine structure of atomic spectra. We provide evidence in favor of the conjecture that light, and possibly heavier, nuclei are bound weakly enough to be insensitive to the details of the interactions but strongly enough to be insensitive to the exact size of the two-nucleon system.

Hindered rotation and nuclear spin isomers separation of molecularly chemisorbed H2 on Pd(210)

NASA Astrophysics Data System (ADS)

Arguelles, Elvis F.; Kasai, Hideaki

2018-03-01

We investigated the hindered rotation and nuclear spin isomer separation of H2 on Pd(210) for various pre-adsorbed atomic hydrogen coverages (Θ), by total energy calculations based on density functional theory. Our results revealed that H2 is in the molecularly chemisorbed state and the adsorption is characterized by a highly anisotropic potential energy surface. Further, we found that J = 1 degenerate level splitting is insensitive to the increase in Θ from 1 to 2 ML. This is due to the comparable potential strengths hindering/restricting the polar rotations in both coverages. On a fully H passivated (3 ML) Pd(210), H2 is in a weakly physisorbed state with a negligible potential anisotropy. Our findings suggest that the activation barrier for polar rotational motion does not strongly depend on the adsorption energy but rather on the surface-molecule bond. The estimated rotational state desorption energies show a separation of ortho and para isomers by around 7.0 meV.

Expression and GTP sensitivity of peptide histidine isoleucine high-affinity-binding sites in rat.

PubMed

Debaigt, Colin; Meunier, Annie-Claire; Goursaud, Stephanie; Montoni, Alicia; Pineau, Nicolas; Couvineau, Alain; Laburthe, Marc; Muller, Jean-Marc; Janet, Thierry

2006-07-01

High-affinity-binding sites for the vasoactive intestinal peptide (VIP) analogs peptide histidine/isoleucine-amide (PHI)/carboxyterminal methionine instead of isoleucine (PHM) are expressed in numerous tissues in the body but the nature of their receptors remains to be elucidated. The data presented indicate that PHI discriminated a high-affinity guanosine 5'-triphosphate (GTP)-insensitive-binding subtype that represented the totality of the PHI-binding sites in newborn rat tissues but was differentially expressed in adult animals. The GTP-insensitive PHI/PHM-binding sites were also observed in CHO cells over expressing the VPAC2 but not the VPAC1 VIP receptor.

Spin nematics next to spin singlets

NASA Astrophysics Data System (ADS)

Yokoyama, Yuto; Hotta, Chisa

2018-05-01

We provide a route to generate nematic order in a spin-1/2 system. Unlike the well-known magnon-binding mechanism, our spin nematics requires neither the frustration effect nor spin polarization in a high field or in the vicinity of a ferromagnet, but instead appears next to the spin singlet phase. We start from a state consisting of a quantum spin-1/2 singlet dimer placed on each site of a triangular lattice, and show that interdimer ring exchange interactions efficiently dope the SU(2) triplets that itinerate and interact, easily driving a stable singlet state to either Bose-Einstein condensates or a triplet crystal, some hosting a spin nematic order. A variety of roles the ring exchange serves includes the generation of a bilinear-biquadratic interaction between nearby triplets, which is responsible for the emergent nematic order separated from the singlet phase by a first-order transition.

Probing inter- and intrachain Zhang-Rice excitons in Li 2 CuO 2 and determining their binding energy

DOE PAGES

Monney, Claude; Bisogni, Valentina; Zhou, Ke-Jin; ...

2016-10-10

Cuprate materials, such as those hosting high-temperature superconductivity, represent a famous class of materials where the correlations between the strongly entangled charges and spins produce complex phase diagrams. Several years ago, the Zhang-Rice singlet was proposed as a natural quasiparticle in hole-doped cuprates. The occurrence and binding energy of this quasiparticle, consisting of a pair of bound holes with antiparallel spins on the same CuO 4 plaquette, depends on the local electronic interactions, which are fundamental quantities for understanding the physics of the cuprates. Here, we employ state-of-the-art resonant inelastic x-ray scattering (RIXS) to probe the correlated physics of themore » CuO 4 plaquettes in the quasi-one-dimensional chain cuprate Li 2CuO 2. By tuning the incoming photon energy to the O K edge, we populate bound states related to the Zhang-Rice quasiparticles in the RIXS process. Both intra- and interchain Zhang-Rice singlets are observed and their occurrence is shown to depend on the nearest-neighbor spin-spin correlations, which are readily probed in this experiment. Finally, we also extract the binding energy of the Zhang-Rice singlet and identify the Zhang-Rice triplet excitation in the RIXS spectra.« less

A substitutional mutation in the DNA binding domain of the androgen receptor causes complete androgen insensitivity syndrome.

PubMed

Komori, S; Sakata, K; Kasumi, H; Tsuji, Y; Hamada, K; Koyama, K

1999-10-01

DNA analysis of the androgen receptor gene in a patient with complete androgen insensitivity syndrome identified a substitutional mutation (tyrosine converted to cysteine at position 571) in the DNA binding domain. In vitro transfection experiments with the patients' androgen receptor gene, indicated normal expression of the androgen receptor in transfected COS-7 cells compared to the wild type gene. There was also no evidence of impaired thermal stability of the 5 alpha-dihydrotestosterone-androgen receptor complex. However, the capacity of the androgen receptor to activate target gene transcription was found to be completely disrupted in a luciferase assay. These results confirmed that only one substitutional mutation in the DNA binding domain was related to the pathogenesis of the complete androgen insensitivity syndrome.

Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation.

PubMed

Dumez, Jean-Nicolas; Håkansson, Pär; Mamone, Salvatore; Meier, Benno; Stevanato, Gabriele; Hill-Cousins, Joseph T; Roy, Soumya Singha; Brown, Richard C D; Pileio, Giuseppe; Levitt, Malcolm H

2015-01-28

Long-lived nuclear spin states have a relaxation time much longer than the longitudinal relaxation time T1. Long-lived states extend significantly the time scales that may be probed with magnetic resonance, with possible applications to transport and binding studies, and to hyperpolarised imaging. Rapidly rotating methyl groups in solution may support a long-lived state, consisting of a population imbalance between states of different spin exchange symmetries. Here, we expand the formalism for describing the behaviour of long-lived nuclear spin states in methyl groups, with special attention to the hyperpolarisation effects observed in (13)CH3 groups upon rapidly converting a material with low-barrier methyl rotation from the cryogenic solid state to a room-temperature solution [M. Icker and S. Berger, J. Magn. Reson. 219, 1 (2012)]. We analyse the relaxation properties of methyl long-lived states using semi-classical relaxation theory. Numerical simulations are supplemented with a spherical-tensor analysis, which captures the essential properties of methyl long-lived states.

Nuclear Physics Around the Unitarity Limit

DOE PAGES

König, Sebastian; Grießhammer, Harald W.; Hammer, H. -W.; ...

2017-05-15

We argue that many features of the structure of nuclei emerge from a strictly perturbative expansion around the unitarity limit, where the two-nucleon S waves have bound states at zero energy. In this limit, the gross features of states in the nuclear chart are correlated to only one dimensionful parameter, which is related to the breaking of scale invariance to a discrete scaling symmetry and set by the triton binding energy. Observables are moved to their physical values by small perturbative corrections, much like in descriptions of the fine structure of atomic spectra. We provide evidence in favor of themore » conjecture that light, and possibly heavier, nuclei are bound weakly enough to be insensitive to the details of the interactions but strongly enough to be insensitive to the exact size of the two-nucleon system.« less

Spin-orbit torque in a three-dimensional topological insulator-ferromagnet heterostructure: Crossover between bulk and surface transport

NASA Astrophysics Data System (ADS)

Ghosh, S.; Manchon, A.

2018-04-01

Current-driven spin-orbit torques are investigated in a heterostructure composed of a ferromagnet deposited on top of a three-dimensional topological insulator using the linear response formalism. We develop a tight-binding model of the heterostructure adopting a minimal interfacial hybridization scheme that promotes induced magnetic exchange on the topological surface states, as well as induced Rashba-like spin-orbit coupling in the ferromagnet. Therefore our model accounts for the spin Hall effect from bulk states together with inverse spin galvanic and magnetoelectric effects at the interface on equal footing. By varying the transport energy across the band structure, we uncover a crossover from surface-dominated to bulk-dominated transport regimes. We show that the spin density profile and the nature of the spin-orbit torques differ substantially in both regimes. Our results, which compare favorably with experimental observations, demonstrate that the large dampinglike torque reported recently is more likely attributed to the Berry curvature of interfacial states, while spin Hall torque remains small even in the bulk-dominated regime.

Cyclometalated gold(III) trioxadiborrin complexes: studies of the bonding and excited states.

PubMed

Ayoub, Nicholas A; Browne, Amberle R; Anderson, Bryce L; Gray, Thomas G

2016-03-07

Trioxadiborrins are chelating ligands that assemble in dehydration reactions of boronic acids. They are structurally related to β-diketonate ligands, but have a 2-charge. Little is known of the bonding properties of trioxadiborrin ligands. Presented here are density-functional theory (DFT) studies of cyclometalated gold(III) trioxadiborrins. Substituent effects are evaluated, and comparison is made to the cyclometalating 2-(4-tolyl)pyridine (tpy) ligand on gold. The tpy ligand binds more strongly than any trioxadiborrin ligand considered here, and the two ligands bind competitively to gold. The 1,3-diphenyl trioxadiborrin ligand of 1 has a larger absolute binding enthalpy to gold than its β-diketonate analogue. Conjugation between boron and aryl substituents delocalizes charge and attenuates the trioxadiborrin's binding capacity. Steric effects that disrupt conjugation between boron and aryl substituents cause the trioxadiborrin to chelate more tightly. Fragment bond orders are divided into in-plane and out-of-plane contributions for square planar 1. In-plane bonding accounts for 88% of bond order between (tpy)Au2+ and the trioxadiborrin ligand. Cyclometalated gold(III) trioxadiborrin complexes were previously shown to be phosphorescent. Spin-unrestricted triplet-state geometry optimizations find that the ten largest excited-state distortions all occur on the tpy ligand. A plot of spin density in triplet 1 shows spin to reside predominantly on tpy. The 77 K luminescence spectrum of 1 is reported here. Time-dependent DFT and configuration interaction singles calculations (corrected for doubles excitations) overestimate the emission energy by ∼ 0.12 eV.

The role of the F spin-orbit excited state in the F+H(2) and F+HD reactions

NASA Astrophysics Data System (ADS)

Tzeng, Yi-Ren

In this dissertation we study the role of the F spin-orbit excited state (F*) in the F + H2 and F + HD reactions using quantum mechanical calculations. The calculations involve multiple potential energy surfaces (the Alexander-Stark-Werner, or ASW, PESs), and include an accurate treatment of the couplings (non-adiabatic, spin-orbit, and Coriolis) among all three electronic states. For the F + H2 reaction, we calculate the center-of-mass differential cross sections and laboratory-frame angular distributions at the four different combinations of collision energies and hydrogen isotopomer investigated in the experiments of Neumark et al. [J. Chem. Phys., 82, 3045 (1985)]. Comparisons with the calculations on the Stark-Werner (SW) and Hartke-Stark-Werner (HSW) PESs, which are limited to the lowest electronically adiabatic state, show that non-adiabatic couplings greatly reduce backward scattering. Surprisingly, we find the shapes of both the CM DCSs and LAB ADs are insensitive to the fraction of F* presented in the F beam. For the F + HD reaction, we calculate the excitation functions and product translational energy distribution functions to study the reactivity of F*. Comparisons with the experiment by Liu and co-workers [J. Chem. Phys., 113, 3633 (2000)] confirm the relatively low reactivity of spin-orbit excited state (F*) atoms. Excellent agreement with the experiment is obtained under the assumption that the F*:F concentration ratio equals 0.16:0.84 in the molecular beam, which corresponds to a thermal equilibrium of the two spin-orbit states at the experimental temperature (600K). From the accurate calculation of the F* reactivity and its relatively small contribution to the overall reactivity of the reaction, we attribute discrepancies between calculation and experiment to an inadequacy in the simulation of the reactivity of the F ground state, likely a result of the residual errors in the ground electronic potential energy surface.

Universal Binding and Recoil Corrections to Bound State g Factors in Hydrogenlike Ions

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

Eides, Michael I.; Martin, Timothy J. S.

2010-09-03

The leading relativistic and recoil corrections to bound state g factors of particles with arbitrary spin are calculated. It is shown that these corrections are universal for any spin and depend only on the free particle gyromagnetic ratios. To prove this universality we develop nonrelativistic quantum electrodynamics (NRQED) for charged particles with an arbitrary spin. The coefficients in the NRQED Hamiltonian for higher spin particles are determined only by the requirements of Lorentz invariance and local charge conservation in the respective relativistic theory. For spin one charged particles, the NRQED Hamiltonian follows from the renormalizable QED of the charged vectormore » bosons. We show that universality of the leading relativistic and recoil corrections can be explained with the help of the Bargmann-Michael-Telegdi equation.« less

Study on spin filtering and switching action in a double-triangular network chain

NASA Astrophysics Data System (ADS)

Zhang, Yongmei

2018-04-01

Spin transport properties of a double-triangular quantum network with local magnetic moment on backbones and magnetic flux penetrating the network plane are studied. Numerical simulation results show that such a quantum network will be a good candidate for spin filter and spin switch. Local dispersion and density of states are considered in the framework of tight-binding approximation. Transmission coefficients are calculated by the method of transfer matrix. Spin transmission is regulated by substrate magnetic moment and magnetic flux piercing those triangles. Experimental realization of such theoretical research will be conducive to designing of new spintronic devices.

Persistence of a surface state arc in the topologically trivial phase of MoTe2

NASA Astrophysics Data System (ADS)

Crepaldi, A.; Autès, G.; Sterzi, A.; Manzoni, G.; Zacchigna, M.; Cilento, F.; Vobornik, I.; Fujii, J.; Bugnon, Ph.; Magrez, A.; Berger, H.; Parmigiani, F.; Yazyev, O. V.; Grioni, M.

2017-01-01

The prediction of Weyl fermions in the low-temperature noncentrosymmetric 1 T' phase of MoTe2 still awaits clear experimental confirmation. Here, we report angle-resolved photoemission (ARPES) data and ab initio calculations that reveal a surface state arc dispersing between the valence and the conduction band, as expected for a Weyl semimetal. However, we find that the arc survives in the high-temperature centrosymmetric 1 T'' phase. Therefore, a surface Fermi arc is not an unambiguous fingerprint of a topologically nontrivial phase. We have also investigated the surface state spin texture of the 1 T' phase by spin-resolved ARPES, and identified additional topologically trivial spin-split states within the projected band gap at higher binding energies.

Spin Observables for the ^3He(p,2p)^d_pn Proton Knockout Reaction at 497 MeV

NASA Astrophysics Data System (ADS)

Häusser, O.; Melconian, D.; Cummings, W. J.; Larson, B.; Lorenzon, W.; Brash, E. J.; Yen, S.; Walden, P.; Abegg, R.; Delheij, P. P. J.; Oelfke, U.; O'Donnell, J. M.; Roos, P. G.; Chant, N. S.; Epstein, M. B.; Aniol, K.; Rutt, P. M.

1997-10-01

Studies of the spin structure of ^3He are important and timely since ^3 He is used worldwide to investigate fundamental properties of the neutron. Unlike in previous (p,2p) knockout experiments, we were able to resolve the d and pn final states in the ^3He(p,2p) reaction using the two-arm magnetic spectrometer system DASS at TRIUMF. A cyclotron tune was developed to maintain the resolution of the 497 MeV proton beam at <= 0.7 MeV. The target consisted of 9 atm. ^3He gas, laser polarized to 70-80%. The spin observables A_000N, A_00N0 and A_00NN are compared to PWIA and DWIA calculations. A_00NN(d) is insensitive to distortion effects and provides a test of ^3He ground state wavefunctions [1-3]. The observables for the 3-body breakup channel are close to those for free (pp) scattering and provide information on small J=1 admixtures in the pn final state. 1. I.R. Afnan and N.D. Birrell, Phys. Rev. C16, 823 (1977). 2. Ch. Hajduk and P.U. Sauer, Nucl. Phys. A369, 321 (1981). 3. C. Ciofi degli Atti, E. Pace and G. Salme, Phys. Lett. B141, 14 (1984).

Spin-selective electronic reconstruction in quantum ferromagnets: A view from the spin-asymmetric Hubbard model

NASA Astrophysics Data System (ADS)

Faúndez, J.; Jorge, T. N.; Craco, L.

2018-03-01

Using the tight-binding treatment for the spin-asymmetric Hubbard model we explore the effect of electronic interactions in the ferromagnetic, partially filled Lieb lattice. As a key result we demonstrate the formation of correlation satellites in the minority spin channel. In addition, we consider the role played by transverse-field spin fluctuations in metallic ferromagnets. We quantify the degree of electronic demagnetization, showing that the half-metallic state is rather robust to local spin flips. Not being restricted to the case of a partially filled Lieb lattice, our findings are expected to advance the general understanding of spin-selective electronic reconstruction in strongly correlated quantum ferromagnets.

Spin-density wave state in simple hexagonal graphite

NASA Astrophysics Data System (ADS)

Mosoyan, K. S.; Rozhkov, A. V.; Sboychakov, A. O.; Rakhmanov, A. L.

2018-02-01

Simple hexagonal graphite, also known as AA graphite, is a metastable configuration of graphite. Using tight-binding approximation, it is easy to show that AA graphite is a metal with well-defined Fermi surface. The Fermi surface consists of two sheets, each shaped like a rugby ball. One sheet corresponds to electron states, another corresponds to hole states. The Fermi surface demonstrates good nesting: a suitable translation in the reciprocal space superposes one sheet onto another. In the presence of the electron-electron repulsion, a nested Fermi surface is unstable with respect to spin-density-wave ordering. This instability is studied using the mean-field theory at zero temperature, and the spin-density-wave order parameter is evaluated.

Intrinsic quantum spin Hall and anomalous Hall effects in h-Sb/Bi epitaxial growth on a ferromagnetic MnO2 thin film.

PubMed

Zhou, Jian; Sun, Qiang; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru

2016-06-07

Exploring a two-dimensional intrinsic quantum spin Hall state with a large band gap as well as an anomalous Hall state in realizable materials is one of the most fundamental and important goals for future applications in spintronics, valleytronics, and quantum computing. Here, by combining first-principles calculations with a tight-binding model, we predict that Sb or Bi can epitaxially grow on a stable and ferromagnetic MnO2 thin film substrate, forming a flat honeycomb sheet. The flatness of Sb or Bi provides an opportunity for the existence of Dirac points in the Brillouin zone, with its position effectively tuned by surface hydrogenation. The Dirac points in spin up and spin down channels split due to the proximity effects induced by MnO2. In the presence of both intrinsic and Rashba spin-orbit coupling, we find two band gaps exhibiting a large band gap quantum spin Hall state and a nearly quantized anomalous Hall state which can be tuned by adjusting the Fermi level. Our findings provide an efficient way to realize both quantized intrinsic spin Hall conductivity and anomalous Hall conductivity in a single material.

Band structure and spin texture of Bi2Se3 3 d ferromagnetic metal interface

NASA Astrophysics Data System (ADS)

Zhang, Jia; Velev, Julian P.; Dang, Xiaoqian; Tsymbal, Evgeny Y.

2016-07-01

The spin-helical surface states in a three-dimensional topological insulator (TI), such as Bi2Se3 , are predicted to have superior efficiency in converting charge current into spin polarization. This property is said to be responsible for the giant spin-orbit torques observed in ferromagnetic metal/TI structures. In this work, using first-principles and model tight-binding calculations, we investigate the interface between the topological insulator Bi2Se3 and 3 d -transition ferromagnetic metals Ni and Co. We find that the difference in the work functions of the topological insulator and the ferromagnetic metals shift the topological surface states down about 0.5 eV below the Fermi energy where the hybridization of these surface states with the metal bands destroys their helical spin structure. The band alignment of Bi2Se3 and Ni (Co) places the Fermi energy far in the conduction band of bulk Bi2Se3 , where the spin of the carriers is aligned with the magnetization in the metal. Our results indicate that the topological surface states are unlikely to be responsible for the huge spin-orbit torque effect observed experimentally in these systems.

Spin-orbit coupling and the static polarizability of single-wall carbon nanotubes

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

Diniz, Ginetom S., E-mail: ginetom@gmail.com; Ulloa, Sergio E.

2014-07-14

We calculate the static longitudinal polarizability of single-wall carbon tubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e., when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which may especially result in a small gap opening in otherwise metallic tubes. The bandgap size andmore » state features, the result of competition between Rashba and intrinsic spin-orbit interactions, result in drastic changes in the longitudinal static polarizability of the system. We discuss results for different nanotube types and the dependence on nanotube radius and spin-orbit couplings.« less

Magnetic edge states in Aharonov-Bohm graphene quantum rings

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

Farghadan, R., E-mail: rfarghadan@kashanu.ac.ir; Heidari Semiromi, E.; Saffarzadeh, A.

2013-12-07

The effect of electron-electron interaction on the electronic structure of Aharonov-Bohm (AB) graphene quantum rings (GQRs) is explored theoretically using the single-band tight-binding Hamiltonian and the mean-field Hubbard model. The electronic states and magnetic properties of hexagonal, triangular, and circular GQRs with different sizes and zigzag edge terminations are studied. The results show that, although the AB oscillations in the all types of nanoring are affected by the interaction, the spin splitting in the AB oscillations strongly depends on the geometry and the size of graphene nanorings. We found that the total spin of hexagonal and circular rings is zeromore » and therefore, no spin splitting can be observed in the AB oscillations. However, the non-zero magnetization of the triangular rings breaks the degeneracy between spin-up and spin-down electrons, which produces spin-polarized AB oscillations.« less

Spin structure of electron subbands in (110)-grown quantum wells

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

Nestoklon, M. O.; Tarasenko, S. A.; Jancu, J.-M.

We present the theory of fine structure of electron states in symmetric and asymmetric zinc-blende-type quantum wells with the (110) crystallographic orientation. By combining the symmetry analysis, sp{sup 3}d{sup 5}s* tight-binding method, and envelope-function approach we obtain quantitative description of in-plane wave vector, well width and applied electric field dependencies of the zero-magnetic-field spin splitting of electron subbands and extract spin-orbit-coupling parameters.

Atomistic analysis of valley-orbit hybrid states and inter-dot tunnel rates in a Si double quantum dot

NASA Astrophysics Data System (ADS)

Ferdous, Rifat; Rahman, Rajib; Klimeck, Gerhard

2014-03-01

Silicon quantum dots are promising candidates for solid-state quantum computing due to the long spin coherence times in silicon, arising from small spin-orbit interaction and a nearly spin free host lattice. However, the conduction band valley degeneracy adds an additional degree of freedom to the electronic structure, complicating the encoding and operation of qubits. Although the valley and the orbital indices can be uniquely identified in an ideal silicon quantum dot, atomic-scale disorder mixes valley and orbital states in realistic dots. Such valley-orbit hybridization, strongly influences the inter-dot tunnel rates.Using a full-band atomistic tight-binding method, we analyze the effect of atomic-scale interface disorder in a silicon double quantum dot. Fourier transform of the tight-binding wavefunctions helps to analyze the effect of disorder on valley-orbit hybridization. We also calculate and compare inter-dot inter-valley and intra-valley tunneling, in the presence of realistic disorder, such as interface tilt, surface roughness, alloy disorder, and interface charges. The method provides a useful way to compute electronic states in realistically disordered systems without any posteriori fitting parameters.

In-surface confinement of topological insulator nanowire surface states

NASA Astrophysics Data System (ADS)

Chen, Fan W.; Jauregui, Luis A.; Tan, Yaohua; Manfra, Michael; Klimeck, Gerhard; Chen, Yong P.; Kubis, Tillmann

2015-09-01

The bandstructures of [110] and [001] Bi2Te3 nanowires are solved with the atomistic 20 band tight binding functionality of NEMO5. The theoretical results reveal: The popular assumption that all topological insulator (TI) wire surfaces are equivalent is inappropriate. The Fermi velocity of chemically distinct wire surfaces differs significantly which creates an effective in-surface confinement potential. As a result, topological insulator surface states prefer specific surfaces. Therefore, experiments have to be designed carefully not to probe surfaces unfavorable to the surface states (low density of states) and thereby be insensitive to the TI-effects.

A tight binding model study of tunneling conductance spectra of spin and orbitally ordered CMR manganites

NASA Astrophysics Data System (ADS)

Panda, Saswati; Sahoo, D. D.; Rout, G. C.

2018-04-01

We report here a tight binding model for colossal magnetoresistive (CMR) manganites to study the pseudo gap (PG) behavior near Fermi level. In the Kubo-Ohata type DE model, we consider first and second nearest neighbor interactions for transverse spin fluctuations in core band and hopping integrals in conduction band, in the presence of static band Jahn-Teller distortion. The model Hamiltonian is solved using Zubarev's Green's function technique. The electron density of states (DOS) is found out from the Green's functions. We observe clear PG near Fermi level in the electron DOS.

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

Monney, Claude; Bisogni, Valentina; Zhou, Ke-Jin

Cuprate materials, such as those hosting high-temperature superconductivity, represent a famous class of materials where the correlations between the strongly entangled charges and spins produce complex phase diagrams. Several years ago, the Zhang-Rice singlet was proposed as a natural quasiparticle in hole-doped cuprates. The occurrence and binding energy of this quasiparticle, consisting of a pair of bound holes with antiparallel spins on the same CuO 4 plaquette, depends on the local electronic interactions, which are fundamental quantities for understanding the physics of the cuprates. Here, we employ state-of-the-art resonant inelastic x-ray scattering (RIXS) to probe the correlated physics of themore » CuO 4 plaquettes in the quasi-one-dimensional chain cuprate Li 2CuO 2. By tuning the incoming photon energy to the O K edge, we populate bound states related to the Zhang-Rice quasiparticles in the RIXS process. Both intra- and interchain Zhang-Rice singlets are observed and their occurrence is shown to depend on the nearest-neighbor spin-spin correlations, which are readily probed in this experiment. Finally, we also extract the binding energy of the Zhang-Rice singlet and identify the Zhang-Rice triplet excitation in the RIXS spectra.« less

Superfluid-Mott insulator transition of spin-1 bosons in an optical lattice

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

Tsuchiya, Shunji; Department of Physics, University of Toronto, Toronto, Ontario, M5S 1A7; Kurihara, Susumu

2004-10-01

We study the superfluid-Mott insulator (SF-MI) transition of spin-1 bosons interacting antiferromagnetically in an optical lattice. Starting from a Bose-Hubbard tight-binding model for spin-1 bosons, we obtain the zero-temperature phase diagram by a mean-field approximation. We find that the MI phase with an even number of atoms per site is a spin singlet state, while the MI phase with an odd number of atoms per site has spin 1 at each site in the limit of t=0, where t is the hopping matrix element. We also show that the superfluid phase is a polar state as in the case formore » a spin-1 Bose condensate in a harmonic trap. It is found that the MI phase is strongly stabilized against the SF-MI transition when the number of atoms per site is even, due to the formation of singlet pairs. We derive the effective spin Hamiltonian for the MI phase with one atom per site and briefly discuss the spin order in the MI phase.« less

Existence of diproton-like particles in 3+1 lattice QCD with two flavors and strong coupling

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

Faria da Veiga, Paulo A.; O'Carroll, Michael; Neto, A. Francisco

2011-02-01

Starting from quarks, gluons, and their dynamics, we consider the existence of two-baryon bound states of total isospin I=1 in an imaginary-time formulation of a strongly coupled 3+1-dimensional SU(3){sub c} lattice QCD with two flavors and 4x4 spin matrices, defined using the Wilson action. For a small hopping parameter {kappa}>0 and a much smaller gauge coupling 0<{beta}<<{kappa}<<1 (heavy quarks and large glueball mass), using a ladder approximation to a lattice Bethe-Salpeter equation, diproton-like bound states are found in the I=1 isospin sector, with asymptotic masses -6ln{kappa} and binding energies of order {kappa}{sup 2}. By isospin symmetry, for each diproton theremore » is also a dineutron bound state with the same mass and binding energy. The dominant two-baryon interaction is an energy-independent spatial range-one potential with an O({kappa}{sup 2}) strength. There is also an attraction arising from gauge field correlations associated with six overlapping bonds, but it is subdominant. The overall range-one potential results from a quark-antiquark exchange with no meson exchange interpretation (wrong spin indices). The repulsive or attractive nature of the interaction does depend on the isospin and spin of the two-baryon states. A novel representation in term of permanents is obtained for the spin, isospin interaction between the baryons, which is valid for any isospin sector.« less

Nuclear-Spin Gyroscope Based on an Atomic Co-Magnetometer

NASA Technical Reports Server (NTRS)

Romalis, Michael; Komack, Tom; Ghost, Rajat

2008-01-01

An experimental nuclear-spin gyroscope is based on an alkali-metal/noblegas co-magnetometer, which automatically cancels the effects of magnetic fields. Whereas the performances of prior nuclear-spin gyroscopes are limited by sensitivity to magnetic fields, this gyroscope is insensitive to magnetic fields and to other external perturbations. In addition, relative to prior nuclear-spin gyroscopes, this one exhibits greater sensitivity to rotation. There is commercial interest in development of small, highly sensitive gyroscopes. The present experimental device could be a prototype for development of nuclear spin gyroscopes suitable for navigation. In comparison with fiber-optic gyroscopes, these gyroscopes would draw less power and would be smaller, lighter, more sensitive, and less costly.

Robustness of topological Hall effect of nontrivial spin textures

NASA Astrophysics Data System (ADS)

Jalil, Mansoor B. A.; Tan, Seng Ghee

2014-05-01

We analyze the topological Hall conductivity (THC) of topologically nontrivial spin textures like magnetic vortices and skyrmions and investigate its possible application in the readback for magnetic memory based on those spin textures. Under adiabatic conditions, such spin textures would theoretically yield quantized THC values, which are related to topological invariants such as the winding number and polarity, and as such are insensitive to fluctuations and smooth deformations. However, in a practical setting, the finite size of spin texture elements and the influence of edges may cause them to deviate from their ideal configurations. We calculate the degree of robustness of the THC output in practical magnetic memories in the presence of edge and finite size effects.

Equation of state and spin crossover of (Mg,Fe)O at high pressure, with implications for explaining topographic relief at the core-mantle boundary

DOE PAGES

Solomatova, Natalia V.; Jackson, Jennifer M.; Sturhahn, Wolfgang; ...

2016-05-01

Iron-bearing periclase is thought to represent a significant fraction of Earth’s lower mantle. However, the concentration of iron in (Mg,Fe)O is not well constrained at all mantle depths. Therefore, understanding the effect of iron on the density and elastic properties of this phase plays a major role in interpreting seismically observed complexity in the deep Earth. Here in this paper, we examine the high-pressure behavior of polycrystalline (Mg,Fe)O containing 48 mol% FeO, loaded hydrostatically with neon as a pressure medium. Using X-ray diffraction and synchrotron Mössbauer spectroscopy, we measure the equation of state to about 83 GPa and hyperfine parametersmore » to 107 GPa at 300 K. A gradual volume drop corresponding to a high-spin (HS) to low-spin (LS) crossover is observed between ~45 and 83 GPa with a volume drop of 1.85% at 68.8(2.7) GPa, the calculated spin transition pressure. Using a newly formulated spin crossover equation of state, the resulting zero-pressure isothermal bulk modulus K 0T,HS for the HS state is 160(2) GPa with a K' 0T,HS of 4.12(14) and a V 0,HS of 77.29(0) Å 3. For the LS state, the K 0T,LS is 173(13) GPa with a K' 0T,LS fixed to 4 and a V 0,LS of 73.64(94) Å 3. To confirm that the observed volume drop is due to a spin crossover, the quadrupole splitting (QS) and isomer shift (IS) are determined as a function of pressure. At low pressures, the Mössbauer spectra are well explained with two Fe 2+-like sites. At pressure between 44 and 84, two additional Fe 2+-like sites with a QS of 0 are required, indicative of low-spin iron. Above 84 GPa, two low-spin Fe 2+-like sites with increasing weight fraction explain the data well, signifying the completion of the spin crossover. To systematically compare the effect of iron on the equation of state parameters for (Mg,Fe)O, a spin crossover equation of state was fitted to the pressure-volume data of previous measurements. Our results show that K 0,HS is insensitive to iron concentration between 10 to 60 mol% FeO, while the spin transition pressure and width generally increases from about 50–80 and 2–25 GPa, respectively. A key implication is that iron-rich (Mg,Fe)O at the core-mantle boundary would likely contain a significant fraction of high-spin (less dense) iron, contributing a positive buoyancy to promote observable topographic relief in tomographic images of the lowermost mantle.« less

Nontrivial Nature and Penetration Depth of Topological Surface States in SmB6 Thin Films

NASA Astrophysics Data System (ADS)

Liu, Tao; Li, Yufan; Gu, Lei; Ding, Junjia; Chang, Houchen; Janantha, P. A. Praveen; Kalinikos, Boris; Novosad, Valentyn; Hoffmann, Axel; Wu, Ruqian; Chien, C. L.; Wu, Mingzhong

2018-05-01

The nontrivial feature and penetration depth of the topological surface states (TSS) in SmB6 were studied via spin pumping. The experiments used SmB6 thin films grown on the bulk magnetic insulator Y3Fe5O12 (YIG). Upon the excitation of magnetization precession in the YIG, a spin current is generated in the SmB6 that produces, via spin-orbit coupling, a lateral electrical voltage in the film. This spin-pumping voltage signal becomes considerably stronger as the temperature decreases from 150 to 10 K, and such an enhancement most likely originates from the spin-momentum locking of the TSS and may thereby serve as evidence for the nontrivial nature of the TSS. The voltage data also show a unique film thickness dependence that suggests a TSS depth of ˜32 nm . The spin-pumping results are supported by transport measurements and analyses using a tight binding model.

Dioxygen Binding in the Active Site of Histone Demethylase JMJD2A and the Role of the Protein Environment.

PubMed

Cortopassi, Wilian A; Simion, Robert; Honsby, Charles E; França, Tanos C C; Paton, Robert S

2015-12-21

JMJD2A catalyses the demethylation of di- and trimethylated lysine residues in histone tails and is a target for the development of new anticancer medicines. Mechanistic details of demethylation are yet to be elucidated and are important for the understanding of epigenetic processes. We have evaluated the initial step of histone demethylation by JMJD2A and demonstrate the dramatic effect of the protein environment upon oxygen binding using quantum mechanics/molecular mechanics (QM/MM) calculations. The changes in electronic structure have been studied for possible spin states and different conformations of O2 , using a combination of quantum and classical simulations. O2 binding to this histone demethylase is computed to occur preferentially as an end-on superoxo radical bound to a high-spin ferric centre, yielding an overall quintet ground state. The favourability of binding is strongly influenced by the surrounding protein: we have quantified this effect using an energy decomposition scheme into electrostatic and dispersion contributions. His182 and the methylated lysine assist while Glu184 and the oxoglutarate cofactor are deleterious for O2 binding. Charge separation in the superoxo-intermediate benefits from the electrostatic stabilization provided by the surrounding residues, stabilizing the binding process significantly. This work demonstrates the importance of the extended protein environment in oxygen binding, and the role of energy decomposition in understanding the physical origin of binding/recognition. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Non-local electron transport through normal and topological ladder-like atomic systems

NASA Astrophysics Data System (ADS)

Kurzyna, Marcin; Kwapiński, Tomasz

2018-05-01

We propose a locally protected ladder-like atomic system (nanoconductor) on a substrate that is insensitive to external perturbations. The system corresponds to coupled atomic chains fabricated on different surfaces. Electron transport properties of such conductors are studied theoretically using the model tight-binding Su-Schriffer-Hegger (SSH) Hamiltonian and Green's function formalism. We have found that the conductance of the system is almost insensitive to single adatoms and oscillates as a function of the side chain length with very large periods. Non-local character of the electron transport was observed also for topological SSH chains where nontrivial end states survive in the presence of disturbances as well as for different substrates. We have found that the careful inspection of the density of states or charge waves can provide the information about the atom energy levels and hopping amplitudes. Moreover, the ladder-like geometry allows one to distinguish between normal and topological zero-energy states. It is important that topological chains do not reveal Friedel oscillations which are observed in non-topological chains.

Hourglass Dispersion and Resonance of Magnetic Excitations in the Superconducting State of the Single-Layer Cuprate HgBa 2 CuO 4 + δ Near Optimal Doping

DOE PAGES

Chan, M. K.; Tang, Y.; Dorow, C. J.; ...

2016-12-29

Here, we use neutron scattering to study magnetic excitations near the antiferromagnetic wave vector in the underdoped single-layer cuprate HgBa 2 CuO 4 + δ (superconducting transition temperature T c ≈ 88 K , pseudogap temperature T* ≈ 220 K ). The response is distinctly enhanced below T* and exhibits a Y -shaped dispersion in the pseudogap state, whereas the superconducting state features an X -shaped (hourglass) dispersion and a further resonancelike enhancement. We also observe a large spin gap of about 40 meV in both states. This phenomenology is reminiscent of that exhibited by bilayer cuprates. The resonance spectralmore » weight, irrespective of doping and compound, scales linearly with the putative binding energy of a spin exciton described by an itinerant-spin formalism.« less

Perspectives from ab-initio and tight-binding: Applications to transition metal compounds and superlattices

NASA Astrophysics Data System (ADS)

Venkataraman, Vijay Shankar

The experimental and theoretical study of transition metal compounds have occupied condensed matter physicists for the best part of the last century. The rich variety of physical behaviour exhibited by these compounds owes its origin to the subtle balance of the energy scales at play for the d orbitals. In this thesis, we study three different systems comprised of transition metal atoms from the third, the fourth, and the fifth group of the periodic table using a combination of ab-initio density functional theory (DFT) computations and effective tight-binding models for the electronic properties. We first consider the electronic properties of artificially fabricated perovskite superlattices of the form [(SrIrO3)m / SrTiO3] with integer m denoting the number of layers of SrIrO3. After discussing the results of experiments undertaken by our collaborators, we present the results of our DFT calculations and build tight-binding models for the m = 1 and m = 2 superlattices. The active ingredient is found to be the 5d orbitals with significant spin-orbit coupling. We then study the energies of magnetic ground states within DFT and compare and contrast our results with those obtained for the bulk Ruddlesden-Popper iridates. Together with experimental measurements, our results suggest that these superlattices are an exciting venue to probe the magnetism and metal-insulator transitions that occur from the intricate balance of the spin-orbit coupling and electron interactions, as has been reported for their bulk counterparts. Next, we consider alpha-RuCl3, a honeycomb lattice compound. We first show using DFT calculations in conjunction with experiments performed by our collaborators, how spin-orbit coupling in the 4d orbitals of Ru is essential to understand the insulating state realized in this compound. Then, in the latter half of the chapter, we study the magnetic ground states of a two-dimensional analogue of alpha-RuCl3 in weak and strong-coupling regimes obtained from a tight-binding model for the 4d orbitals. We further compare these results with energies obtained from DFT calculations. We obtain a zig-zag magnetic ground state for this compound, in all the three approaches. Within DFT, we find that correlations enhance the spin-orbit coupling in this compound and that the anisotropic Kitaev interactions between the spins are dominant in a strong-coupling model. Then, we move on to study the electronic band structures of the higher manganese silicides, which are good thermoelectric materials. Using results from DFT calculations on Mn4Si7 and structural arguments, we construct an effective tight-binding model for the first three members of this series - Mn4Si7, Mn11Si19, and Mn15Si26.

Electronic properties of one-dimensional nanostructures of the Bi2Se3 topological insulator

NASA Astrophysics Data System (ADS)

Virk, Naunidh; Autès, Gabriel; Yazyev, Oleg V.

2018-04-01

We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi2Se3 . Realistic models of experimentally observed Bi2Se3 nanowires and nanoribbons are considered using the tight-binding method. At low energies, the band structures are composed of a series of evenly spaced degenerate subbands resulting from circumferential confinement of the topological surface states. The direct band gaps due to the nontrivial π Berry phase show a clear dependence on the circumference. The spin-momentum locking of the topological surface states results in a pronounced 2 π spin rotation around the circumference with the degree of spin polarization dependent on the momentum along the nanostructure. Overall, the band structures and spin textures are more complicated for nanoribbons, which expose two distinct facets. The effects of reduced dimensionality are rationalized with the help of a simple model that considers circumferential quantization of the topological surface states. Furthermore, the surface spin density induced by an electric current along the nanostructure shows a pronounced oscillatory dependence on the charge-carrier energy, which can be exploited in spintronics applications.

Valley dependent g-factor anisotropy in Silicon quantum dots

NASA Astrophysics Data System (ADS)

Ferdous, Rifat; Kawakami, Erika; Scarlino, Pasquale; Nowak, Michal; Klimeck, Gerhard; Friesen, Mark; Coppersmith, Susan N.; Eriksson, Mark A.; Vandersypen, Lieven M. K.; Rahman, Rajib

Silicon (Si) quantum dots (QD) provide a promising platform for a spin based quantum computer, because of the exceptionally long spin coherence times in Si and the existing industrial infrastructure. Due to the presence of an interface and a vertical electric field, the two lowest energy states of a Si QD are primarily composed of two conduction band valleys. Confinement by the interface and the E-field not only affect the charge properties of these states, but also their spin properties through the spin-orbit interaction (SO), which differs significantly from the SO in bulk Si. Recent experiments have found that the g-factors of these states are different and dependent on the direction of the B-field. Using an atomistic tight-binding model, we investigate the electric and magnetic field dependence of the electron g-factor of the valley states in a Si QD. We find that the g-factors are valley dependent and show 180-degree periodicity as a function of an in-plane magnetic field orientation. However, atomic scale roughness can strongly affect the anisotropic g-factors. Our study helps to reconcile disparate experimental observations and to achieve better external control over electron spins in Si QD, by electric and magnetic fields.

Reverse spin-crossover and high-pressure kinetics of the heme iron center relevant for the operation of heme proteins under deep-sea conditions.

PubMed

Troeppner, Oliver; Lippert, Rainer; Shubina, Tatyana E; Zahl, Achim; Jux, Norbert; Ivanović-Burmazović, Ivana

2014-10-20

By design of a heme model complex with a binding pocket of appropriate size and flexibility, and by elucidating its kinetics and thermodynamics under elevated pressures, some of the pressure effects are demonstrated relevant for operation of heme-proteins under deep-sea conditions. Opposite from classical paradigms of the spin-crossover and reaction kinetics, a pressure increase can cause deceleration of the small-molecule binding to the vacant coordination site of the heme-center in a confined space and stabilize a high-spin state of its Fe center. This reverse high-pressure behavior can be achieved only if the volume changes related to the conformational transformation of the cavity can offset the volume changes caused by the substrate binding. It is speculated that based on these criteria nature could make a selection of structures of heme pockets that assist in reducing metabolic activity and enzymatic side reactions under extreme pressure conditions. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Homogeneous Immunoassays: Historical Perspective and Future Promise

NASA Astrophysics Data System (ADS)

Ullman, Edwin F.

1999-06-01

The founding and growth of Syva Company is examined in the context of its leadership role in the development of homogeneous immunoassays. The simple mix and read protocols of these methods offer advantages in routine analytical and clinical applications. Early homogeneous methods were based on insensitive detection of immunoprecipitation during antigen/antibody binding. The advent of reporter groups in biology provided a means of quantitating immunochemical binding by labeling antibody or antigen and physically separating label incorporated into immune complexes from free label. Although high sensitivity was achieved, quantitative separations were experimentally demanding. Only when it became apparent that reporter groups could provide information, not only about the location of a molecule but also about its microscopic environment, was it possible to design practical non-separation methods. The evolution of early homogenous immunoassays was driven largely by the development of improved detection strategies. The first commercial spin immunoassays, developed by Syva for drug abuse testing during the Vietnam war, were followed by increasingly powerful methods such as immunochemical modulation of enzyme activity, fluorescence, and photo-induced chemiluminescence. Homogeneous methods that quantify analytes at femtomolar concentrations within a few minutes now offer important new opportunities in clinical diagnostics, nucleic acid detection and drug discovery.

Static holes in the geometrically frustrated bow-tie ladder

NASA Astrophysics Data System (ADS)

Martins, George B.; Brenig, Wolfram

2008-10-01

We investigate the doping of a geometrically frustrated spin ladder with static holes by a complementary approach using exact diagonalization and quantum dimers. Results for thermodynamic properties, the singlet density of states, the hole-binding energy and the spin correlations will be presented. For the undoped systems the ground state is non-degenerate, with translationally invariant nearest-neighbor spin correlations. For the doped case, we find that static holes polarize their vicinity through a localization of singlets, reducing the frustration. This polarization induces short range repulsive forces between two holes and an oscillatory behavior of the long range two-hole energy. For most quantities investigated, we find very good agreement between the quantum dimer approach and the results from exact diagonalization.

Static Holes in Geometrically Frustrated Bow Tie Ladder

NASA Astrophysics Data System (ADS)

Martins, George; Brenig, Wolfram

2007-03-01

Doping of the geometrically frustrated bow-tie spin ladder with static holes is investigated by a complementary approach using exact diagonalization and hard-core quantum dimers. Results for the thermodynamics in the undoped case, the singlet density of states, the hole-binding energy, and the spin correlations will be presented. We find that the static holes polarize their vicinity by a localization of singlets in order to reduce the frustration. As a consequence the singlet polarization cloud induces short range repulsive forces between the holes with oscillatory longer range behavior. For those systems we have studied, most results for the quantum dimer approach are found to be qualitatively if not quantitatively in agreement with exact diagonalization. The ground state of the undoped system is non-degenerate with translationally invariant nearest-neighbor spin correlations up to a few unit cells, which is consistent with a spin liquid state or a valence bond crystal with very large unit cell. C. Waldtmann, A. Kreutzmann, U. Schollwock, K. Maisinger, and H.-U. Everts, Phys. Rev. B 62, 9472 (2000).

First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors

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

Schulthess, Thomas C; Temmerman, Walter M; Szotek, Zdzislawa

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extractingmore » binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.« less

The green hemoproteins of bovine erythrocytes. II. Spectral, ligand-binding, and electrochemical properties.

PubMed

DeFilippi, L J; Hultquist, D E

1978-05-10

The two green hemoproteins isolated from bovine erythrocytes (form I and form II) have been characterized as to spectral, electrochemical, and chemical properties. The absorption spectra of the isolated hemoproteins are typical of high spin ferric states. Reduction of the hemoproteins yields high spin ferrohemoproteins. Complexation of the ferrohemoproteins with CO and the ferrihemoproteins with cyanide yields low spin complexes, demonstrating the presence of an exchangeable weak field ligand in both the ferrous and ferric states of the hemoproteins. The differences in position and intensity of the absorption peaks of the visible spectra allow the two forms to be distinguished from one another. The midpoint potential of forms I and II were found to be +0.075 and +0.019 V, respectively, at pH 6.4 and +0.038 and -0.005 V, respectively, at pH 7.0. This is consistent with the gaining of 1 proton/electron during the reduction. The Nernst plot reveals an unusual 0.5-electron transfer, whereas a quantitative titration demonstrates a 1-electron transfer. Form I binds cyanide more tightly than form II (KD of 84 and 252 micrometer, respectively). The observed spectral, electrochemical, and ligand-binding differences between forms I and II can be explained in terms of a greater electron-withdrawing ability of the side chains of the heme of form I relative to the heme of form II.

Electronic and spin structure of the wide-band-gap topological insulator: Nearly stoichiometric Bi2Te2S

NASA Astrophysics Data System (ADS)

Annese, E.; Okuda, T.; Schwier, E. F.; Iwasawa, H.; Shimada, K.; Natamane, M.; Taniguchi, M.; Rusinov, I. P.; Eremeev, S. V.; Kokh, K. A.; Golyashov, V. A.; Tereshchenko, O. E.; Chulkov, E. V.; Kimura, A.

2018-05-01

We have grown the phase-homogeneous ternary compound with composition Bi2Te1.85S1.15 very close to the stoichiometric Bi2Te2S . The measurements performed with spin- and angle-resolved photoelectron spectroscopy as well as density functional theory and G W calculations revealed a wide-band-gap three-dimensional topological insulator phase. The surface electronic spectrum is characterized by the topological surface state (TSS) with Dirac point located above the valence band and Fermi level lying in the band gap. TSS band dispersion and constant energy contour manifest a weak warping effect near the Fermi level along with in-plane and out-of-plane spin polarization along the Γ ¯-K ¯ line. We identified four additional states at deeper binding energies with high in-plane spin polarization.

Dirac topological insulator in the dz2 manifold of a honeycomb oxide

NASA Astrophysics Data System (ADS)

Lado, J. L.; Pardo, V.

2016-09-01

We show by means of ab initio calculations and tight-binding modeling that an oxide system based on a honeycomb lattice can sustain topologically nontrivial states if a single orbital dominates the spectrum close to the Fermi level. In such a situation, the low-energy spectrum is described by two Dirac equations that become nontrivially gapped when spin-orbit coupling (SOC) is switched on. We provide one specific example but the recipe is general. We discuss a realization of this starting from a conventional spin-1/2 honeycomb antiferromagnet whose states close to the Fermi energy are dz2 orbitals. Switching off magnetism by atomic substitution and ensuring that the electronic structure becomes two-dimensional is sufficient for topologicality to arise in such a system. By deriving a tight-binding Wannier Hamiltonian, we find that the gap in such a model scales linearly with SOC, opposed to other oxide-based topological insulators, where smaller gaps tend to appear by construction of the lattice. We show that the quantum spin Hall state in this system survives in the presence of off-plane magnetism and the orbital magnetic field and we discuss its Landau level spectra, showing that our recipe provides a dz2 realization of the Kane-Mele model.

Electron Paramagnetic Resonance Studies of Spin-Labeled Hemoglobins and Their Implications to the Nature of Cooperative Oxygen Binding to Hemoglobin*

PubMed Central

Ho, Chien; Baldassare, Joseph J.; Charache, Samuel

1970-01-01

The spin label technique has been used to study human hemoglobins A, F, Zürich, and Chesapeake as a function of carbon monoxide saturation. The experimental results suggest that the changes in the electron paramagnetic resonance spectra of hemoglobin labeled with N-(1-oxyl-2,2,6,6-tetramethyl-4-piperidinyl)iodoacetamide depend on the state of ligation of more than one heme group. For those hemoglobins with full or large cooperative ligand binding (such as A, F, and Zürich), there is a lack of isosbestic points in the spectra as a function of CO saturation. However, for those hemoglobins with little or no cooperative ligand binding (such as Chesapeake and methemoglobins), there is a sharp set of isosbestic points. These findings confirm and extend the early work of McConnell and co-workers. The absence of a set of isosbestic points in those hemoglobins with full cooperative ligand binding is consistent with the sequential model of Koshland, Némethy, and Filmer for cooperative oxygen binding to hemoglobin. The present results, with hemoglobin variants having known amino acid substitutions, also focus on the importance of the interactions among the amino acid residues located at α1-β2 or α2-β1 subunit contacts for the functioning of hemoglobin as an oxygen carrier. In addition, the resonance spectra of the spin label are very sensitive to small structural variations around the heme groups in the β- or γ-chains where the labels are attached. The results of the spin label experiment are discussed in relation to recent findings on the mechanism of oxygenation of hemoglobin from the nuclear magnetic resonance studies of this laboratory and the x-ray crystallographic analysis of Perutz and co-workers. PMID:4316679

Bonding in the first-row diatomic molecules within the local spin-density approximation

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

Painter, G.S.; Averill, F.W.

1982-08-15

The Hohenberg-Kohn-Sham density-functional equations in the local spin-density approximation (LSDA) have been solved with essentially no loss of accuracy for dimers of the first row of the Periodic Table with the use of a fully-self-consistent spin-polarized Gaussian-orbital approach. Spectroscopic constants (binding energies, equilibrium separations, and ground-state vibrational frequencies) have been derived from the calculated potential-energy curves. Intercomparison of results obtained using the exchange-correlation functionals of Slater (scaled exchange or X..cap alpha..), Gunnarsson and Lundqvist (GL), and Vosko, Wilk, and Nusair (VWN) permits assessment of the relative merits of each and serves to identify general shortcomings in the LSDA. Basic trendsmore » are similar for each functional, but the treatment of the spin dependence of the exchange-correlation energy in the GL and VWN functionals yields a variation of the binding energy across the series which is more systematic than that in the X..cap alpha.. approximation. Agreement between the present results and those of Dunlap, Connolly, and Sabin in the X..cap alpha.., approximation confirms the accuracy of the variational charge-density-fit procedure used in the latter work. The refinements in correlation treatment within the VWN functional are reflected in improvements in binding energies which are only slight for most dimers in the series. This behavior is attributed to the error remaining in the exchange channel within the LSDA and demonstrates the necessity for self-interaction corrections for more accurate binding-energy determinations. Within the current LSDA, absolute accuracies of the VWN functional for the first-row dimers are within 2.3 eV for binding energies, 0.07 a.u. for bond lengths, and approx.200 cm/sup -1/ for vibrational frequencies.« less

Characterization and crystal structure of lysine insensitive Corynebacterium glutamicum dihydrodipicolinate synthase (cDHDPS) protein

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

Rice, E.A.; Bannon, G.A.; Glenn, K.C.

2008-11-21

The lysine insensitive Corynebacterium glutamicum dihydrodipicolinate synthase enzyme (cDHDPS) was recently successfully introduced into maize plants to enhance the level of lysine in the grain. To better understand lysine insensitivity of the cDHDPS, we expressed, purified, kinetically characterized the protein, and solved its X-ray crystal structure. The cDHDPS enzyme has a fold and overall structure that is highly similar to other DHDPS proteins. A noteworthy feature of the active site is the evidence that the catalytic lysine residue forms a Schiff base adduct with pyruvate. Analyses of the cDHDPS structure in the vicinity of the putative binding site for S-lysinemore » revealed that the allosteric binding site in the Escherichia coli DHDPS protein does not exist in cDHDPS due to three non-conservative amino acids substitutions, and this is likely why cDHDPS is not feedback inhibited by lysine.« less

pH-insensitive electrostatic interaction of carmoisine with two serum proteins: a possible caution on its uses in food and pharmaceutical industry.

PubMed

Datta, Shubhashis; Mahapatra, Niharendu; Halder, Mintu

2013-07-05

Here we have investigated the binding of carmoisine, a water-soluble azo food colorant, with serum proteins (HSA and BSA) by fluorescence and UV-VIS spectroscopy, circular dichroism and molecular docking studies. Results indicate that fluorescence quenching of protein has been due to site-specific binding of the dye with biomacromolecules. Site marker competitive binding and molecular docking explorations show that interaction occurs in the sub-domain ІІA of HSA and the sub-domains ІІA and ІB in the case of BSA. Conformational investigation indicates that dye binding modifies the secondary structure of proteins and this also alters the microenvironment of the tryptophan(s). The interaction is found to be pH-insensitive which can have relevance to the toxicological profiles of the dye, and ionic strength dependence of binding can be exploited in protein purification mediated by such food colorants. Copyright © 2013 Elsevier B.V. All rights reserved.

A photonic link for donor spin qubits in silicon

NASA Astrophysics Data System (ADS)

Simmons, Stephanie

Atomically identical donor spin qubits in silicon offer excellent native quantum properties, which match or outperform many qubit rivals. To scale up such systems it would be advantageous to connect silicon donor spin qubits in a cavity-QED architecture. Many proposals in this direction introduce strong electric dipole interactions to the otherwise largely isolated spin qubit ground state in order to couple to superconducting cavities. Here I present an alternative approach, which uses the built-in strong electric dipole (optical) transitions of singly-ionized double donors in silicon. These donors, such as chalcogen donors S +, Se + and Te +, have the same ground-state spin Hamiltonians as shallow donors yet offer mid-gap binding energies and mid-IR optical access to excited orbital states. This photonic link is spin-selective which could be harnessed to measure and couple donor qubits using photonic cavity-QED. This approach should be robust to device environments with variable strains and electric fields, and will allow for CMOS- compatible, bulk-like, spatially separated donor qubit placement, optical parity measurements, and 4.2K operation. I will present preliminary data in support of this approach, including 4.2K optical initialization/readout in Earth's magnetic field, where long T1 and T2 times have been measured.

Electronic transport in the quantum spin Hall state due to the presence of adatoms in graphene

NASA Astrophysics Data System (ADS)

Lima, Leandro; Lewenkopf, Caio

Heavy adatoms, even at low concentrations, are predicted to turn a graphene sheet into a topological insulator with substantial gap. The adatoms mediate the spin-orbit coupling that is fundamental to the quantum spin Hall effect. The adatoms act as local spin-orbit scatterer inducing hopping processes between distant carbon atoms giving origin to transverse spin currents. Although there are effective models that describe spectral properties of such systems with great detail, quantitative theoretical work for the transport counterpart is still lacking. We developed a multiprobe recursive Green's function technique with spin resolution to analyze the transport properties for large geometries. We use an effective tight-binding Hamiltonian to describe the problem of adatoms randomly placed at the center of the honeycomb hexagons, which is the case for most transition metals. Our choice of current and voltage probes is favorable to experiments since it filters the contribution of only one spin orientation, leading to a quantized spin Hall conductance of e2 / h . We also discuss the electronic propagation in the system by imaging the local density of states and the electronic current densities. The authors acknowledge the Brazilian agencies CNPq, CAPES, FAPERJ and INCT de Nanoestruturas de Carbono for financial support.

Pairing versus phase coherence of doped holes in distinct quantum spin backgrounds

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Sheng, D. N.; Weng, Zheng-Yu

2018-03-01

We examine the pairing structure of holes injected into two distinct spin backgrounds: a short-range antiferromagnetic phase versus a symmetry protected topological phase. Based on density matrix renormalization group (DMRG) simulation, we find that although there is a strong binding between two holes in both phases, phase fluctuations can significantly influence the pair-pair correlation depending on the spin-spin correlation in the background. Here the phase fluctuation is identified as an intrinsic string operator nonlocally controlled by the spins. We show that while the pairing amplitude is generally large, the coherent Cooper pairing can be substantially weakened by the phase fluctuation in the symmetry-protected topological phase, in contrast to the short-range antiferromagnetic phase. It provides an example of a non-BCS mechanism for pairing, in which the paring phase coherence is determined by the underlying spin state self-consistently, bearing an interesting resemblance to the pseudogap physics in the cuprate.

Angle and frequency dependence of self-energy from spin fluctuation mediated d-wave pairing for high temperature superconductors.

PubMed

Hong, Seung Hwan; Choi, Han-Yong

2013-09-11

We investigated the characteristics of spin fluctuation mediated superconductivity employing the Eliashberg formalism. The effective interaction between electrons was modeled in terms of the spin susceptibility measured by inelastic neutron scattering experiments on single crystal La(2-x)Sr(x)CuO4 superconductors. The diagonal self-energy and off-diagonal self-energy were calculated by solving the coupled Eliashberg equation self-consistently for the chosen spin susceptibility and tight-binding dispersion of electrons. The full momentum and frequency dependence of the self-energy is presented for optimally doped, overdoped, and underdoped LSCO cuprates in a superconductive state. These results may be compared with the experimentally deduced self-energy from ARPES experiments.

Nuclear magnetic resonance studies of high-spin ferric hemoproteins.

PubMed

Morishmima, I; Ogawa, S; Inubushi, T; Iizuka, T

1978-01-01

220 MHz proton Fourier transform (FT) NMR with quadrature phase detection (QPD) technique is applied to observe largely hyperfine-shifted signals of various hemoproteins and hemoenzymes in ferric high-spin state. The binding of F-, OCN-, SCN-, and CH3OH to the ferric heme iron in high-spin state in various hemoproteins has been studied by the use of FT/QPD technique at 220 MHz. The binding of formate ion to metmyoglobin (metMb) has also been studied. The spectrum of the formate complex was compared with that of hemoglobin M Milwaukee where carboxylate groups are bound to the hemes of the beta subunits. The acid-base transition of ferric myoglobin (Mb) was confirmed by monitoring the pH-dependent shift of the heme side methyl signals with the reflection point at pH 9.1. This finding is analyzed on the basis of rapid exchange between alkaline (low spin) and acidic (high spin) forms accompanied by the dissociation and association of one proton in the ferric Mb. The structure of the heme environment of ferric horseradish peroxidase (HRP) was studied. The pH-dependent features of NMR spectra of the ferric enzyme and its complexes with cyanide and azide were discussed in terms of heme environmental structures, comparing with the case of metMb. The results were interpreted as follows: There exists an ionizable amino group near the heme responsible for the ligand binding reactions of the enzyme, which modulates the entry of external azide to the heme iron through protolytic equilibrium of this group. The pK value of this group was determined to be 5.9 by monitoring the pH-dependent shift of the heme peripheral methyl signals of the native enzyme, indicating that the group is probably a histidyl residue. Acid-alkaline transition of metMb was confirmed to associate with the proton dissociation of an iron-bound water molecule, whereas in HRP, pH-dependent spin state change characterized by pK 11 is attributed not to the simple protolytic reaction of the iron-bound water but to the direct coordination of an amino acid residue of the polypeptide chain to the ferric heme iron. Histidyl imidazole is a possible candidate for the new sixth iron ligand in alkaline peroxidase above pH 11. Interaction of HRP with electron donor(indolepropionic acid, IPA) was also studied. The hyperfine-shifted proton signals of the heme peripheral groups of the enzyme showed a small but significant shift with stepwise additions of IPA, indicating that the donor binds at a specific site of HRP. There results are interpreted in terms of the interaction between the enzyme and the donor at the heme edge site.

Site-Directed Spin Labeling Reveals Pentameric Ligand-Gated Ion Channel Gating Motions

PubMed Central

Dellisanti, Cosma D.; Ghosh, Borna; Hanson, Susan M.; Raspanti, James M.; Grant, Valerie A.; Diarra, Gaoussou M.; Schuh, Abby M.; Satyshur, Kenneth; Klug, Candice S.; Czajkowski, Cynthia

2013-01-01

Pentameric ligand-gated ion channels (pLGICs) are neurotransmitter-activated receptors that mediate fast synaptic transmission. In pLGICs, binding of agonist to the extracellular domain triggers a structural rearrangement that leads to the opening of an ion-conducting pore in the transmembrane domain and, in the continued presence of neurotransmitter, the channels desensitize (close). The flexible loops in each subunit that connect the extracellular binding domain (loops 2, 7, and 9) to the transmembrane channel domain (M2–M3 loop) are essential for coupling ligand binding to channel gating. Comparing the crystal structures of two bacterial pLGIC homologues, ELIC and the proton-activated GLIC, suggests channel gating is associated with rearrangements in these loops, but whether these motions accurately predict the motions in functional lipid-embedded pLGICs is unknown. Here, using site-directed spin labeling (SDSL) electron paramagnetic resonance (EPR) spectroscopy and functional GLIC channels reconstituted into liposomes, we examined if, and how far, the loops at the ECD/TMD gating interface move during proton-dependent gating transitions from the resting to desensitized state. Loop 9 moves ∼9 Å inward toward the channel lumen in response to proton-induced desensitization. Loop 9 motions were not observed when GLIC was in detergent micelles, suggesting detergent solubilization traps the protein in a nonactivatable state and lipids are required for functional gating transitions. Proton-induced desensitization immobilizes loop 2 with little change in position. Proton-induced motion of the M2–M3 loop was not observed, suggesting its conformation is nearly identical in closed and desensitized states. Our experimentally derived distance measurements of spin-labeled GLIC suggest ELIC is not a good model for the functional resting state of GLIC, and that the crystal structure of GLIC does not correspond to a desensitized state. These findings advance our understanding of the molecular mechanisms underlying pLGIC gating. PMID:24260024

Effectiveness of large booms as nutation dampers for spin stabilized spacecraft

NASA Technical Reports Server (NTRS)

Eke, F. O.

1991-01-01

The issue of using long slender booms as pendulous nutation damping devices on spinning aircraft is discussed. Motivation comes from experience with the Galileo Spacecraft, whose magnetometer boom also serves as a passive nutation damper for the spacecraft. Performance analysis of a spacecraft system equipped with such systems are relatively insensitive to changes in the damping constant of the device. However, the size and arrangement of such a damper raises important questions concerning spacecraft stability in general.

Effects of spin excitons on the surface states of SmB 6 : A photoemission study

DOE PAGES

Arab, Arian; Gray, A. X.; Nemšák, S.; ...

2016-12-12

We present the results of a high-resolution valence-band photoemission spectroscopic study of SmB 6 which shows evidence for a V-shaped density of states of surface origin within the bulk gap. The spectroscopy data are interpreted in terms of the existence of heavy 4 f surface states, which may be useful in resolving the controversy concerning the disparate surface Fermi-surface velocities observed in experiments. Most importantly, we find that the temperature dependence of the valence-band spectrum indicates that a small feature appears at a binding energy of about - 9 meV at low temperatures. We also attribute this feature tomore » a resonance caused by the spin-exciton scattering in SmB 6 which destroys the protection of surface states due to time-reversal invariance and spin-momentum locking. Thus, the existence of a low-energy spin exciton may be responsible for the scattering, which suppresses the formation of coherent surface quasiparticles and the appearance of the saturation of the resistivity to temperatures much lower than the coherence temperature associated with the opening of the bulk gap.« less

Interaction of lipids with the neurotensin receptor 1.

PubMed

Bolivar, Juan H; Muñoz-García, Juan C; Castro-Dopico, Tomas; Dijkman, Patricia M; Stansfeld, Phillip J; Watts, Anthony

2016-06-01

Information about lipid-protein interactions for G protein-coupled receptors (GPCRs) is scarce. Here, we use electron spin resonance (ESR) and spin-labelled lipids to study lipid interactions with the rat neurotensin receptor 1 (NTS1). A fusion protein containing rat NTS1 fully able to bind its ligand neurotensin was reconstituted into phosphatidylcholine (PC) bilayers at specific lipid:protein molar ratios. The fraction of motionally restricted lipids in the range of 40:1 to 80:1 lipids per receptor suggested an oligomeric state of the protein, and the result was unaffected by increasing the hydrophobic thickness of the lipid bilayer from C-18 to C-20 or C-22 chain length PC membranes. Comparison of the ESR spectra of different spin-labelled lipids allowed direct measurement of lipid binding constants relative to PC (Kr), with spin-labelled phosphatidylethanolamine (PESL), phosphatidylserine (PSSL), stearic acid (SASL), and a spin labelled cholesterol analogue (CSL) Kr values of 1.05±0.05, 1.92±0.08, 5.20±0.51 and 0.91±0.19, respectively. The results contrast with those from rhodopsin, the only other GPCR studied this way, which has no selectivity for the lipids analysed here. Molecular dynamics simulations of NTS1 in bilayers are in agreement with the ESR data, and point to sites in the receptor where PS could interact with higher affinity. Lipid selectivity could be necessary for regulation of ligand binding, oligomerisation and/or G protein activation processes. Our results provide insight into the potential modulatory mechanisms that lipids can exert on GPCRs. Copyright © 2016 Elsevier B.V. All rights reserved.

The stabilization mechanism of titanium cluster

NASA Astrophysics Data System (ADS)

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

2015-05-01

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

Measurements of heme relaxation and ligand recombination in strong magnetic fields.

PubMed

Zhang, Zhenyu; Benabbas, Abdelkrim; Ye, Xiong; Yu, Anchi; Champion, Paul M

2009-08-06

Heme cooling signals and diatomic ligand recombination kinetics are measured in strong magnetic fields (up to 10 T). We examined diatomic ligand recombination to heme model compounds (NO and CO), myoglobin (NO and O(2)), and horseradish peroxidase (NO). No magnetic field induced rate changes in any of the samples were observed within the experimental detection limit. However, in the case of CO binding to heme in glycerol and O(2) binding to myoglobin, we observe a small magnetic field dependent change in the early time amplitude of the optical response that is assigned to heme cooling. One possibility, consistent with this observation, is that there is a weak magnetic field dependence of the nonradiative branching ratio into the vibrationally hot electronic ground state during CO photolysis. Ancillary studies of the "spin-forbidden" CO binding reaction in a variety of heme compounds in the absence of magnetic field demonstrate a surprisingly wide range for the Arrhenius prefactor. We conclude that CO binding to heme is not always retarded by unfavorable spin selection rules involving a double spin-flip superexchange mechanism. In fact, it appears that the small prefactor ( approximately 10(9) s(-1)) found for CO rebinding to Mb may be anomalous, rather than the general rule for heme-CO rebinding. These results point to unresolved fundamental issues that underlie the theory of heme-ligand photolysis and rebinding.

Interface roughness mediated phonon relaxation rates in Si quantum dots.

NASA Astrophysics Data System (ADS)

Ferdous, Rifat; Hsueh, Yuling; Klimeck, Gerhard; Rahman, Rajib

2015-03-01

Si QDs are promising candidates for solid-state quantum computing due to long spin coherence times. However, the valley degeneracy in Si adds an additional degree of freedom to the electronic structure. Although the valley and orbital indices can be uniquely identified in an ideal Si QD, interface roughness mixes valley and orbital states in realistic dots. Such valley-orbit coupling can strongly influence T1 times in Si QDs. Recent experimental measurements of various relaxation rates differ from previous predictions of phonon relaxation in ideal Si QDs. To understand how roughness affects different relaxation rates, for example spin relaxation due to spin-valley coupling, which is a byproduct of spin-orbit and valley-orbit coupling, we need to understand the effect of valley-orbit coupling on valley relaxation first. Using a full-band atomistic tight-binding description for both the system's electron and electron-phonon hamiltonian, we analyze the effect of atomic-scale interface disorder on phonon induced valley relaxation and spin relaxation in a Si QD. We find that, the valley splitting dependence of valley relaxation rate governs the magnetic field dependence of spin relaxation rate. Our results help understand experimentally measured relaxation times.

Influence of the photon orbital angular momentum on electric dipole transitions: negative experimental evidence.

PubMed

Giammanco, F; Perona, A; Marsili, P; Conti, F; Fidecaro, F; Gozzini, S; Lucchesini, A

2017-01-15

We describe an experiment of atomic spectroscopy devoted to ascertaining whether the orbital angular momentum (OAM) of photons has the same property of interacting with atoms or molecules as occurs for the spin angular momentum (SAM). In our experiment, rubidium vapors are excited by means of laser radiation with different combinations of OAM and SAM, particularly selected to inhibit or enhance the fluorescence according to the selection rules for the electric dipole transitions between the fundamental state and the first excited doublet. Our results clearly show that an electric-dipole-type transition is insensitive to the OAM value, and provide an original validation of a problem long debated in theoretical works.

A quasi-optical and corrugated waveguide microwave transmission system for simultaneous dynamic nuclear polarization NMR on two separate 14.1 T spectrometers

PubMed Central

Dubroca, Thierry; Smith, Adam N.; Pike, Kevin J.; Froud, Stuart; Wylde, Richard; Trociewitz, Bianca; McKay, Johannes; Mentink-Vigier, Frederic; van Tol, Johan; Wi, Sungsool; Brey, William; Long, Joanna R.; Frydman, Lucio; Hill, Stephen

2018-01-01

Nuclear magnetic resonance (NMR) is an intrinsically insensitive technique, with Boltzmann distributions of nuclear spin states on the order of parts per million in conventional magnetic fields. To overcome this limitation, dynamic nuclear polarization (DNP) can be used to gain up to three orders of magnitude in signal enhancement, which can decrease experimental time by up to six orders of magnitude. In DNP experiments, nuclear spin polarization is enhanced by transferring the relatively larger electron polarization to NMR active nuclei via microwave irradiation. Here, we describe the design and performance of a quasi-optical system enabling the use of a single 395 GHz gyrotron microwave source to simultaneously perform DNP experiments on two different 14.1 T (1H 600 MHz) NMR spectrometers: one configured for magic angle spinning (MAS) solid state NMR; the other configured for solution state NMR experiments. In particular, we describe how the high power microwave beam is split, transmitted, and manipulated between the two spectrometers. A 13C enhancement of 128 is achieved via the cross effect for alanine, using the nitroxide biradical AMUPol, under MAS-DNP conditions at 110 K, while a 31P enhancement of 160 is achieved via the Overhauser effect for triphenylphosphine using the monoradical BDPA under solution NMR conditions at room temperature. The latter result is the first demonstration of Overhauser DNP in the solution state at a field of 14.1 T (1H 600 MHz). Moreover these results have been produced with large sample volumes (~100 μL, i.e. 3 mm diameter NMR tubes). PMID:29459343

A quasi-optical and corrugated waveguide microwave transmission system for simultaneous dynamic nuclear polarization NMR on two separate 14.1 T spectrometers

NASA Astrophysics Data System (ADS)

Dubroca, Thierry; Smith, Adam N.; Pike, Kevin J.; Froud, Stuart; Wylde, Richard; Trociewitz, Bianca; McKay, Johannes; Mentink-Vigier, Frederic; van Tol, Johan; Wi, Sungsool; Brey, William; Long, Joanna R.; Frydman, Lucio; Hill, Stephen

2018-04-01

Nuclear magnetic resonance (NMR) is an intrinsically insensitive technique, with Boltzmann distributions of nuclear spin states on the order of parts per million in conventional magnetic fields. To overcome this limitation, dynamic nuclear polarization (DNP) can be used to gain up to three orders of magnitude in signal enhancement, which can decrease experimental time by up to six orders of magnitude. In DNP experiments, nuclear spin polarization is enhanced by transferring the relatively larger electron polarization to NMR active nuclei via microwave irradiation. Here, we describe the design and performance of a quasi-optical system enabling the use of a single 395 GHz gyrotron microwave source to simultaneously perform DNP experiments on two different 14.1 T (1H 600 MHz) NMR spectrometers: one configured for magic angle spinning (MAS) solid state NMR; the other configured for solution state NMR experiments. In particular, we describe how the high power microwave beam is split, transmitted, and manipulated between the two spectrometers. A 13C enhancement of 128 is achieved via the cross effect for alanine, using the nitroxide biradical AMUPol, under MAS-DNP conditions at 110 K, while a 31P enhancement of 160 is achieved via the Overhauser effect for triphenylphosphine using the monoradical BDPA under solution NMR conditions at room temperature. The latter result is the first demonstration of Overhauser DNP in the solution state at a field of 14.1 T (1H 600 MHz). Moreover these results have been produced with large sample volumes (∼100 μL, i.e. 3 mm diameter NMR tubes).

A quasi-optical and corrugated waveguide microwave transmission system for simultaneous dynamic nuclear polarization NMR on two separate 14.1 T spectrometers.

PubMed

Dubroca, Thierry; Smith, Adam N; Pike, Kevin J; Froud, Stuart; Wylde, Richard; Trociewitz, Bianca; McKay, Johannes; Mentink-Vigier, Frederic; van Tol, Johan; Wi, Sungsool; Brey, William; Long, Joanna R; Frydman, Lucio; Hill, Stephen

2018-04-01

Nuclear magnetic resonance (NMR) is an intrinsically insensitive technique, with Boltzmann distributions of nuclear spin states on the order of parts per million in conventional magnetic fields. To overcome this limitation, dynamic nuclear polarization (DNP) can be used to gain up to three orders of magnitude in signal enhancement, which can decrease experimental time by up to six orders of magnitude. In DNP experiments, nuclear spin polarization is enhanced by transferring the relatively larger electron polarization to NMR active nuclei via microwave irradiation. Here, we describe the design and performance of a quasi-optical system enabling the use of a single 395 GHz gyrotron microwave source to simultaneously perform DNP experiments on two different 14.1 T ( 1 H 600 MHz) NMR spectrometers: one configured for magic angle spinning (MAS) solid state NMR; the other configured for solution state NMR experiments. In particular, we describe how the high power microwave beam is split, transmitted, and manipulated between the two spectrometers. A 13 C enhancement of 128 is achieved via the cross effect for alanine, using the nitroxide biradical AMUPol, under MAS-DNP conditions at 110 K, while a 31 P enhancement of 160 is achieved via the Overhauser effect for triphenylphosphine using the monoradical BDPA under solution NMR conditions at room temperature. The latter result is the first demonstration of Overhauser DNP in the solution state at a field of 14.1 T ( 1 H 600 MHz). Moreover these results have been produced with large sample volumes (∼100 µL, i.e. 3 mm diameter NMR tubes). Copyright © 2018 Elsevier Inc. All rights reserved.

A spin transition mechanism for cooperative adsorption in metal-organic frameworks

NASA Astrophysics Data System (ADS)

Reed, Douglas A.; Keitz, Benjamin K.; Oktawiec, Julia; Mason, Jarad A.; Runčevski, Tomče; Xiao, Dianne J.; Darago, Lucy E.; Crocellà, Valentina; Bordiga, Silvia; Long, Jeffrey R.

2017-10-01

Cooperative binding, whereby an initial binding event facilitates the uptake of additional substrate molecules, is common in biological systems such as haemoglobin. It was recently shown that porous solids that exhibit cooperative binding have substantial energetic benefits over traditional adsorbents, but few guidelines currently exist for the design of such materials. In principle, metal-organic frameworks that contain coordinatively unsaturated metal centres could act as both selective and cooperative adsorbents if guest binding at one site were to trigger an electronic transformation that subsequently altered the binding properties at neighbouring metal sites. Here we illustrate this concept through the selective adsorption of carbon monoxide (CO) in a series of metal-organic frameworks featuring coordinatively unsaturated iron(II) sites. Functioning via a mechanism by which neighbouring iron(II) sites undergo a spin-state transition above a threshold CO pressure, these materials exhibit large CO separation capacities with only small changes in temperature. The very low regeneration energies that result may enable more efficient Fischer-Tropsch conversions and extraction of CO from industrial waste feeds, which currently underutilize this versatile carbon synthon. The electronic basis for the cooperative adsorption demonstrated here could provide a general strategy for designing efficient and selective adsorbents suitable for various separations.

Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

NASA Astrophysics Data System (ADS)

Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib

2018-05-01

Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

Magnetic properties of graphene quantum dots

NASA Astrophysics Data System (ADS)

Espinosa-Ortega, T.; Luk'yanchuk, I. A.; Rubo, Y. G.

2013-05-01

Using the tight-binding approximation we calculated the diamagnetic susceptibility of graphene quantum dots (GQDs) of different geometrical shapes and characteristic sizes of 2-10 nm, when the magnetic properties are governed by the electron edge states. Two types of edge states can be discerned: the zero-energy states (ZESs), located exactly at the zero-energy Dirac point, and the dispersed edge states (DESs), with the energy close but not exactly equal to zero. DESs are responsible for a temperature-independent diamagnetic response, while ZESs provide a temperature-dependent spin paramagnetism. Hexagonal, circular, and randomly shaped GQDs contain mainly DESs, and, as a result, they are diamagnetic. The edge states of the triangular GQDs are of ZES type. These dots reveal the crossover between spin paramagnetism, dominating for small dots and at low temperatures, and orbital diamagnetism, dominating for large dots and at high temperatures.

Solar-pumped gas laser development

NASA Technical Reports Server (NTRS)

Wilson, J. W.

1981-01-01

The direct conversion of solar radiation into an inverted population for extraction in an optical cavity holds promise as a relatively simple system design. Broad-band photoabsorption in the visible or near-UV range is required to excite large volumes of gas and to ensure good solar absorption efficiency. The state excited must be a metastable state which is not quenched by the parent gas. The emission bandwidth must be less than approximately 10 A. The system should show chemical reversibility and an insensitivity to increasing temperature. Other properties such as good quantum efficiency and kinetic efficiency are also implied. A search of electronic-vibrational transitions in diatomic molecules satisfying these conditions is now in progress. A photodissociation-pumped atomic iodine laser is now being tested under solar pumping conditions. Photodissociation studies for thallium spin-flip metastable formation will begin in the near future.

Fungal toxins bind to the URF13 protein in maize mitochondria and Escherichia coli.

PubMed Central

Braun, C J; Siedow, J N; Levings, C S

1990-01-01

Expression of the maize mitochondrial T-urf13 gene results in a sensitivity to a family of fungal pathotoxins and to methomyl, a structurally unrelated systemic insecticide. Similar effects of pathotoxins and methomyl are observed when T-urf13 is cloned and expressed in Escherichia coli. An interaction between these compounds and the membrane-bound URF13 protein permeabilizes the inner mitochondrial and bacterial plasma membranes. To understand the toxin-URF13 effects, we have investigated whether toxin specifically binds to the URF13 protein. Our studies indicate that toxin binds to the URF13 protein in maize mitochondria and in E. coli expressing URF13. Binding analysis in E. coli reveals cooperative toxin binding. A low level of specific toxin binding is also demonstrated in cms-T and cms-T-restored mitochondria; however, binding does not appear to be cooperative in maize mitochondria. Competition and displacement studies in E. coli demonstrate that toxin binding is reversible and that the toxins and methomyl compete for the same, or for overlapping, binding sites. Two toxin-insensitive URF13 mutants display a diminished capability to bind toxin in E. coli, which identifies residues of URF13 important in toxin binding. A third toxin-insensitive URF13 mutant shows considerable toxin binding in E. coli, demonstrating that toxin binding can occur without causing membrane permeabilization. Our results indicate that toxin-mediated membrane permeabilization only occurs when toxin or methomyl is bound to URF13. PMID:2136632

Positron surface state as a spectroscopic probe for characterizing surfaces of topological insulator materials

NASA Astrophysics Data System (ADS)

Callewaert, Vincent; Shastry, K.; Saniz, Rolando; Makkonen, Ilja; Barbiellini, Bernardo; Assaf, Badih A.; Heiman, Donald; Moodera, Jagadeesh S.; Partoens, Bart; Bansil, Arun; Weiss, A. H.

2016-09-01

Topological insulators are attracting considerable interest due to their potential for technological applications and as platforms for exploring wide-ranging fundamental science questions. In order to exploit, fine-tune, control, and manipulate the topological surface states, spectroscopic tools which can effectively probe their properties are of key importance. Here, we demonstrate that positrons provide a sensitive probe for topological states and that the associated annihilation spectrum provides a technique for characterizing these states. Firm experimental evidence for the existence of a positron surface state near Bi2Te2Se with a binding energy of Eb=2.7 ±0.2 eV is presented and is confirmed by first-principles calculations. Additionally, the simulations predict a significant signal originating from annihilation with the topological surface states and show the feasibility to detect their spin texture through the use of spin-polarized positron beams.

Investigation of charge injection and transport behavior in multilayer structure consisted of ferromagnetic metal and organic polymer under external fields

NASA Astrophysics Data System (ADS)

Zhao, Hua; Meng, Wei-Feng

2017-10-01

In this paper a five layer organic electronic device with alternately placed ferromagnetic metals and organic polymers: ferromagnetic metal/organic layer/ferromagnetic metal/organic layer/ferromagnetic metal, which is injected a spin-polarized electron from outsides, is studied theoretically using one-dimensional tight binding model Hamiltonian. We calculated equilibrium state behavior after an electron with spin is injected into the organic layer of this structure, charge density distribution and spin polarization density distribution of this injected spin-polarized electron, and mainly studied possible transport behavior of the injected spin polarized electron in this multilayer structure under different external electric fields. We analyze the physical process of the injected electron in this multilayer system. It is found by our calculation that the injected spin polarized electron exists as an electron-polaron state with spin polarization in the organic layer and it can pass through the middle ferromagnetic layer from the right-hand organic layer to the left-hand organic layer by the action of increasing external electric fields, which indicates that this structure may be used as a possible spin-polarized charge electronic device and also may provide a theoretical base for the organic electronic devices and it is also found that in the boundaries between the ferromagnetic layer and the organic layer there exist induced interface local dipoles due to the external electric fields.

Characterization of lithium coordination sites with magic-angle spinning NMR

NASA Astrophysics Data System (ADS)

Haimovich, A.; Goldbourt, A.

2015-05-01

Lithium, in the form of lithium carbonate, is one of the most common drugs for bipolar disorder. Lithium is also considered to have an effect on many other cellular processes hence it possesses additional therapeutic as well as side effects. In order to quantitatively characterize the binding mode of lithium, it is required to identify the interacting species and measure their distances from the metal center. Here we use magic-angle spinning (MAS) solid-state NMR to study the binding site of lithium in complex with glycine and water (LiGlyW). Such a compound is a good enzyme mimetic since lithium is four-coordinated to one water molecule and three carboxylic groups. Distance measurements to carbons are performed using a 2D transferred echo double resonance (TEDOR) MAS solid-state NMR experiment, and water binding is probed by heteronuclear high-resolution proton-lithium and proton-carbon correlation (wPMLG-HETCOR) experiments. Both HETCOR experiments separate the main complex from impurities and non-specifically bound lithium species, demonstrating the sensitivity of the method to probe the species in the binding site. Optimizations of the TEDOR pulse scheme in the case of a quadrupolar nucleus with a small quadrupole coupling constant show that it is most efficient when pulses are positioned on the spin-1/2 (carbon-13) nucleus. Since the intensity of the TEDOR signal is not normalized, careful data analysis that considers both intensity and dipolar oscillations has to be performed. Nevertheless we show that accurate distances can be extracted for both carbons of the bound glycine and that these distances are consistent with the X-ray data and with lithium in a tetrahedral environment. The lithium environment in the complex is very similar to the binding site in inositol monophosphatase, an enzyme associated with bipolar disorder and the putative target for lithium therapy. A 2D TEDOR experiment applied to the bacterial SuhB gene product of this enzyme was designed to probe direct correlations between lithium, the enzyme inhibitor, and the closest carboxyl carbons of the binding site. At this point, the chemical shift of the bound carboxyl groups in this 29 kDa enzyme could be determined.

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

NASA Astrophysics Data System (ADS)

Rincón, Julián; Dagotto, Elbio; Feiguin, Adrian E.

2018-06-01

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized by Hund's coupling. These unconventional "Hund excitons" correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. The photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.

Selective labelling of diazepam-insensitive GABAA receptors in vivo using [3H]Ro 15-4513.

PubMed

Pym, Luanda J; Cook, Susan M; Rosahl, Thomas; McKernan, Ruth M; Atack, John R

2005-11-01

Classical benzodiazepines (BZs), such as diazepam, bind to GABAA receptors containing alpha1, alpha2, alpha3 or alpha5 subunits that are therefore described as diazepam-sensitive (DS) receptors. However, the corresponding binding site of GABAA receptors containing either an alpha4 or alpha6 subunit do not bind the classical BZs and are therefore diazepam-insensitive (DIS) receptors; a difference attributable to a single amino acid (histidine in alpha1, alpha2, alpha3 and alpha5 subunits and arginine in alpha4 and alpha6). Unlike classical BZs, the imidazobenzodiazepines Ro 15-4513 and bretazenil bind to both DS and DIS populations of GABAA receptors. In the present study, an in vivo assay was developed using lorazepam to fully occupy DS receptors such that [3H]Ro 15-4513 was then only able to bind to DIS receptors. When dosed i.v., [3H]Ro 15-4513 rapidly entered and was cleared from the brain, with approximately 70% of brain radioactivity being membrane-bound. Essentially all membrane binding to DS+DIS receptors could be displaced by unlabelled Ro 15-4513 or bretazenil, with respective ID50 values of 0.35 and 1.2 mg kg(-1). A dose of 30 mg kg(-1) lorazepam was used to block all DS receptors in a [3H]Ro 15-1788 in vivo binding assay. When predosed in a [3H]Ro 15-4513 binding assay, lorazepam blocked [3H]Ro 15-4513 binding to DS receptors, with the remaining binding to DIS receptors accounting for 5 and 23% of the total (DS plus DIS) receptors in the forebrain and cerebellum, respectively. The in vivo binding of [3H]Ro 15-4513 to DIS receptors in the presence of lorazepam was confirmed using alpha1H101R knock-in mice, in which alpha1-containing GABAA receptors are rendered diazepam insensitive by mutation of the histidine that confers diazepam sensitivity to arginine. In these mice, and in the presence of lorazepam, there was an increase of in vivo [3H]Ro 15-4513 binding in the forebrain and cerebellum from 4 and 15% to 36 and 59% of the total (i.e. DS plus DIS) [3H]Ro 15-4513 binding observed in the absence of lorazepam.

Physics of the spin gap in the S=1/2 Heisenberg antiferromagnet on kagome

NASA Astrophysics Data System (ADS)

Tchernyshyov, Oleg

2009-03-01

A combination of low spin and strong frustration makes the S=1/2 Heisenberg antiferromagnet on kagome a likely candidate for an unusual ground state and elementary excitations. Exact-diagonalization studies [1] on finite clusters point to a lack of magnetic order in the ground state and to an energy gap of order J/20 for S=1 excitations. The exact nature of the ground state and elementary excitations remains a subject of vigorous debate. Among the proposed ground states are chiral [2] and non-chiral [3] spin liquids and a valence-bond crystal (VBC) [4-5]; spin excitations range from deconfined spinons with a Bose [6] or Fermi statistics [2-3] to magnons [7]. We show that the system behaves as a collection of spinons, quasiparticles with S=1/2 and Fermi statistics, whose motion disturbs valence-bond order. Attraction between spinons, mediated by exchange, binds them into small, massive pairs of S=0 with a binding energy of 0.06 J [8]. The pair formation strongly suppresses the motion of individual spinons and makes the survival of the Singh-Huse VBC plausible. A spin excitation amounts to breaking up a pair into two (nearly) free spinons with S=1. The survival of the VBC is expected to lead to spinon confinement; however, small energy differences between various valence-bond configurations would make the confinement length large. [4pt] [1] Ch. Waldtmann et al., Eur. Phys. J. B 2, 510 (1998).[0pt] [2] J. B. Marston and C. Zeng, J. Appl. Phys. 69, 5962 (1991).[0pt] [3] M. B. Hastings, Phys. Rev. B 63, 014413 (2000).[0pt] [4] P. Nikolic and T. Senthil, Phys. Rev. B 68, 214415 (2003).[0pt] [5] R. R. P. Singh and D. A. Huse, Phys. Rev. B 76, 180407 (2007).[0pt] [6] S. Sachdev, Phys. Rev. B 45, 12377 (1992).[0pt] [7] R. R. P. Singh and D. A. Huse, arXiv:0801.2735. [0pt] [8] Z. Hao and O. Tchernyshyov, the subsequent talk.

Compensated second-order recoupling: application to third spin assisted recoupling†

PubMed Central

Giffard, Mathilde; Hediger, Sabine; Lewandowski, Józef R.; Bardet, Michel; Simorre, Jean-Pierre; Griffin, Robert G.; De Paëpe, Gaël

2015-01-01

We consider the effect of phase shifts in the context of second-order recoupling techniques in solid-state NMR. Notably we highlight conditions leading to significant improvements for the Third Spin Assisted Recoupling (TSAR) mechanism and demonstrate the benefits of resulting techniques for detecting long-distance transfer in biomolecular systems. The modified pulse sequences of PAR and PAIN-CP, Phase-Shifted Proton Assisted Recoupling (AH-PS-PAR) and Phase-Shifted Proton-Assisted Insensitive Nuclei Cross Polarization (ABH-PS-PAIN-CP), still rely on cross terms between heteronuclear dipolar couplings involving assisting protons that mediate zero-quantum polarization transfer between low-γ nuclei (13C–13C, 15N–15N, 15N–13C polarization transfer). Using Average Hamiltonian Theory we show that phase inversion compensates off-resonance contributions and yields improved polarization transfer as well as substantial broadening of the matching conditions. PS-TSAR greatly improves on the standard TSAR based methods because it alleviates their sensitivity to precise RF settings which significantly enhances robustness of the experiments. We demonstrate these new methods on a 19.6 kDa protein (U–[15N, 13C]-YajG) at high magnetic fields (up to 900 MHz 1H frequency) and fast sample spinning (up to 65 kHz MAS frequency). PMID:22513727

Excitation and doping dependence of hole-spin relaxation in bulk GaAs

NASA Astrophysics Data System (ADS)

Krauss, Michael; Hilton, David; Schneider, Hans Christian

2009-03-01

We present theoretical and experimental results on ultrafast hole-spin dynamics in bulk GaAs. By combining a sufficiently realistic bandstructure at the level of an 8x8 k .p theory and a dynamical treatment of the relevant scattering mechanisms [1], we obtain quantitative agreement between the microscopic theoretical results and differential transmission measurements [2] for different excitation conditions. In particular, we examine the dependence of the hole-spin relaxation time on the optically excited carrier density, lattice temperature, and doping concentration. Although the spin relaxation is rather insensitive to changes in the optically excited density and temperature, strong p-doping causes a significantly faster relaxation. [1] M. Krauss, M. Aeschlimann, and H. C. Schneider, Phys.Rev.Lett. 100, 256601 (2008)[2] D. J. Hilton and C. L. Tang, Phys. Rev. Lett. 89, 146601 (2002)

Distribution of localized states from fine analysis of electron spin resonance spectra of organic semiconductors: Physical meaning and methodology

NASA Astrophysics Data System (ADS)

Mishchenko, Andrey S.; Matsui, Hiroyuki; Hasegawa, Tatsuo

2012-02-01

We develop an analytical method for the processing of electron spin resonance (ESR) spectra. The goal is to obtain the distributions of trapped carriers over both their degree of localization and their binding energy in semiconductor crystals or films composed of regularly aligned organic molecules [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.104.056602 104, 056602 (2010)]. Our method has two steps. We first carry out a fine analysis of the shape of the ESR spectra due to the trapped carriers; this reveals the distribution of the trap density of the states over the degree of localization. This analysis is based on the reasonable assumption that the linewidth of the trapped carriers is predetermined by their degree of localization because of the hyperfine mechanism. We then transform the distribution over the degree of localization into a distribution over the binding energies. The transformation uses the relationships between the binding energies and the localization parameters of the trapped carriers. The particular relation for the system under study is obtained by the Holstein model for trapped polarons using a diagrammatic Monte Carlo analysis. We illustrate the application of the method to pentacene organic thin-film transistors.

Rashba quantum wire: exact solution and ballistic transport.

PubMed

Perroni, C A; Bercioux, D; Ramaglia, V Marigliano; Cataudella, V

2007-05-08

The effect of Rashba spin-orbit interaction in quantum wires with hard-wall boundaries is discussed. The exact wavefunction and eigenvalue equation are worked out, pointing out the mixing between the spin and spatial parts. The spectral properties are also studied within perturbation theory with respect to the strength of the spin-orbit interaction and diagonalization procedure. A comparison is made with the results of a simple model, the two-band model, that takes account only of the first two sub-bands of the wire. Finally, the transport properties within the ballistic regime are analytically calculated for the two-band model and through a tight-binding Green function for the entire system. Single and double interfaces separating regions with different strengths of spin-orbit interaction are analysed by injecting carriers into the first and the second sub-band. It is shown that in the case of a single interface the spin polarization in the Rashba region is different from zero, and in the case of two interfaces the spin polarization shows oscillations due to spin-selective bound states.

Cavity QED implementation of non-adiabatic holonomies for universal quantum gates in decoherence-free subspaces with nitrogen-vacancy centers.

PubMed

Zhou, Jian; Yu, Wei-Can; Gao, Yu-Mei; Xue, Zheng-Yuan

2015-06-01

A cavity QED implementation of the non-adiabatic holonomic quantum computation in decoherence-free subspaces is proposed with nitrogen-vacancy centers coupled commonly to the whispering-gallery mode of a microsphere cavity, where a universal set of quantum gates can be realized on the qubits. In our implementation, with the assistant of the appropriate driving fields, the quantum evolution is insensitive to the cavity field state, which is only virtually excited. The implemented non-adiabatic holonomies, utilizing optical transitions in the Λ type of three-level configuration of the nitrogen-vacancy centers, can be used to construct a universal set of quantum gates on the encoded logical qubits. Therefore, our scheme opens up the possibility of realizing universal holonomic quantum computation with cavity assisted interaction on solid-state spins characterized by long coherence times.

Ca2+ and Mg2+-enhanced reduction of arsenazo III to its anion free radical metabolite and generation of superoxide anion by an outer mitochondrial membrane azoreductase.

PubMed

Moreno, S N; Mason, R P; Docampo, R

1984-12-10

At the concentrations usually employed as a Ca2+ indicator, arsenazo III underwent a one-electron reduction by rat liver mitochondria to produce an azo anion radical as demonstrated by electron-spin resonance spectroscopy. Either NADH or NADPH could serve as a source of reducing equivalents for the production of this free radical by intact rat liver mitochondria. Under aerobic conditions, addition of arsenazo III to rat liver mitochondria produced an increase in electron flow from NAD(P)H to molecular oxygen, generating superoxide anion. NAD(P)H generated from endogenous mitochondrial NAD(P)+ by intramitochondrial reactions could not be used for the NAD(P)H azoreductase reaction unless the mitochondria were solubilized by detergent or anaerobiosis. In addition, NAD(P)H azoreductase activity was higher in the crude outer mitochondrial membrane fraction than in mitoplasts and intact mitochondria. The steady-state concentration of the azo anion radical and the arsenazo III-stimulated cyanide-insensitive oxygen consumption were enhanced by calcium and magnesium, suggesting that, in addition to an enhanced azo anion radical-stabilization by complexation with the metal ions, enhanced reduction of arsenazo III also occurred. Accordingly, addition of cations to crude outer mitochondrial membrane preparations increased arsenazo III-stimulated cyanide-insensitive O2 consumption, H2O2 formation, and NAD(P)H oxidation. Antipyrylazo III was much less effective than arsenazo III in increasing superoxide anion formation by rat liver mitochondria and gave a much weaker electron spin resonance spectrum of an azo anion radical. These results provide direct evidence of an azoreductase activity associated with the outer mitochondrial membrane and of a stimulation of arsenazo III reduction by cations.

Measurement of the Generalized Forward Spin Polarizabilities of the Neutron

NASA Astrophysics Data System (ADS)

Amarian, M.; Auerbach, L.; Averett, T.; Berthot, J.; Bertin, P.; Bertozzi, W.; Black, T.; Brash, E.; Brown, D.; Burtin, E.; Calarco, J.; Cates, G.; Chai, Z.; Chen, J.-P.; Choi, Seonho; Chudakov, E.; Cisbani, E.; de Jager, C. W.; Deur, A.; Disalvo, R.; Dieterich, S.; Djawotho, P.; Finn, J. M.; Fissum, K.; Fonvieille, H.; Frullani, S.; Gao, H.; Gao, J.; Garibaldi, F.; Gasparian, A.; Gilad, S.; Gilman, R.; Glamazdin, A.; Glashausser, C.; Goldberg, E.; Gomez, J.; Gorbenko, V.; Hansen, J.-O.; Hersman, B.; Holmes, R.; Huber, G. M.; Hughes, E.; Humensky, B.; Incerti, S.; Iodice, M.; Jensen, S.; Jiang, X.; Jones, C.; Jones, G.; Jones, M.; Jutier, C.; Ketikyan, A.; Kominis, I.; Korsch, W.; Kramer, K.; Kumar, K.; Kumbartzki, G.; Kuss, M.; Lakuriqi, E.; Laveissiere, G.; Lerose, J.; Liang, M.; Liyanage, N.; Lolos, G.; Malov, S.; Marroncle, J.; McCormick, K.; McKeown, R.; Meziani, Z.-E.; Michaels, R.; Mitchell, J.; Papandreou, Z.; Pavlin, T.; Petratos, G. G.; Pripstein, D.; Prout, D.; Ransome, R.; Roblin, Y.; Rowntree, D.; Rvachev, M.; Sabatie, F.; Saha, A.; Slifer, K.; Souder, P.; Saito, T.; Strauch, S.; Suleiman, R.; Takahashi, K.; Teijiro, S.; Todor, L.; Tsubota, H.; Ueno, H.; Urciuoli, G.; der Meer, R. Van; Vernin, P.; Voskanian, H.; Wojtsekhowski, B.; Xiong, F.; Xu, W.; Yang, J.-C.; Zhang, B.; Żołnierczuk, P. A.

2004-10-01

The generalized forward spin polarizabilities γ0 and δLT of the neutron have been extracted for the first time in a Q2 range from 0.1 to 0.9 GeV2. Since γ0 is sensitive to nucleon resonances and δLT is insensitive to the Δ resonance, it is expected that the pair of forward spin polarizabilities should provide benchmark tests of the current understanding of the chiral dynamics of QCD. The new results on δLT show significant disagreement with chiral perturbation theory calculations, while the data for γ0 at low Q2 are in good agreement with a next-to-leading-order relativistic baryon chiral perturbation theory calculation. The data show good agreement with the phenomenological MAID model.

Roughness exponent in two-dimensional percolation, Potts model, and clock model

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

Redinz, Jose Arnaldo; Martins, Marcelo Lobato

We present a numerical study of the self-affine profiles obtained from configurations of the q-state Potts (with q=2,3, and 7) and p=10 clock models as well as from the occupation states for site percolation on the square lattice. The first and second order static phase transitions of the Potts model are located by a sharp change in the value of the roughness exponent {alpha} characterizing those profiles. The low temperature phase of the Potts model corresponds to flat ({alpha}{approx_equal}1) profiles, whereas its high temperature phase is associated with rough ({alpha}{approx_equal}0.5) ones. For the p=10 clock model, in addition to themore » flat (ferromagnetic) and rough (paramagnetic) profiles, an intermediate rough (0.5{lt}{alpha}{lt}1) phase{emdash}associated with a soft spin-wave one{emdash}is observed. Our results for the transition temperatures in the Potts and clock models are in agreement with the static values, showing that this approach is able to detect the phase transitions in these models directly from the spin configurations, without any reference to thermodynamical potentials, order parameters, or response functions. Finally, we show that the roughness exponent {alpha} is insensitive to geometric critical phenomena.« less

Identification of metal ion binding sites based on amino acid sequences

PubMed Central

Cao, Xiaoyong; Zhang, Xiaojin; Gao, Sujuan; Ding, Changjiang; Feng, Yonge; Bao, Weihua

2017-01-01

The identification of metal ion binding sites is important for protein function annotation and the design of new drug molecules. This study presents an effective method of analyzing and identifying the binding residues of metal ions based solely on sequence information. Ten metal ions were extracted from the BioLip database: Zn2+, Cu2+, Fe2+, Fe3+, Ca2+, Mg2+, Mn2+, Na+, K+ and Co2+. The analysis showed that Zn2+, Cu2+, Fe2+, Fe3+, and Co2+ were sensitive to the conservation of amino acids at binding sites, and promising results can be achieved using the Position Weight Scoring Matrix algorithm, with an accuracy of over 79.9% and a Matthews correlation coefficient of over 0.6. The binding sites of other metals can also be accurately identified using the Support Vector Machine algorithm with multifeature parameters as input. In addition, we found that Ca2+ was insensitive to hydrophobicity and hydrophilicity information and Mn2+ was insensitive to polarization charge information. An online server was constructed based on the framework of the proposed method and is freely available at http://60.31.198.140:8081/metal/HomePage/HomePage.html. PMID:28854211

Identification of metal ion binding sites based on amino acid sequences.

PubMed

Cao, Xiaoyong; Hu, Xiuzhen; Zhang, Xiaojin; Gao, Sujuan; Ding, Changjiang; Feng, Yonge; Bao, Weihua

2017-01-01

The identification of metal ion binding sites is important for protein function annotation and the design of new drug molecules. This study presents an effective method of analyzing and identifying the binding residues of metal ions based solely on sequence information. Ten metal ions were extracted from the BioLip database: Zn2+, Cu2+, Fe2+, Fe3+, Ca2+, Mg2+, Mn2+, Na+, K+ and Co2+. The analysis showed that Zn2+, Cu2+, Fe2+, Fe3+, and Co2+ were sensitive to the conservation of amino acids at binding sites, and promising results can be achieved using the Position Weight Scoring Matrix algorithm, with an accuracy of over 79.9% and a Matthews correlation coefficient of over 0.6. The binding sites of other metals can also be accurately identified using the Support Vector Machine algorithm with multifeature parameters as input. In addition, we found that Ca2+ was insensitive to hydrophobicity and hydrophilicity information and Mn2+ was insensitive to polarization charge information. An online server was constructed based on the framework of the proposed method and is freely available at http://60.31.198.140:8081/metal/HomePage/HomePage.html.

Cavity magnon polaritons with lithium ferrite and three-dimensional microwave resonators at millikelvin temperatures

NASA Astrophysics Data System (ADS)

Goryachev, Maxim; Watt, Stuart; Bourhill, Jeremy; Kostylev, Mikhail; Tobar, Michael E.

2018-04-01

Single crystal lithium ferrite (LiFe) spheres of sub-mm dimension are examined at mK temperatures, microwave frequencies, and variable dc magnetic field, for use in hybrid quantum systems and condensed matter and fundamental physics experiments. Strong coupling regimes of the photon-magnon interaction (cavity magnon polariton quasiparticles) were observed with coupling strength of up to 250 MHz at 9.5 GHz (2.6%) with magnon linewidths of order 4 MHz (with potential improvement to sub-MHz values). We show that the photon-magnon coupling can be significantly improved and exceed that of the widely used yttrium iron garnet crystal, due to the small unit cell of LiFe, allowing twice the spins per unit volume. Magnon mode softening was observed at low dc fields and, combined with the normal Zeeman effect, creates magnon spin-wave modes that are insensitive to first-order magnetic-field fluctuations. This effect is observed in the Kittel mode at 5.5 GHz (and another higher order mode at 6.5 GHz) with a dc magnetic field close to 0.19 tesla. We show that if the cavity is tuned close to this frequency, the magnon polariton particles exhibit an enhanced range of strong coupling and insensitivity to magnetic field fluctuations with both first-order and second-order insensitivity to magnetic field as a function of frequency (double magic point clock transition), which could potentially be exploited in cavity QED experiments.

Engineering and Probing Topological Properties of Dirac Semimetal Films by Asymmetric Charge Transfer.

PubMed

Villanova, John W; Barnes, Edwin; Park, Kyungwha

2017-02-08

Dirac semimetals (DSMs) have topologically robust three-dimensional Dirac (doubled Weyl) nodes with Fermi-arc states. In heterostructures involving DSMs, charge transfer occurs at the interfaces, which can be used to probe and control their bulk and surface topological properties through surface-bulk connectivity. Here we demonstrate that despite a band gap in DSM films, asymmetric charge transfer at the surface enables one to accurately identify locations of the Dirac-node projections from gapless band crossings and to examine and engineer properties of the topological Fermi-arc surface states connecting the projections, by simulating adatom-adsorbed DSM films using a first-principles method with an effective model. The positions of the Dirac-node projections are insensitive to charge transfer amount or slab thickness except for extremely thin films. By varying the amount of charge transfer, unique spin textures near the projections and a separation between the Fermi-arc states change, which can be observed by gating without adatoms.

Mapping alpha-helical induced folding within the intrinsically disordered C-terminal domain of the measles virus nucleoprotein by site-directed spin-labeling EPR spectroscopy.

PubMed

Belle, Valérie; Rouger, Sabrina; Costanzo, Stéphanie; Liquière, Elodie; Strancar, Janez; Guigliarelli, Bruno; Fournel, André; Longhi, Sonia

2008-12-01

Using site-directed spin-labeling EPR spectroscopy, we mapped the region of the intrinsically disordered C-terminal domain of measles virus nucleoprotein (N(TAIL)) that undergoes induced folding. In addition to four spin-labeled N(TAIL) variants (S407C, S488C, L496C, and V517C) (Morin et al. (2006), J Phys Chem 110: 20596-20608), 10 new single-site cysteine variants were designed, purified from E. coli, and spin-labeled. These 14 spin-labeled variants enabled us to map in detail the gain of rigidity of N(TAIL) in the presence of either the secondary structure stabilizer 2,2,2-trifluoroethanol or the C-terminal domain X (XD) of the viral phosphoprotein. Different regions of N(TAIL) were shown to contribute to a different extent to the binding to XD, while the mobility of the spin labels grafted at positions 407 and 460 was unaffected upon addition of XD; that of the spin labels grafted within the 488-502 and the 505-522 regions was severely and moderately reduced, respectively. Furthermore, EPR experiments in the presence of 30% sucrose allowed us to precisely map to residues 488-502, the N(TAIL) region undergoing alpha-helical folding. The mobility of the 488-502 region was found to be restrained even in the absence of the partner, a behavior that could be accounted for by the existence of a transiently populated folded state. Finally, we show that the restrained motion of the 505-522 region upon binding to XD is due to the alpha-helical transition occurring within the 488-502 region and not to a direct interaction with XD.

Optical, electrical, and magnetic field studies of organic materials for light emitting diodes and photovoltaic applications

NASA Astrophysics Data System (ADS)

Basel, Tek Prasad

We studied optical, electrical, and magnetic field responses of films and devices based on organic semiconductors that are used for organic light emitting diodes (OLEDs) and photovoltaic (OPV) solar cell applications. Our studies show that the hyperfine interaction (HFI)-mediated spin mixing is the key process underlying various magnetic field effects (MFE) and spin transport in aluminum tris(8-hydroxyquinoline)[Alq3]-based OLEDs and organic spin-valve (OSV). Conductivity-detected magnetic resonance in OLEDs and magneto-resistance (MR) in OSVs show substantial isotope dependence. In contrast, isotope-insensitive behavior in the magneto-conductance (MC) of same devices is explained by the collision of spin ½ carriers with triplet polaron pairs. We used steady state optical spectroscopy for studying the energy transfer dynamics in films and OLEDs based on host-guest blends of the fluorescent polymer and phosphorescent molecule. We have also studied the magnetic-field controlled color manipulation in these devices, which provide a strong proof for the `polaron-pair' mechanism underlying the MFE in organic devices. The critical issue that hampers organic spintronics device applications is significant magneto-electroluminescence (MEL) at room temperature (RT). Whereas inorganic spin valves (ISVs) show RT magneto-resistance, MR>80%, however, the devices do not exhibit electroluminescence (EL). In contrast, OLEDs show substantive EL emission, and are particularly attractive because of their flexibility, low cost, and potential for multicolor display. We report a conceptual novel hybrid organic/inorganic spintronics device (h-OLED), where we employ both ISV with large MR at RT, and OLED that has efficient EL emission. We investigated the charge transfer process in an OPV solar cell through optical, electrical, and magnetic field measurements of thin films and devices based on a low bandgap polymer, PTB7 (fluorinated poly-thienothiophene-benzodithiophene). We found that one of the major losses that limit the power conversion efficiency of OPV devices is the formation of triplet excitons in the polymer through recombination of charge-transfer (CT) excitons at the interface, and presented a method to suppress the dissociation of CT states by incorporating the spin ½ additive, galvinoxyl in the bulk heterojunction architecture of the active organic blend layer.

Characterization of SiaA, a streptococcal heme-binding protein associated with a heme ABC transport system.

PubMed

Sook, Brian R; Block, Darci R; Sumithran, Suganya; Montañez, Griselle E; Rodgers, Kenton R; Dawson, John H; Eichenbaum, Zehava; Dixon, Dabney W

2008-02-26

Many pathogenic bacteria require heme and obtain it from their environment. Heme transverses the cytoplasmic membrane via an ATP binding cassette (ABC) pathway. Although a number of heme ABC transport systems have been described in pathogenic bacteria, there is as yet little biophysical characterization of the proteins in these systems. The sia (hts) gene cluster encodes a heme ABC transporter in the Gram positive Streptococcus pyogenes. The lipoprotein-anchored heme binding protein (HBP) of this transporter is SiaA (HtsA). In the current study, resonance Raman (rR), magnetic circular dichroism (MCD), and nuclear magnetic resonance (NMR) spectroscopies were used to determine the coordination state and spin state of both the ferric and ferrous forms of this protein. Identifiers from these techniques suggest that the heme is six-coordinate and low-spin in both oxidation states of the protein, with methionine and histidine as axial ligands. SiaA has a pKa of 9.7 +/- 0.1, attributed to deprotonation of the axial histidine. Guanidinium titration studies show that the ferric state is less stable than the ferrous state, with DeltaG(H2O) values for the oxidized and reduced proteins of 7.3 +/- 0.8 and 16.0 +/- 3.6 kcal mol-1, respectively. The reductive and oxidative midpoint potentials determined via spectroelectrochemistry are 83 +/- 3 and 64 +/- 3 mV, respectively; the irreversibility of heme reduction suggests that redox cycling of the heme is coupled to a kinetically sluggish change in structure or conformation. The biophysical characterization described herein will significantly advance our understanding of structure-function relationships in HBP.

Dirty two-band superconductivity with interband pairing order

NASA Astrophysics Data System (ADS)

Asano, Yasuhiro; Sasaki, Akihiro; Golubov, Alexander A.

2018-04-01

We study theoretically the effects of random nonmagnetic impurities on the superconducting transition temperature T c in a two-band superconductor characterized by an equal-time s-wave interband pairing order parameter. Because of the two-band degree of freedom, it is possible to define a spin-triplet s-wave pairing order parameter as well as a spin-singlet s-wave order parameter. The former belongs to odd-band-parity symmetry class, whereas the latter belongs to even-band-parity symmetry class. In a spin-singlet superconductor, T c is insensitive to the impurity concentration when we estimate the self-energy due to the random impurity potential within the Born approximation. On the other hand in a spin-triplet superconductor, T c decreases with the increase of the impurity concentration. We conclude that Cooper pairs belonging to odd-band-parity symmetry class are fragile under the random impurity potential even though they have s-wave pairing symmetry.

Enhanced spin–orbit torques by oxygen incorporation in tungsten films

PubMed Central

Demasius, Kai-Uwe; Phung, Timothy; Zhang, Weifeng; Hughes, Brian P.; Yang, See-Hun; Kellock, Andrew; Han, Wei; Pushp, Aakash; Parkin, Stuart S. P.

2016-01-01

The origin of spin–orbit torques, which are generated by the conversion of charge-to-spin currents in non-magnetic materials, is of considerable debate. One of the most interesting materials is tungsten, for which large spin–orbit torques have been found in thin films that are stabilized in the A15 (β-phase) structure. Here we report large spin Hall angles of up to approximately –0.5 by incorporating oxygen into tungsten. While the incorporation of oxygen into the tungsten films leads to significant changes in their microstructure and electrical resistivity, the large spin Hall angles measured are found to be remarkably insensitive to the oxygen-doping level (12–44%). The invariance of the spin Hall angle for higher oxygen concentrations with the bulk properties of the films suggests that the spin–orbit torques in this system may originate dominantly from the interface rather than from the interior of the films. PMID:26912203

Magnetic quantization in monolayer bismuthene

NASA Astrophysics Data System (ADS)

Chen, Szu-Chao; Chiu, Chih-Wei; Lin, Hui-Chi; Lin, Ming-Fa

The magnetic quantization in monolayer bismuthene is investigated by the generalized tight-binding model. The quite large Hamiltonian matrix is built from the tight-binding functions of the various sublattices, atomic orbitals and spin states. Due to the strong spin orbital coupling and sp3 bonding, monolayer bismuthene has the diverse low-lying energy bands such as the parabolic, linear and oscillating energy bands. The main features of band structures are further reflected in the rich magnetic quantization. Under a uniform perpendicular magnetic field (Bz) , three groups of Landau levels (LLs) with distinct features are revealed near the Fermi level. Their Bz-dependent energy spectra display the linear, square-root and non-monotonous dependences, respectively. These LLs are dominated by the combinations of the 6pz orbital and (6px,6py) orbitals as a result of strong sp3 bonding. Specifically, the LL anti-crossings only occur between LLs originating from the oscillating energy band.

Theoretical studies of the electronic spectrum of tellurium monosulfide.

PubMed

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

2013-08-01

Ab initio based multireference singles and doubles configuration interaction (MRDCI) study including spin-orbit coupling is carried out to explore the electronic structure and spectroscopic properties of tellurium monosulfide (TeS) molecule by employing relativistic effective core potentials (RECP) and suitable Gaussian basis sets of the constituent atoms. Potential energy curves correlating with the lowest and second dissociation limit are constructed and spectroscopic constants (T(e), r(e), and ω(e)) of several low-lying bound Λ-S electronic states up to 3.68 eV of energy are computed. The binding energies and electric dipole moments (μ(e)) of the ground and the low-lying excited Λ-S states are also computed. The effects of the spin-orbit coupling on the electronic spectrum of the species are studied in details and compared with the available data. The transition probabilities of some dipole-allowed and spin-forbidden transitions are computed and radiative lifetimes of some excited states at lowest vibrational level are estimated from the transition probability data. Copyright © 2013 Elsevier B.V. All rights reserved.

Many-body instabilities and mass generation in slow Dirac materials

NASA Astrophysics Data System (ADS)

Triola, Christopher; Zhu, Jian-Xin; Migliori, Albert; Balatsky, Alexander V.

2015-07-01

Some Kondo insulators are expected to possess topologically protected surface states with linear Dirac spectrum: the topological Kondo insulators. Because the bulk states of these systems typically have heavy effective electron masses, the surface states may exhibit extraordinarily small Fermi velocities that could force the effective fine structure constant of the surface states into the strong coupling regime. Using a tight-binding model, we study the many-body instabilities of these systems and identify regions of parameter space in which the system exhibits spin density wave and charge density wave order.

( sup 3 H)RO15-4513 binding to cerebellar diazepam-sensitive and insensitive GABAA receptors is unchanged by one week of ethanol intake

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

Martin, M.W.; Chen, J.P.; Wallis, C.

1992-02-26

({sup 3}H)RO15-4513, a partial inverse agonist at GABAA receptors, binds to two sites in cerebellar membranes, one sensitive (DZ-S) and one insensitive (DZ-IS) to inhibition by diazepam. These binding sites may represent different isoforms of the GABAA receptor and may play a role in ethanol (EtOH) dependence. The authors tested the hypothesis that chronic intake of EtOH induces changes in the binding properties of one or both of these putative GABBA receptors. Rats were fed a liquid diet of 4.5% EtOH for 7 d, gavaged with a 3g/kg dose of EtOH, and then sacrificed after 2 h, 12 h, ormore » 4.5 d. Binding of ({sup 3}H)RO15-4513 to cerebellar membranes was performed in the absence or presence of 10{mu}M diazepam (DZ-IS binding); DZ-S binding was calculated as the difference between total and DZ-IS. Nonlinear regression analysis showed that each class of binding site fit a model of mass action binding to a single, noninteractive population of sites. No significant difference was observed between any of the treatment groups in the apparent affinity (Kd) for ({sup 3}H)RO15-4513 at total, DZ-S, or DZ-IS sites following chronic EtOH intake or withdrawal. In addition, no significant difference was observed in the apparent number of DZ-S or DZ-IS binding sites or the ratio of DZ-S to DZ-IS.« less

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

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

Rincon, Julian; Dagotto, Elbio R.; Feiguin, Adrian E.

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized bymore » Hund's coupling. These unconventional “Hund excitons” correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. In conclusion, the photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.« less

Photoinduced Hund excitons in the breakdown of a two-orbital Mott insulator

DOE PAGES

Rincon, Julian; Dagotto, Elbio R.; Feiguin, Adrian E.

2018-06-05

We study the photoinduced breakdown of a two-orbital Mott insulator and resulting metallic state. Using time-dependent density matrix renormalization group, we scrutinize the real-time dynamics of the half-filled two-orbital Hubbard model interacting with a resonant radiation field pulse. The breakdown, caused by production of doublon-holon pairs, is enhanced by Hund's exchange, which dynamically activates large orbital fluctuations. The melting of the Mott insulator is accompanied by a high to low spin transition with a concomitant reduction of antiferromagnetic spin fluctuations. Most notably, the overall time response is driven by the photogeneration of excitons with orbital character that are stabilized bymore » Hund's coupling. These unconventional “Hund excitons” correspond to bound spin-singlet orbital-triplet doublon-holon pairs. We study exciton properties such as bandwidth, binding potential, and size within a semiclassical approach. In conclusion, the photometallic state results from a coexistence of Hund excitons and doublon-holon plasma.« less

On the Rutherford-Santilli neutron model

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

Burande, Chandrakant S.

2015-03-10

In 1920 H. Rutherford conjectured that the first particle synthesized in stars is neutron from a proton and an electron after which all known matter is progressively synthesized. However, Pauli objected Rutherford’s version of neutron synthesis because inability to represent spin 1/2 of the neutron. Using this objection E. Fermi proposed emission of massless particle, called “neutrino”. However, Santilli has dismissed the neutrino hypothesis following certain ambiguities such as positive binding energy required in synthesis of neutron. He found that celebrated Schrödinger’s equation of quantum physics is not suitable for obtaining positive binding energy for bound state at the dimensionmore » of 10{sup −13}cm. In order to remove these shortcomings, Santilli has developed isomathematics and then hadronic mechanics, which allowed the time invariant representation of Hamiltonian and non-Hamiltonian interactions as needed for the neutron synthesis (see for example: References cited at [1]).Thus the anomalies pertaining to the binding energy, the spin and the magnetic moment got resolved. He successfully calculated missing positive binding energy via isonormalization of the mass for electron when totally immersed within the hyper-dense medium inside the proton. Considering Rutherford’s compression of the isoelectron within the proton in the singlet coupling, he also identified the spin 1/2 for neutron and calculated the magnetic moment of the neutron. In order to verify his logical concept, he repeated the Don Carlo Borghi experiment of synthesis of the neutron from proton and electrons and verified that the said setup indeed produces neutron-type particles called “neutroids” which latter is absorbed by the activated detector substances that produces known nuclear reactions. He dismissed the neutrino hypothesis and replaced it with a longitudinal impulse originating from the ether as a universal substratum, named, “etherino”. He pointed out that all the physical quantities missing in the neutron synthesis, such as energy and spin, are delivered by said impulse.« less

Heisenberg necklace model in a magnetic field

DOE PAGES

Tsvelik, A. M.; Zaliznyak, I. A.

2016-08-26

Here, we study the low-energy sector of the Heisenberg necklace model. Using the field-theory methods, we estimate how the coupling of the electronic spins with the paramagnetic Kondo spins affects the overall spin dynamics and evaluate its dependence on a magnetic field. We are motivated by the experimental realizations of the spin-1/2 Heisenberg chains in SrCuO 2 and Sr 2CuO 3 cuprates, which remain one-dimensional Luttinger liquids down to temperatures much lower than the in-chain exchange coupling J. We also consider the perturbation of the energy spectrum caused by the interaction γ with nuclear spins (I=3/2) present on the samemore » sites. We find that the resulting necklace model has a characteristic energy scale, Λ~J 1/3(γI) 2/3, at which the coupling between (nuclear) spins of the necklace and the spins of the Heisenberg chain becomes strong. Furthermore, this energy scale is insensitive to a magnetic field B. For μBB>Λ we find two gapless bosonic modes that have different velocities, whose ratio at strong fields approaches a universal number, 2√+1.« less

Formation of an incoherent metallic state in Rh-doped Sr2IrO4

NASA Astrophysics Data System (ADS)

Louat, A.; Bert, F.; Serrier-Garcia, L.; Bertran, F.; Le Fèvre, P.; Rault, J.; Brouet, V.

2018-04-01

Sr2IrO4 is the archetype of the spin-orbit Mott insulator, but the nature of the metallic states that may emerge from this type of insulator is still not very well known. We study with angle-resolved photoemission the insulator-to-metal transition observed in Sr2Ir1 -xRhxO4 when Ir is substituted by Rh (0.02 0.07 , is not a Fermi liquid. It is characterized by the absence of quasiparticles, unrenormalized band dispersion compared to calculations, and an ˜30 -meV pseudogap on the entire Fermi surface.

Origami rules for the construction of localized eigenstates of the Hubbard model in decorated lattices

NASA Astrophysics Data System (ADS)

Dias, R. G.; Gouveia, J. D.

2015-11-01

We present a method of construction of exact localized many-body eigenstates of the Hubbard model in decorated lattices, both for U = 0 and U → ∞. These states are localized in what concerns both hole and particle movement. The starting point of the method is the construction of a plaquette or a set of plaquettes with a higher symmetry than that of the whole lattice. Using a simple set of rules, the tight-binding localized state in such a plaquette can be divided, folded and unfolded to new plaquette geometries. This set of rules is also valid for the construction of a localized state for one hole in the U → ∞ limit of the same plaquette, assuming a spin configuration which is a uniform linear combination of all possible permutations of the set of spins in the plaquette.

Characterizing Active Pharmaceutical Ingredient Binding to Human Serum Albumin by Spin-Labeling and EPR Spectroscopy.

PubMed

Hauenschild, Till; Reichenwallner, Jörg; Enkelmann, Volker; Hinderberger, Dariush

2016-08-26

Drug binding to human serum albumin (HSA) has been characterized by a spin-labeling and continuous-wave (CW) EPR spectroscopic approach. Specifically, the contribution of functional groups (FGs) in a compound on its albumin-binding capabilities is quantitatively described. Molecules from different drug classes are labeled with EPR-active nitroxide radicals (spin-labeled pharmaceuticals (SLPs)) and in a screening approach CW-EPR spectroscopy is used to investigate HSA binding under physiological conditions and at varying ratios of SLP to protein. Spectral simulations of the CW-EPR spectra allow extraction of association constants (KA ) and the maximum number (n) of binding sites per protein. By comparison of data from 23 SLPs, the mechanisms of drug-protein association and the impact of chemical modifications at individual positions on drug uptake can be rationalized. Furthermore, new drug modifications with predictable protein binding tendency may be envisaged. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Angular-momentum couplings in ultra-long-range giant dipole molecules

NASA Astrophysics Data System (ADS)

Stielow, Thomas; Scheel, Stefan; Kurz, Markus

2018-02-01

In this article we extend the theory of ultra-long-range giant dipole molecules, formed by an atom in a giant dipole state and a ground-state alkali-metal atom, by angular-momentum couplings known from recent works on Rydberg molecules. In addition to s -wave scattering, the next higher order of p -wave scattering in the Fermi pseudopotential describing the binding mechanism is considered. Furthermore, the singlet and triplet channels of the scattering interaction as well as angular-momentum couplings such as hyperfine interaction and Zeeman interactions are included. Within the framework of Born-Oppenheimer theory, potential energy surfaces are calculated in both first-order perturbation theory and exact diagonalization. Besides the known pure triplet states, mixed-spin character states are obtained, opening up a whole new landscape of molecular potentials. We determine exact binding energies and wave functions of the nuclear rotational and vibrational motion numerically from the various potential energy surfaces.

A comparison of multi-echo spin-echo and triple-echo steady-state T2 mapping for in vivo evaluation of articular cartilage.

PubMed

Juras, Vladimir; Bohndorf, Klaus; Heule, Rahel; Kronnerwetter, Claudia; Szomolanyi, Pavol; Hager, Benedikt; Bieri, Oliver; Zbyn, Stefan; Trattnig, Siegfried

2016-06-01

To assess the clinical relevance of T2 relaxation times, measured by 3D triple-echo steady-state (3D-TESS), in knee articular cartilage compared to conventional multi-echo spin-echo T2-mapping. Thirteen volunteers and ten patients with focal cartilage lesions were included in this prospective study. All subjects underwent 3-Tesla MRI consisting of a multi-echo multi-slice spin-echo sequence (CPMG) as a reference method for T2 mapping, and 3D TESS with the same geometry settings, but variable acquisition times: standard (TESSs 4:35min) and quick (TESSq 2:05min). T2 values were compared in six different regions in the femoral and tibial cartilage using a Wilcoxon signed ranks test and the Pearson correlation coefficient (r). The local ethics committee approved this study, and all participants gave written informed consent. The mean quantitative T2 values measured by CPMG (mean: 46±9ms) in volunteers were significantly higher compared to those measured with TESS (mean: 31±5ms) in all regions. Both methods performed similarly in patients, but CPMG provided a slightly higher difference between lesions and native cartilage (CPMG: 90ms→61ms [31%],p=0.0125;TESS 32ms→24ms [24%],p=0.0839). 3D-TESS provides results similar to those of a conventional multi-echo spin-echo sequence with many benefits, such as shortening of total acquisition time and insensitivity to B1 and B0 changes. • 3D-TESS T 2 mapping provides clinically comparable results to CPMG in shorter scan-time. • Clinical and investigational studies may benefit from high temporal resolution of 3D-TESS. • 3D-TESS T 2 values are able to differentiate between healthy and damaged cartilage.

Selective labeling of serotonin uptake sites in rat brain by (/sup 3/H)citalopram contrasted to labeling of multiple sites by (/sup 3/H)imipramine

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

D'Amato, R.J.; Largent, B.L.; Snowman, A.M.

1987-07-01

Citalopram is a potent and selective inhibitor of neuronal serotonin uptake. In rat brain membranes (/sup 3/H)citalopram demonstrates saturable and reversible binding with a KD of 0.8 nM and a maximal number of binding sites (Bmax) of 570 fmol/mg of protein. The drug specificity for (/sup 3/H)citalopram binding and synaptosomal serotonin uptake are closely correlated. Inhibition of (/sup 3/H)citalopram binding by both serotonin and imipramine is consistent with a competitive interaction in both equilibrium and kinetic analyses. The autoradiographic pattern of (/sup 3/H)citalopram binding sites closely resembles the distribution of serotonin. By contrast, detailed equilibrium-saturation analysis of (/sup 3/H)imipramine bindingmore » reveals two binding components, i.e., high affinity (KD = 9 nM, Bmax = 420 fmol/mg of protein) and low affinity (KD = 553 nM, Bmax = 8560 fmol/mg of protein) sites. Specific (/sup 3/H)imipramine binding, defined as the binding inhibited by 100 microM desipramine, is displaced only partially by serotonin. Various studies reveal that the serotonin-sensitive portion of binding corresponds to the high affinity sites of (/sup 3/H)imipramine binding whereas the serotonin-insensitive binding corresponds to the low affinity sites. Lesioning of serotonin neurons with p-chloroamphetamine causes a large decrease in (/sup 3/H)citalopram and serotonin-sensitive (/sup 3/H)imipramine binding with only a small effect on serotonin-insensitive (/sup 3/H)imipramine binding. The dissociation rate of (/sup 3/H)imipramine or (/sup 3/H)citalopram is not altered by citalopram, imipramine or serotonin up to concentrations of 10 microM. The regional distribution of serotonin sensitive (/sup 3/H)imipramine high affinity binding sites closely resembles that of (/sup 3/H)citalopram binding.« less

Antiferromagnetic and topological states in silicene: A mean field study

NASA Astrophysics Data System (ADS)

Liu, Feng; Liu, Cheng-Cheng; Yao, Yu-Gui

2015-08-01

It has been widely accepted that silicene is a topological insulator, and its gap closes first and then opens again with increasing electric field, which indicates a topological phase transition from the quantum spin Hall state to the band insulator state. However, due to the relatively large atomic spacing of silicene, which reduces the bandwidth, the electron-electron interaction in this system is considerably strong and cannot be ignored. The Hubbard interaction, intrinsic spin orbital coupling (SOC), and electric field are taken into consideration in our tight-binding model, with which the phase diagram of silicene is carefully investigated on the mean field level. We have found that when the magnitudes of the two mass terms produced by the Hubbard interaction and electric potential are close to each other, the intrinsic SOC flips the sign of the mass term at either K or K‧ for one spin and leads to the emergence of the spin-polarized quantum anomalous Hall state. Project supported by the National Key Basic Research Program of China (Grant Nos. 2014CB920903, 2013CB921903, 2011CBA00108, and 2012CB937500), the National Natural Science Foundation of China (Grant Nos. 11021262, 11172303, 11404022, 11225418, and 11174337), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20121101110046), the Excellent Young Scholars Research Fund of Beijing Institute of Technology (Grant No. 2014CX04028), and the Basic Research Funds of Beijing Institute of Technology (Grant No. 20141842001).

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

PubMed

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

2015-04-05

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

The tight binding model study of the role of anisotropic AFM spin ordering in the charge ordered CMR manganites

NASA Astrophysics Data System (ADS)

Kar, J. K.; Panda, Saswati; Rout, G. C.

2017-05-01

We propose here a tight binding model study of the interplay between charge and spin orderings in the CMR manganites taking anisotropic effect due to electron hoppings and spin exchanges. The Hamiltonian consists of the kinetic energies of eg and t2g electrons of manganese ion. It further includes double exchange and Heisenberg interactions. The charge density wave interaction (CDW) describes an extra mechanism for the insulating character of the system. The CDW gap and spin parameters are calculated using Zubarev's Green's function technique and computed self-consistently. The results are reported in this communication.

Binding of bufuralol, dextromethorphan, and 3,4-methylenedioxymethylamphetamine to wild-type and F120A mutant cytochrome P450 2D6 studied by resonance Raman spectroscopy

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

Bonifacio, Alois; Keizers, Peter H.J.; Commandeur, Jan N.M.

2006-05-12

Cytochrome P450 2D6 (CYP2D6) is one of the most important drug-metabolizing enzymes in humans. Resonance Raman data, reported for First time for CYP2D6, show that the CYP2D6 heme is found to be in a six-coordinated low-spin state in the absence of substrates, and it is perturbed to different extents by bufuralol, dextromethorphan, and 3,4-methylenedioxymethylamphetamine (MDMA). Dextromethorphan and MDMA induce in CYP2D6 a significant amount of five-coordinated high-spin heme species and reduce the polarity of its heme-pocket, whereas bufuralol does not. Spectra of the F120A mutant CYP2D6 suggest that Phe{sup 12} is involved in substrate-binding of dextromethorphan and MDMA, being responsiblemore » for the spectral differences observed between these two compounds and bufuralol. These differences could be explained postulating a different substrate mobility for each compound in the CYP2D6 active site, consistently with the role previously suggested for Phe{sup 12} in binding dextromethorphan and MDMA.« less

Binding of bufuralol, dextromethorphan, and 3,4-methylenedioxymethylamphetamine to wild-type and F120A mutant cytochrome P450 2D6 studied by resonance Raman spectroscopy.

PubMed

Bonifacio, Alois; Keizers, Peter H J; Commandeur, Jan N M; Vermeulen, Nico P E; Robert, Bruno; Gooijer, Cees; van der Zwan, Gert

2006-05-12

Cytochrome P450 2D6 (CYP2D6) is one of the most important drug-metabolizing enzymes in humans. Resonance Raman data, reported for the first time for CYP2D6, show that the CYP2D6 heme is found to be in a six-coordinated low-spin state in the absence of substrates, and it is perturbed to different extents by bufuralol, dextromethorphan, and 3,4-methylenedioxymethylamphetamine (MDMA). Dextromethorphan and MDMA induce in CYP2D6 a significant amount of five-coordinated high-spin heme species and reduce the polarity of its heme-pocket, whereas bufuralol does not. Spectra of the F120A mutant CYP2D6 suggest that Phe120 is involved in substrate-binding of dextromethorphan and MDMA, being responsible for the spectral differences observed between these two compounds and bufuralol. These differences could be explained postulating a different substrate mobility for each compound in the CYP2D6 active site, consistently with the role previously suggested for Phe120 in binding dextromethorphan and MDMA.

Heme Structural Perturbation of PEG-Modified Horseradish Peroxidase C in Aromatic Organic Solvents Probed by Optical Absorption and Resonance Raman Dispersion Spectroscopy

PubMed Central

Huang, Qing; Al-Azzam, Wasfi; Griebenow, Kai; Schweitzer-Stenner, Reinhard

2003-01-01

The heme structure perturbation of poly(ethylene glycol)-modified horseradish peroxidase (HRP-PEG) dissolved in benzene and toluene has been probed by resonance Raman dispersion spectroscopy. Analysis of the depolarization ratio dispersion of several Raman bands revealed an increase of rhombic B1g distortion with respect to native HRP in water. This finding strongly supports the notion that a solvent molecule has moved into the heme pocket where it stays in close proximity to one of the heme's pyrrole rings. The interactions between the solvent molecule, the heme, and the heme cavity slightly stabilize the hexacoordinate high spin state without eliminating the pentacoordinate quantum mixed spin state that is dominant in the resting enzyme. On the contrary, the model substrate benzohydroxamic acid strongly favors the hexacoordinate quantum mixed spin state and induces a B2g-type distortion owing to its position close to one of the heme methine bridges. These results strongly suggest that substrate binding must have an influence on the heme geometry of HRP and that the heme structure of the enzyme-substrate complex (as opposed to the resting state) must be the key to understanding the chemical reactivity of HRP. PMID:12719258

Electron-phonon coupling and superconductivity in the (4/3)-monolayer of Pb on Si(111): Role of spin-orbit interaction

NASA Astrophysics Data System (ADS)

Sklyadneva, I. Yu.; Heid, R.; Bohnen, K.-P.; Echenique, P. M.; Chulkov, E. V.

2018-05-01

The effect of spin-orbit coupling on the electron-phonon interaction in a (4/3)-monolayer of Pb on Si(111) is investigated within the density-functional theory and linear-response approach in the mixed-basis pseudopotential representation. We show that the spin-orbit interaction produces a large weakening of the electron-phonon coupling strength, which appears to be strongly overestimated in the scalar relativistic calculations. The effect of spin-orbit interaction is largely determined by the induced modification of Pb electronic bands and a stiffening of the low-energy part of phonon spectrum, which favor a weakening of the electron-phonon coupling strength. The state-dependent strength of the electron-phonon interaction in occupied Pb electronic bands varies depending on binding energy rather than electronic momentum. It is markedly larger than the value averaged over electron momentum because substrate electronic bands make a small contribution to the phonon-mediated scattering and agrees well with the experimental data.

The histone code reader SPIN1 controls RET signaling in liposarcoma

PubMed Central

Franz, Henriette; Greschik, Holger; Willmann, Dominica; Ozretić, Luka; Jilg, Cordula Annette; Wardelmann, Eva; Jung, Manfred; Buettner, Reinhard; Schüle, Roland

2015-01-01

The histone code reader Spindlin1 (SPIN1) has been implicated in tumorigenesis and tumor growth, but the underlying molecular mechanisms remain poorly understood. Here, we show that reducing SPIN1 levels strongly impairs proliferation and increases apoptosis of liposarcoma cells in vitro and in xenograft mouse models. Combining signaling pathway, genome-wide chromatin binding, and transcriptome analyses, we found that SPIN1 directly enhances expression of GDNF, an activator of the RET signaling pathway, in cooperation with the transcription factor MAZ. Accordingly, knockdown of SPIN1 or MAZ results in reduced levels of GDNF and activated RET explaining diminished liposarcoma cell proliferation and survival. In line with these observations, levels of SPIN1, GDNF, activated RET, and MAZ are increased in human liposarcoma compared to normal adipose tissue or lipoma. Importantly, a mutation of SPIN1 within the reader domain interfering with chromatin binding reduces liposarcoma cell proliferation and survival. Together, our data describe a molecular mechanism for SPIN1 function in liposarcoma and suggest that targeting SPIN1 chromatin association with small molecule inhibitors may represent a novel therapeutic strategy. PMID:25749382

Rational design and validation of a vanilloid-sensitive TRPV2 ion channel.

PubMed

Yang, Fan; Vu, Simon; Yarov-Yarovoy, Vladimir; Zheng, Jie

2016-06-28

Vanilloids activation of TRPV1 represents an excellent model system of ligand-gated ion channels. Recent studies using cryo-electron microcopy (cryo-EM), computational analysis, and functional quantification revealed the location of capsaicin-binding site and critical residues mediating ligand-binding and channel activation. Based on these new findings, here we have successfully introduced high-affinity binding of capsaicin and resiniferatoxin to the vanilloid-insensitive TRPV2 channel, using a rationally designed minimal set of four point mutations (F467S-S498F-L505T-Q525E, termed TRPV2_Quad). We found that binding of resiniferatoxin activates TRPV2_Quad but the ligand-induced open state is relatively unstable, whereas binding of capsaicin to TRPV2_Quad antagonizes resiniferatoxin-induced activation likely through competition for the same binding sites. Using Rosetta-based molecular docking, we observed a common structural mechanism underlying vanilloids activation of TRPV1 and TRPV2_Quad, where the ligand serves as molecular "glue" that bridges the S4-S5 linker to the S1-S4 domain to open these channels. Our analysis revealed that capsaicin failed to activate TRPV2_Quad likely due to structural constraints preventing such bridge formation. These results not only validate our current working model for capsaicin activation of TRPV1 but also should help guide the design of drug candidate compounds for this important pain sensor.

The Influence of the Orbital Evolution of Main Belt Asteroids on Their Spin Vectors

NASA Astrophysics Data System (ADS)

Skoglöv, E.; Erikson, A.

2002-11-01

It was found that certain features in the observed spin vector distribution of main belt asteroids can be explained by the differences in the dynamical spin vector evolution between objects with high and low orbital inclinations. In particular, the deficiency of high-inclination objects whose spin vectors are close to the ecliptic plane can be accounted for. The present spin vector distribution of main belt asteroids is due to several factors connected with their collisional and dynamical evolution. In this paper, the influence of the orbital evolution on the spin axis of asteroids is examined in the case of 25 objects with typical main belt orbital evolution and 125 synthetic objects, during an integration over a time period of 1 Myr. This investigation produced the following general results: • The difference between maximum and minimum obliquity increases in an approximately linear fashion with increasing orbital inclination of the studied objects. • The inclination is the major factor influencing the magnitude of the obliquity variation. This variation is generally larger for asteroids with their initial spin vectors located close to the orbital plane. • In general, the regular obliquity differences are relatively insensitive to differences in the shape, composition, and spin rate of the asteroids. The result is compared with the properties of the observed spin vectors for 73 main belt asteroids and good agreement is found between the above results and the existing spin vector distribution.

Structural basis for pH-insensitive inhibition of immunoglobulin G recycling by an anti-neonatal Fc receptor antibody

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

Kenniston, Jon A.; Taylor, Brandy M.; Conley, Gregory P.

The neonatal Fc receptor FcRn plays a critical role in the trafficking of IgGs across tissue barriers and in retaining high circulating concentrations of both IgG and albumin. Although generally beneficial from an immunological perspective in maintaining IgG populations, FcRn can contribute to the pathogenesis of autoimmune disorders when an abnormal immune response targets normal biological components. We previously described a monoclonal antibody (DX-2507) that binds to FcRn with high affinity at both neutral and acidic pH, prevents the simultaneous binding of IgG, and reduces circulating IgG levels in preclinical animal models. Here, we report a 2.5 Å resolution X-raymore » crystal structure of an FcRn–DX-2507 Fab complex, revealing a nearly complete overlap of the IgG–Fc binding site in FcRn by complementarity-determining regions in DX-2507. This overlap explains how DX-2507 blocks IgG binding to FcRn and thereby shortens IgG half-life by preventing IgGs from recycling back into circulation. Moreover, the complex structure explains how the DX-2507 interaction is pH-insensitive unlike normal Fc interactions and how serum albumin levels are unaffected by DX-2507 binding. These structural studies could inform antibody-based therapeutic approaches for limiting the effects of IgG-mediated autoimmune disease.« less

Quantum computing with acceptor spins in silicon.

PubMed

Salfi, Joe; Tong, Mengyang; Rogge, Sven; Culcer, Dimitrie

2016-06-17

The states of a boron acceptor near a Si/SiO2 interface, which bind two low-energy Kramers pairs, have exceptional properties for encoding quantum information and, with the aid of strain, both heavy hole and light hole-based spin qubits can be designed. Whereas a light-hole spin qubit was introduced recently (arXiv:1508.04259), here we present analytical and numerical results proving that a heavy-hole spin qubit can be reliably initialised, rotated and entangled by electrical means alone. This is due to strong Rashba-like spin-orbit interaction terms enabled by the interface inversion asymmetry. Single qubit rotations rely on electric-dipole spin resonance (EDSR), which is strongly enhanced by interface-induced spin-orbit terms. Entanglement can be accomplished by Coulomb exchange, coupling to a resonator, or spin-orbit induced dipole-dipole interactions. By analysing the qubit sensitivity to charge noise, we demonstrate that interface-induced spin-orbit terms are responsible for sweet spots in the dephasing time [Formula: see text] as a function of the top gate electric field, which are close to maxima in the EDSR strength, where the EDSR gate has high fidelity. We show that both qubits can be described using the same starting Hamiltonian, and by comparing their properties we show that the complex interplay of bulk and interface-induced spin-orbit terms allows a high degree of electrical control and makes acceptors potential candidates for scalable quantum computation in Si.

Defective membrane expression of human growth hormone (GH) receptor causes Laron-type GH insensitivity syndrome.

PubMed Central

Duquesnoy, P; Sobrier, M L; Amselem, S; Goossens, M

1991-01-01

Mutations in the growth hormone receptor (GHR) gene can cause growth hormone (GH) resistance. Given the sequence homology between the extracellular domain of the GHR and a soluble GH-binding protein (GH-BP), it is remarkable that GH-BP binding activity is absent from the serum of patients with Laron-type GH insensitivity, a hereditary form of severe dwarfism. We have previously identified a mutation within the extracellular domain of this receptor, replacing phenylalanine by serine at position 96 of the mature protein, in a patient with Laron syndrome. We have now investigated the effect of this Phe----Ser substitution on hormone binding activity by expressing the total human GHR cDNA and mutant form in eukaryotic cells. The wild-type protein expressed was able to bind GH but no plasma membrane binding was detectable on cells transfected with the mutant cDNA; this was also the case of cells transfected with a Phe96----Ala mutant cDNA, suggesting that the lack of binding activity is not due to a posttranslational modification of serine. Examination of the variant proteins in subcellular fractions revealed the presence of specific GH binding activity in the lysosomal fraction, whereas immunofluorescence studies located mutant proteins in the cytosol. Our findings suggest that these mutant GHRs fail to follow the correct intracellular transport pathway and underline the potential importance of this phenylalanine residue, which is conserved among the GH, prolactin, and erythropoietin receptors that belong to the same cytokine receptor superfamily. Images PMID:1719554

Chiral liquid phase of simple quantum magnets

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

Wang, Zhentao; Feiguin, Adrian E.; Zhu, Wei

2017-11-07

We study a T=0 quantum phase transition between a quantum paramagnetic state and a magnetically ordered state for a spin S=1 XXZ Heisenberg antiferromagnet on a two-dimensional triangular lattice. The transition is induced by an easy-plane single-ion anisotropy D. At the mean-field level, the system undergoes a direct transition at a critical D=D c between a paramagnetic state at D>D c and an ordered state with broken U(1) symmetry at Dc. We show that beyond mean field the phase diagram is very different and includes an intermediate, partially ordered chiral liquid phase. Specifically, we find that inside the paramagnetic phasemore » the Ising (J z) component of the Heisenberg exchange binds magnons into a two-particle bound state with zero total momentum and spin. This bound state condenses at D>D c, before single-particle excitations become unstable, and gives rise to a chiral liquid phase, which spontaneously breaks spatial inversion symmetry, but leaves the spin-rotational U(1) and time-reversal symmetries intact. This chiral liquid phase is characterized by a finite vector chirality without long-range dipolar magnetic order. In our analytical treatment, the chiral phase appears for arbitrarily small J z because the magnon-magnon attraction becomes singular near the single-magnon condensation transition. This phase exists in a finite range of D and transforms into the magnetically ordered state at some Dc. In conclusion, we corroborate our analytic treatment with numerical density matrix renormalization group calculations.« less

NMR evidence for static local nematicity and its cooperative interplay with low-energy magnetic fluctuations in FeSe under pressure

DOE PAGES

Wiecki, P.; Nandi, M.; Bohmer, Anna; ...

2017-11-13

Here, we present 77Se -NMR measurements on single-crystalline FeSe under pressures up to 2 GPa. Based on the observation of the splitting and broadening of the NMR spectrum due to structural twin domains, we discovered that static, local nematic ordering exists well above the bulk nematic ordering temperature, T s. The static, local nematic order and the low-energy stripe-type antiferromagnetic spin fluctuations, as revealed by NMR spin-lattice relaxation rate measurements, are both insensitive to pressure application. Our NMR results provide clear evidence for the microscopic cooperation between magnetism and local nematicity in FeSe.

NMR evidence for static local nematicity and its cooperative interplay with low-energy magnetic fluctuations in FeSe under pressure

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

Wiecki, P.; Nandi, M.; Bohmer, Anna

Here, we present 77Se -NMR measurements on single-crystalline FeSe under pressures up to 2 GPa. Based on the observation of the splitting and broadening of the NMR spectrum due to structural twin domains, we discovered that static, local nematic ordering exists well above the bulk nematic ordering temperature, T s. The static, local nematic order and the low-energy stripe-type antiferromagnetic spin fluctuations, as revealed by NMR spin-lattice relaxation rate measurements, are both insensitive to pressure application. Our NMR results provide clear evidence for the microscopic cooperation between magnetism and local nematicity in FeSe.

Finite temperature magnon spectra in yttrium iron garnet from a mean field approach in a tight-binding model

NASA Astrophysics Data System (ADS)

Shen, Ka

2018-04-01

We study magnon spectra at finite temperature in yttrium iron garnet using a tight-binding model with nearest-neighbor exchange interaction. The spin reduction due to thermal magnon excitation is taken into account via the mean field approximation to the local spin and is found to be different at two sets of iron atoms. The resulting temperature dependence of the spin wave gap shows good agreement with experiment. We find that only two magnon modes are relevant to the ferromagnetic resonance.

Spin fluctuations and superconductivity in a 3D tight-binding model for BaFe2As2

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

Graser, Siegfried; Kemper, Alexander F; Maier, Thomas A

2010-01-01

Despite the wealth of experimental data on the Fe-pnictide compounds of the KFe2As2 type, K=Ba, Ca, or Sr, the main theoretical work based on multiorbital tight-binding models has been restricted so far to the study of the related 1111 compounds. This can be ascribed to the more three-dimensional electronic structure found by ab initio calculations for the 122 materials, making this system less amenable to model development. In addition, the more complicated Brillouin zone BZ of the body-centered tetragonal symmetry does not allow a straightforward unfolding of the electronic band structure into an effective 1Fe/unit cell BZ. Here we presentmore » an effective five-orbital tight-binding fit of the full density functional theory band structure for BaFe2As2 including the kz dispersions. We compare the five-orbital spin fluctuation model to one previously studied for LaOFeAs and calculate the random-phase approximation enhanced susceptibility. Using the fluctuation ex- change approximation to determine the leading pairing instability, we then examine the differences between a strictly two-dimensional model calculation over a single kz cut of the BZ and a completely three-dimensional approach. We find pairing states quite similar to the 1111 materials, with generic quasi-isotropic pairing on the hole sheets and nodal states on the electron sheets at kz=0, which however are gapped as the system is hole doped. On the other hand, a substantial kz dependence of the order parameter remains, with most of the pairing strength deriving from processes near kz=?. These states exhibit a tendency for an enhanced anisotropy on the hole sheets and a reduced anisotropy on the electron sheets near the top of the BZ.« less

Impact of linker and conjugation chemistry on antigen binding, Fc receptor binding and thermal stability of model antibody-drug conjugates

PubMed Central

Acchione, Mauro; Kwon, Hyewon; Jochheim, Claudia M.; Atkins, William M.

2012-01-01

Antibody-drug conjugates (ADCs) with biotin as a model cargo tethered to IgG1 mAbs via different linkers and conjugation methods were prepared and tested for thermostability and ability to bind target antigen and Fc receptor. Most conjugates demonstrated decreased thermostability relative to unconjugated antibody, based on DSC, with carbohydrate and amine coupled ADCs showing the least effect compared with thiol coupled conjugates. A strong correlation between biotin-load and loss of stability is observed with thiol conjugation to one IgG scaffold, but the stability of a second IgG scaffold is relatively insensitive to biotin load. The same correlation for amine coupling was less significant. Binding of antibody to antigen and Fc receptor was investigated using surface plasmon resonance. None of the conjugates exhibited altered antigen affinity. Fc receptor FcγIIb (CD32b) interactions were investigated using captured antibody conjugate. Protein G and Protein A, known inhibitors of Fc receptor (FcR) binding to IgG, were also used to extend the analysis of the impact of conjugation on Fc receptor binding. H10NPEG4 was the only conjugate to show significant negative impact to FcR binding, which is likely due to higher biotin-load compared with the other ADCs. The ADC aHISNLC and aHISTPEG8 demonstrated some loss in affinity for FcR, but to much lower extent. The general insensitivity of target binding and effector function of the IgG1 platform to conjugation highlight their utility. The observed changes in thermostability require consideration for the choice of conjugation chemistry, depending on the system being pursued and particular application of the conjugate. PMID:22531451

Nuclear magnetic resonance of laser-polarized noble gases in molecules, materials and organisms

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

Goodson, Boyd McLean

1999-12-01

Conventional nuclear magnetic resonance (NMR) spectroscopy and magnetic resonance imaging (MRI) are fundamentally challenged by the insensitivity that stems from the ordinarily low spin polarization achievable in even the strongest NMR magnets. However, by transferring angular momentum from laser light to electronic and nuclear spins, optical pumping methods can increase the nuclear spin polarization of noble gases by several orders of magnitude, thereby greatly enhancing their NMR sensitivity. This dissertation is primarily concerned with the principles and practice of optically pumped nuclear magnetic resonance (OPNMR). The enormous sensitivity enhancement afforded by optical pumping noble gases can be exploited to permitmore » a variety of novel NMR experiments across many disciplines. Many such experiments are reviewed, including the void-space imaging of organisms and materials, NMR and MRI of living tissues, probing structure and dynamics of molecules in solution and on surfaces, and zero-field NMR and MRI.« less

Imaging the Formation of High-Energy Dispersion Anomalies in the Actinide UCoGa5

NASA Astrophysics Data System (ADS)

Das, Tanmoy; Durakiewicz, Tomasz; Zhu, Jian-Xin; Joyce, John J.; Sarrao, John L.; Graf, Matthias J.

2012-10-01

We use angle-resolved photoemission spectroscopy to image the emergence of substantial dispersion and spectral-weight anomalies in the electronic renormalization of the actinide compound UCoGa5 that was presumed to belong to a conventional Fermi-liquid family. Kinks or abrupt breaks in the slope of the quasiparticle dispersion are detected both at low (approximately 130 meV) and high (approximately 1 eV) binding energies below the Fermi energy, ruling out any significant contribution of phonons. We perform numerical calculations to demonstrate that the anomalies are adequately described by coupling between itinerant fermions and spin fluctuations arising from the particle-hole continuum of the spin-orbit-split 5f states of uranium. These anomalies resemble the “waterfall” phenomenon of the high-temperature copper-oxide superconductors, suggesting that spin fluctuations are a generic route toward multiform electronic phases in correlated materials as different as high-temperature superconductors and actinides.

Single or functionalized fullerenes interacting with heme group

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

Costa, Wallison Chaves; Diniz, Eduardo Moraes, E-mail: eduardo.diniz@ufma.br

The heme group is responsible for iron transportation through the bloodstream, where iron participates in redox reactions, electron transfer, gases detection etc. The efficiency of such processes can be reduced if the whole heme molecule or even the iron is somehow altered from its original oxidation state, which can be caused by interactions with nanoparticles as fullerenes. To verify how such particles alter the geometry and electronic structure of heme molecule, here we report first principles calculations based on density functional theory of heme group interacting with single C{sub 60} fullerene or with C{sub 60} functionalized with small functional groupsmore » (−CH{sub 3}, −COOH, −NH{sub 2}, −OH). The calculations shown that the system heme + nanoparticle has a different spin state in comparison with heme group if the fullerene is functionalized. Also a functional group can provide a stronger binding between nanoparticle and heme molecule or inhibit the chemical bonding in comparison with single fullerene results. In addition heme molecule loses electrons to the nanoparticles and some systems exhibited a geometry distortion in heme group, depending on the binding energy. Furthermore, one find that such nanoparticles induce a formation of spin up states in heme group. Moreover, there exist modifications in density of states near the Fermi energy. Although of such changes in heme electronic structure and geometry, the iron atom remains in the heme group with the same oxidation state, so that processes that involve the iron might not be affected, only those that depend on the whole heme molecule.« less

Vibrational dynamics of thiocyanate and selenocyanate bound to horse heart myoglobin

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

Maj, Michał; Oh, Younjun; Park, Kwanghee

2014-06-21

The structure and vibrational dynamics of SCN- and SeCN-bound myoglobin have been investigated using polarization-controlled IR pump-probe measurements and quantum chemistry calculations. The complexes are found to be in low and high spin states, with the dominant contribution from the latter. In addition, the Mb:SCN high spin complex exhibits a doublet feature in the thiocyanate stretch IR absorption spectra, indicating two distinct molecular conformations around the heme pocket. The binding mode of the high spin complexes was assigned to occur through the nitrogen atom, contrary to the binding through the sulfur atom that was observed in myoglobin derived from Aplysiamore » Limacina. The vibrational energy relaxation process has been found to occur substantially faster than those of free SCN{sup −} and SeCN{sup −} ions and neutral SCN- and SeCN-derivatized molecules reported previously. This supports the N-bound configurations of MbNCS and MbNCSe, because S- and Se-bound configurations are expected to have significantly long lifetimes due to the insulation effect by heavy bridge atom like S and Se in such IR probes. Nonetheless, even though their lifetimes are much shorter than those of corresponding free ions in water, the vibrational lifetimes determined for MbNCS and MbNCSe are still fairly long compared to those of azide and cyanide myoglobin systems studied before. Thus, thiocyanate and selenocyanate can be good local probes of local electrostatic environment in the heme pocket. The globin dependence on binding mode and vibrational dynamics is also discussed.« less

Spin-orbit effects on reflectance anisotropy spectroscopy of aclean CdTe(001) surface

NASA Astrophysics Data System (ADS)

Vázquez-Nava, Raül A.

2005-03-01

The spectroscopical reflectance anisotropy (RA) response of a clean (001) surface of CdTe, which exhibits a c(2 x2) surface reconstruction, is studied using a microscopic formulation based on a semi-empirical tight binding approach (SETB) which includes the spin-orbit (SO) interaction. Following Ref. 1, we apply an unitary transformation to the usual SETB sp^3s^* basis to describe the electronic states in terms of a set of atomic states which are eigenstates of the total angular momentum (TAM). These states are better suited to treat the SO interaction in this model, and their use in the computation of the RA signal is straightforward [1]. We show how the RA changes when SO is taken into account and compare our theoretical results with experimental measurements of Ref. 2. [1] R.A. V'azquez-Nava, B.S. Mendoza and C. Castillo, Phys. Rev. B 70, 165306 (2004). [2] J. R. Molina and R. Espinosa-Luna, J. Phys. D: Appl. Phys. (2004), accepted.

An optimized design to reduce eddy current sensitivity in velocity-selective arterial spin labeling using symmetric BIR-8 pulses.

PubMed

Guo, Jia; Meakin, James A; Jezzard, Peter; Wong, Eric C

2015-03-01

Velocity-selective arterial spin labeling (VSASL) tags arterial blood on a velocity-selective (VS) basis and eliminates the tagging/imaging gap and associated transit delay sensitivity observed in other ASL tagging methods. However, the flow-weighting gradient pulses in VS tag preparation can generate eddy currents (ECs), which may erroneously tag the static tissue and create artificial perfusion signal, compromising the accuracy of perfusion quantification. A novel VS preparation design is presented using an eight-segment B1 insensitive rotation with symmetric radio frequency and gradient layouts (sym-BIR-8), combined with delays after gradient pulses to optimally reduce ECs of a wide range of time constants while maintaining B0 and B1 insensitivity. Bloch simulation, phantom, and in vivo experiments were carried out to determine robustness of the new and existing pulse designs to ECs, B0 , and B1 inhomogeneity. VSASL with reduced EC sensitivity across a wide range of EC time constants was achieved with the proposed sym-BIR-8 design, and the accuracy of cerebral blood flow measurement was improved. The sym-BIR-8 design performed the most robustly among the existing VS tagging designs, and should benefit studies using VS preparation with improved accuracy and reliability. © 2014 Wiley Periodicals, Inc.

SPIN90 Modulates Long-Term Depression and Behavioral Flexibility in the Hippocampus

PubMed Central

Kim, Dae Hwan; Kang, Minkyung; Kim, Chong-Hyun; Huh, Yun Hyun; Cho, In Ha; Ryu, Hyun-Hee; Chung, Kyung Hwun; Park, Chul-Seung; Rhee, Sangmyung; Lee, Yong-Seok; Song, Woo Keun

2017-01-01

The importance of actin-binding proteins (ABPs) in the regulation of synapse morphology and plasticity has been well established. SH3 protein interacting with Nck, 90 kDa (SPIN90), an Nck-interacting protein highly expressed in synapses, is essential for actin remodeling and dendritic spine morphology. Synaptic targeting of SPIN90 to spine heads or dendritic shafts depends on its phosphorylation state, leading to blockage of cofilin-mediated actin depolymerization and spine shrinkage. However, the physiological role of SPIN90 in long-term plasticity, learning and memory are largely unknown. In this study, we demonstrate that Spin90-knockout (KO) mice exhibit substantial deficits in synaptic plasticity and behavioral flexibility. We found that loss of SPIN90 disrupted dendritic spine density in CA1 neurons of the hippocampus and significantly impaired long-term depression (LTD), leaving basal synaptic transmission and long-term potentiation (LTP) intact. These impairments were due in part to deficits in AMPA receptor endocytosis and its pre-requisites, GluA1 dephosphorylation and postsynaptic density (PSD) 95 phosphorylation, but also by an intrinsic activation of Akt-GSK3β signaling as a result of Spin90-KO. In accordance with these defects, mice lacking SPIN90 were found to carry significant deficits in object-recognition and behavioral flexibility, while learning ability was largely unaffected. Collectively, these findings demonstrate a novel modulatory role for SPIN90 in hippocampal LTD and behavioral flexibility. PMID:28979184

Demonstration of polarization-insensitive spatial light modulation using a single polarization-sensitive spatial light modulator.

PubMed

Liu, Jun; Wang, Jian

2015-07-06

We present a simple configuration incorporating a single polarization-sensitive phase-only liquid crystal spatial light modulator (LC-SLM) to facilitate polarization-insensitive spatial light modulation. The polarization-insensitive configuration is formed by a polarization beam splitter (PBS), a polarization-sensitive phase-only LC-SLM, a half-wave plate (HWP), and a mirror in a loop structure. We experimentally demonstrate polarization-insensitive spatial light modulations for incident linearly polarized beams with different polarization states and polarization-multiplexed beams. Polarization-insensitive spatial light modulations generating orbital angular momentum (OAM) beams are demonstrated in the experiment. The designed polarization-insensitive configuration may find promising applications in spatial light modulations accommodating diverse incident polarizations.

A high-efficiency spin polarizer based on edge and surface disordered silicene nanoribbons

NASA Astrophysics Data System (ADS)

Xu, Ning; Zhang, Haiyang; Wu, Xiuqiang; Chen, Qiao; Ding, Jianwen

2018-07-01

Using the tight-binding formalism, we explore the effect of weak disorder upon the conductance of zigzag edge silicene nanoribbons (SiNRs), in the limit of phase-coherent transport. We find that the fashion of the conductance varies with disorder, and depends strongly on the type of disorder. Conductance dips are observed at the Van Hove singularities, owing to quasilocalized states existing in surface disordered SiNRs. A conductance gap is observed around the Fermi energy for both edge and surface disordered SiNRs, because edge states are localized. The average conductance of the disordered SiNRs decreases exponentially with the increase of disorder, and finally tends to disappear. The near-perfect spin polarization can be realized in SiNRs with a weak edge or surface disorder, and also can be attained by both the local electric field and the exchange field.

Effective one body approach to the dynamics of two spinning black holes with next-to-leading order spin-orbit coupling

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

Damour, Thibault; Jaranowski, Piotr; Schaefer, Gerhard

2008-07-15

Using a recent, novel Hamiltonian formulation of the gravitational interaction of spinning binaries, we extend the effective one body (EOB) description of the dynamics of two spinning black holes to next-to-leading order (NLO) in the spin-orbit interaction. The spin-dependent EOB Hamiltonian is constructed from four main ingredients: (i) a transformation between the 'effective' Hamiltonian and the 'real' one; (ii) a generalized effective Hamilton-Jacobi equation involving higher powers of the momenta; (iii) a Kerr-type effective metric (with Pade-resummed coefficients) which depends on the choice of some basic 'effective spin vector' S{sub eff}, and which is deformed by comparable-mass effects; and (iv)more » an additional effective spin-orbit interaction term involving another spin vector {sigma}. As a first application of the new, NLO spin-dependent EOB Hamiltonian, we compute the binding energy of circular orbits (for parallel spins) as a function of the orbital frequency, and of the spin parameters. We also study the characteristics of the last stable circular orbit: binding energy, orbital frequency, and the corresponding dimensionless spin parameter a{sub LSO}{identical_to}cJ{sub LSO}/(G(H{sub LSO}/c{sup 2}){sup 2}). We find that the inclusion of NLO spin-orbit terms has a significant 'moderating' effect on the dynamical characteristics of the circular orbits for large and parallel spins.« less

Spin Transfer Torque in Spin Filter Tunnel Junctions

NASA Astrophysics Data System (ADS)

Ortiz Pauyac, Christian; Kalitsov, Alan; Manchon, Aurelien; Chshiev, Mair

2014-03-01

STT in MTJs is well known for its potential spin electronic applications. However, recently a new class of MTJs based on spin filtering across magnetic insulators (SFTJ) has been attracting much attention since in such MTJs electrons with a certain spin orientation tunnel much more efficiently. In this structure, STT remains to be addressed and clarified. Here we present a systematic study of its angular and voltage bias dependences consisting of one or two FM layers separated by a magnetic insulator (MI). The calculations were performed within the tight-binding model using NEGF technique in the framework of Keldysh formalism. We predict that STT is higher in magnitude compared to regular MTJs, which strongly depends in the relative directions of the magnetic states of the free layer (FM2) and MI. Namely, in case of parallel orientation of MI and FM2 moments in a FM1|MI|FM2 structure, the system behaves as a regular MTJ with a modest increase of STT magnitude. However, as the angle between MI and FM2 moments increases, the field-like torque becomes three orders of magnitude higher than the Slonczewski component and oscillates with bias as band-filling increases. This may have practical implications.

Metastable Bound States of Two-Dimensional Magnetoexcitons in the Lowest Landau Levels Approximation

NASA Astrophysics Data System (ADS)

Moskalenko, S. A.; Khadzhi, P. I.; Podlesny, I. V.; Dumanov, E. V.; Liberman, M. A.; Zubac, I. A.

2017-12-01

The possible existence of the two-dimensional bimagnetoexcitons and metastable bound states formed by two magnetoexcitons with opposite in-plane wave vectors k and -k has been studied. Magnetoexcitons taking part in the formation of molecules look as two electric dipoles with the arms oriented in-plane perpendicular to the respective wave vectors and with the length of the arms d=k(l_0)^2, where l_0 is the magnetic length. Two antiparallel dipoles moving with equal, yet antiparallel, wave vectors have the possibility of moving with equal probability in any direction of the plane, which is determined by the trial wave function of relative motion φ_n(|k|), depending on modulus k. The magnetoexcitons are composed of electrons and holes situated on the lowest Landau levels with the cyclotron energies greater than the binding energy of the 2D Wannier-Mott exciton. The description has been made in Landau gauge. The spin states of two electrons have been chosen in the form of antisymmetric or symmetric combinations with parameter η=+/-1. The effective spins of two heavy holes have been combined in the same resultant spinor states as the spin of the electrons. Because the projections of the both spinor states with η=+/-1 are equal to zero, the influence of the Zeeman splitting effect vanishes. In the case of trial wave function, the maximal density of the magnetoexcitons in the momentum space is concentrated on the in-plane ring. In the approximation of the lowest Landau levels, when the influence of the excited Landau levels is neglected, stable bound states of bimagnetoexcitons do not exist for both spin orientations. Instead, in the case of α=0.5 and η=1, a deep metastable bound state with the activation barrier comparable with two magnetoexciton ionization potentials 2I_l has been revealed. In the case of η=-1 and α=3.4, only a shallow metastable bound state can appear.

Electronic structure and the origin of the Dzyaloshinskii-Moriya interaction in MnSi

DOE PAGES

Satpathy, S.; Shanavas, K. V.

2016-05-02

Here, the metallic helimagnet MnSi has been found to exhibit skyrmionic spin textures when subjected to magnetic fields at low temperatures. The Dzyaloshinskii-Moriya (DM) interaction plays a key role in stabilizing the skyrmion state. With the help of first-principles calculations, crystal field theory and a tight-binding model we study the electronic structure and the origin of the DM interaction in the B20 phase of MnSi. The strength ofmore » $$\\vec{D}$$ parameter is determined by the magnitude of the spin-orbit interaction and the degree of orbital mixing, induced by the symmetry-breaking distortions in the B20 phase. We find that, strong coupling between Mn-$d$ and Si-$p$ states lead to a mixed valence ground state $$|d^{7-x}p^{2+x}\\rangle$$ configuration. The experimental magnetic moment of $$0.4~\\mu_B$$ is consistent with the Coulomb-corrected DFT+$U$ calculations, which redistributes electrons between the majority and minority spin channels. We derive the magnetic interaction parameters $J$ and $$\\vec{D}$$ for Mn-Si-Mn superexchange paths using Moriya's theory assuming the interaction to be mediated by $$e_g$$ electrons near the Fermi level. Finally, using parameters from our calculations, we get reasonable agreement with the observations.« less

[Molecular organization of glutamate-sensitive chemoexcitatory membranes of nerve cells. Binding of L-[3H]glutamate to synaptic membranes of the rat cerebral cortex].

PubMed

Dambinova, S A; Gorodinskiĭ, A I

1984-01-01

The binding of L-[3H]glutamate to rat cerebral cortex synaptic membranes was investigated. Two types of binding sites, a Na+-independent (Kd = 140-160 nm; Bmax = 3.8-4.5 pmol-mg of protein) and a Na+-dependent (Kd = 2.0 microM; Bmax = 45-50 pmol/mg of protein) ones, were detected. The dependence of Na+-insensitive binding on time and temperature and membrane content in a sample was determined. Mono- and divalent cations (5-10 mM) potentiated specific binding by 2.1-3.3 times. The Na+-dependent binding is associated with active transport systems, while the Na+-independent one-with true receptor binding. The relationship between CNS glutamate receptors and Na+-independent binding sites is discussed.

[125I]-GR231118: a high affinity radioligand to investigate neuropeptide Y Y1 and Y4 receptors

PubMed Central

Dumont, Yvan; Quirion, Rémi

2000-01-01

GR231118 (also known as 1229U91 and GW1229), a purported Y1 antagonist and Y4 agonist was radiolabelled using the chloramine T method. [125I]-GR231118 binding reached equilibrium within 10 min at room temperature and remained stable for at least 4 h. Saturation binding experiments showed that [125I]-GR231118 binds with very high affinity (Kd of 0.09–0.24 nM) in transfected HEK293 cells with the rat Y1 and Y4 receptor cDNA and in rat brain membrane homogenates. No specific binding sites could be detected in HEK293 cells transfected with the rat Y2 or Y5 receptor cDNA demonstrating the absence of significant affinity of GR231118 for these two receptor classes. Competition binding experiments revealed that specific [125I]-GR231118 binding in rat brain homogenates is most similar to that observed in HEK293 cells transfected with the rat Y1, but not rat Y4, receptor cDNA. Autoradiographic studies demonstrated that [125I]-GR231118 binding sites were fully inhibited by the Y1 antagonist BIBO3304 in most areas of the rat brain. Interestingly, high percentage of [125I]-GR231118/BIBO3304-insensitive binding sites were detected in few areas. These [125I]-GR231118/BIBO3304-insensitive binding sites likely represent labelling to the Y4 receptor subtype. In summary, [125I]-GR231118 is a new radiolabelled probe to investigate the Y1 and Y4 receptors; its major advantage being its high affinity. Using highly selective Y1 antagonists such as BIBO3304 or BIBP3226 it is possible to block the binding of [125I]-GR231118 to the Y1 receptor allowing for the characterization and visualization of the purported Y4 subtype. PMID:10694200

Bound states of spin-half particles in a static gravitational field close to the black hole field

NASA Astrophysics Data System (ADS)

Spencer-Smith, A. F.; Gossel, G. H.; Berengut, J. C.; Flambaum, V. V.

2013-03-01

We consider the bound-state energy levels of a spin-1/2 fermion in the gravitational field of a near-black hole object. In the limit that the metric of the body becomes singular, all binding energies tend to the rest-mass energy (i.e. total energy approaches zero). We present calculations of the ground state energy for three specific interior metrics (Florides, Soffel and Schwarzschild) for which the spectrum collapses and becomes quasi-continuous in the singular metric limit. The lack of zero or negative energy states prior to this limit being reached prevents particle pair production occurring. Therefore, in contrast to the Coulomb case, no pairs are produced in the non-singular static metric. For the Florides and Soffel metrics the singularity occurs in the black hole limit, while for the Schwarzschild interior metric it corresponds to infinite pressure at the centre. The behaviour of the energy level spectrum is discussed in the context of the semi-classical approximation and using general properties of the metric.

Large effective mass and interaction-enhanced Zeeman splitting of K -valley electrons in MoSe2

NASA Astrophysics Data System (ADS)

Larentis, Stefano; Movva, Hema C. P.; Fallahazad, Babak; Kim, Kyounghwan; Behroozi, Armand; Taniguchi, Takashi; Watanabe, Kenji; Banerjee, Sanjay K.; Tutuc, Emanuel

2018-05-01

We study the magnetotransport of high-mobility electrons in monolayer and bilayer MoSe2, which show Shubnikov-de Haas (SdH) oscillations and quantum Hall states in high magnetic fields. An electron effective mass of 0.8 me is extracted from the SdH oscillations' temperature dependence; me is the bare electron mass. At a fixed electron density the longitudinal resistance shows minima at filling factors (FFs) that are either predominantly odd, or predominantly even, with a parity that changes as the density is tuned. The SdH oscillations are insensitive to an in-plane magnetic field, consistent with an out-of-plane spin orientation of electrons at the K point. We attribute the FF parity transitions to an interaction enhancement of the Zeeman energy as the density is reduced, resulting in an increased Zeeman-to-cyclotron energy ratio.

Dissolution of NTO, DNAN, and Insensitive Munitions Formulations and Their Fates in Soils

DTIC Science & Technology

2014-09-01

3 2 Mass loss measured by high precision liquid chromatography (HPLC) versus measured mass loss by... Liquid Chromatography IM Insensitive Munitions IMX Insensitive Munitions eXplosive k First-Order Transformation Rate Constant kphoto First...Performance Liquid Chromatography U.S. EPA United States Environmental Protection Agency WMRD Weapons and Materials Research Directorate ERDC/CRREL

Demonstration of polarization-insensitive spatial light modulation using a single polarization-sensitive spatial light modulator

PubMed Central

Liu, Jun; Wang, Jian

2015-01-01

We present a simple configuration incorporating a single polarization-sensitive phase-only liquid crystal spatial light modulator (LC-SLM) to facilitate polarization-insensitive spatial light modulation. The polarization-insensitive configuration is formed by a polarization beam splitter (PBS), a polarization-sensitive phase-only LC-SLM, a half-wave plate (HWP), and a mirror in a loop structure. We experimentally demonstrate polarization-insensitive spatial light modulations for incident linearly polarized beams with different polarization states and polarization-multiplexed beams. Polarization-insensitive spatial light modulations generating orbital angular momentum (OAM) beams are demonstrated in the experiment. The designed polarization-insensitive configuration may find promising applications in spatial light modulations accommodating diverse incident polarizations. PMID:26146032

A comparative DFT study of interactions of Au and small gold clusters Aun (n = 2-4) with CH3S and CH2 radicals

NASA Astrophysics Data System (ADS)

Blaško, Martin; Rajský, Tomáš; Urban, Miroslav

2017-03-01

We compare DFT binding energies (BEs) of Au and small gold clusters interacting with CH3S and CH2 ligands (Aun-L complexes, n = 1-4). The spin state and the binding mechanism in Aun-L varies with the participation of singly occupied non-bonding orbitals or doubly occupied lone-pair orbitals of a ligand and on the number of atoms (even or odd) of Aun. The highest BE, 354 kJ/mol, exhibits the Au3-CH2 complex with the covalent bond in which participate two singly occupied orbitals of the triplet state of CH2. With CH3S the highest BE (277 kJ/mol) is calculated for Au3-SCH3 with the single Au-S bond.

A chloride-anion insensitive colorimetric chemosensor for trinitrobenzene and picric acid.

PubMed

Kim, Dae-Sik; Lynch, Vincent M; Nielsen, Kent A; Johnsen, Carsten; Jeppesen, Jan O; Sessler, Jonathan L

2009-09-01

A new receptor, the bisTTF-calix[2]thiophene[2]pyrrole derivative 3, has been prepared from the Lewis acid-catalyzed condensation of 2,5-bis(1-hydroxymethylethyl)thiopheno-TTF and pyrrole. This new system is found to form complexes with the electron-deficient guests, trinitrobenzene (TNB) and picric acid (PA), which serve as models for nitroaromatic explosives. The binding phenomenon, which has been studied in organic solution using proton nuclear magnetic resonance and absorption spectroscopies, results in an easy-to-visualize color change in chloroform that is independent of the presence of chloride anion, a known interferant for an earlier tetrakisTTF-calix[4]pyrrole TNB chemosensor. Support for the proposed binding mode comes from a preliminary solid state structure of the complex formed from TNB, namely TNB subset3. A color change is also observed when dichloromethane solutions of chemosensor 3 are added to solvent-free samples of TNB, PA, and 2,4,6-trinitrotoluene supported on silica gel.

Quantum Optimization of Fully Connected Spin Glasses

NASA Astrophysics Data System (ADS)

Venturelli, Davide; Mandrà, Salvatore; Knysh, Sergey; O'Gorman, Bryan; Biswas, Rupak; Smelyanskiy, Vadim

2015-07-01

Many NP-hard problems can be seen as the task of finding a ground state of a disordered highly connected Ising spin glass. If solutions are sought by means of quantum annealing, it is often necessary to represent those graphs in the annealer's hardware by means of the graph-minor embedding technique, generating a final Hamiltonian consisting of coupled chains of ferromagnetically bound spins, whose binding energy is a free parameter. In order to investigate the effect of embedding on problems of interest, the fully connected Sherrington-Kirkpatrick model with random ±1 couplings is programmed on the D-Wave TwoTM annealer using up to 270 qubits interacting on a Chimera-type graph. We present the best embedding prescriptions for encoding the Sherrington-Kirkpatrick problem in the Chimera graph. The results indicate that the optimal choice of embedding parameters could be associated with the emergence of the spin-glass phase of the embedded problem, whose presence was previously uncertain. This optimal parameter setting allows the performance of the quantum annealer to compete with (and potentially outperform, in the absence of analog control errors) optimized simulated annealing algorithms.

Rational design and validation of a vanilloid-sensitive TRPV2 ion channel

PubMed Central

Yang, Fan; Vu, Simon; Yarov-Yarovoy, Vladimir; Zheng, Jie

2016-01-01

Vanilloids activation of TRPV1 represents an excellent model system of ligand-gated ion channels. Recent studies using cryo-electron microcopy (cryo-EM), computational analysis, and functional quantification revealed the location of capsaicin-binding site and critical residues mediating ligand-binding and channel activation. Based on these new findings, here we have successfully introduced high-affinity binding of capsaicin and resiniferatoxin to the vanilloid-insensitive TRPV2 channel, using a rationally designed minimal set of four point mutations (F467S–S498F–L505T–Q525E, termed TRPV2_Quad). We found that binding of resiniferatoxin activates TRPV2_Quad but the ligand-induced open state is relatively unstable, whereas binding of capsaicin to TRPV2_Quad antagonizes resiniferatoxin-induced activation likely through competition for the same binding sites. Using Rosetta-based molecular docking, we observed a common structural mechanism underlying vanilloids activation of TRPV1 and TRPV2_Quad, where the ligand serves as molecular “glue” that bridges the S4–S5 linker to the S1–S4 domain to open these channels. Our analysis revealed that capsaicin failed to activate TRPV2_Quad likely due to structural constraints preventing such bridge formation. These results not only validate our current working model for capsaicin activation of TRPV1 but also should help guide the design of drug candidate compounds for this important pain sensor. PMID:27298359

Molecular dynamics simulation and pulsed-field gradient NMR studies of bis(fluorosulfonyl)imide (FSI) and bis[(trifluoromethyl)sulfonyl]imide (TFSI)-based ionic liquids.

PubMed

Borodin, Oleg; Gorecki, W; Smith, Grant D; Armand, Michel

2010-05-27

The pulsed-field-gradient spin-echo NMR measurements have been performed on 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide ([emim][FSI]) and 1-ethyl-3-methylimidazolium [bis[(trifluoromethyl)sulfonyl]imide] ([emim][TFSI]) over a wide temperature range from 233 to 400 K. Molecular dynamics (MD) simulations have been performed on [emim][FSI], [emim][TFSI], [N-methyl-N-propylpyrrolidinium][FSI] ([pyr(13)][FSI]), and [pyr(13)][TFSI] utilizing a many-body polarizable force field. An excellent agreement between the ion self-diffusion coefficients from MD simulations and pfg-NMR experiments has been observed for [emim][FSI] and [emim][TFSI] ILs. The structure factor of [pyr(13)][FSI], [pyr(14)][TFSI], and [emim][TFSI] agreed well with the previously reported X-ray diffraction data performed by Umebayashi group. Ion packing in the liquid state is compared with packing in the corresponding ionic crystal. Faster transport found in the FSI-based ILs compared to that in TFSI-based ILs is associated with the smaller size of FSI(-) anion and lower cation-anion binding energies. A significant artificial increase of the barriers (by 3 kcal/mol) for the FSI(-) anion conformational transitions did not result in slowing down of ion transport, indicating that the ion dynamics is insensitive to the FSI(-) anion torsional energetic, while the same increase of the TFSI(-) anion barriers in [emim][TFSI] and [pyr(13)][TFSI] ILs resulted in slowing down of the cation and anion transport by 40-50%. Details of ion rotational and translational motion, coupling of the rotational and translational relaxation are also discussed.

Unconventional Superconductivity in La(7)Ir(3) Revealed by Muon Spin Relaxation: Introducing a New Family of Noncentrosymmetric Superconductor That Breaks Time-Reversal Symmetry.

PubMed

Barker, J A T; Singh, D; Thamizhavel, A; Hillier, A D; Lees, M R; Balakrishnan, G; Paul, D McK; Singh, R P

2015-12-31

The superconductivity of the noncentrosymmetric compound La(7)Ir(3) is investigated using muon spin rotation and relaxation. Zero-field measurements reveal the presence of spontaneous static or quasistatic magnetic fields below the superconducting transition temperature T(c)=2.25  K-a clear indication that the superconducting state breaks time-reversal symmetry. Furthermore, transverse-field rotation measurements suggest that the superconducting gap is isotropic and that the pairing symmetry of the superconducting electrons is predominantly s wave with an enhanced binding strength. The results indicate that the superconductivity in La(7)Ir(3) may be unconventional and paves the way for further studies of this family of materials.

Evaluation of [11C]metergoline as a PET radiotracer for 5HTR in nonhuman primates

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

Hooker, J.M.; Hooker, J.M.; Kim, S.W.

2010-04-20

Metergoline, a serotonin receptor antagonist, was labeled with carbon-11 in order to evaluate its pharmacokinetics and distribution in non-human primates using positron emission tomography. [{sup 11}C]Metergoline had moderate brain uptake and exhibited heterogeneous specific binding, which was blocked by pretreatment with metergoline and altanserin throughout the cortex. Non-specific binding and insensitivity to changes in synaptic serotonin limit its potential as a PET radiotracer. However, the characterization of [{sup 11}C]metergoline pharmacokinetics and binding in the brain and peripheral organs using PET improves our understanding of metergoline drug pharmacology.

Spin-Swapping Transport and Torques in Ultrathin Magnetic Bilayers

NASA Astrophysics Data System (ADS)

Saidaoui, Hamed Ben Mohamed; Manchon, A.

2016-07-01

Planar spin transport in disordered ultrathin magnetic bilayers comprising a ferromagnet and a normal metal (typically used for spin pumping, spin Seebeck and spin-orbit torque experiments) is investigated theoretically. Using a tight-binding model that puts the extrinsic spin Hall effect and spin swapping on equal footing, we show that the nature of spin-orbit coupled transport dramatically depends on the ratio between the layer thickness d and the mean free path λ . While the spin Hall effect dominates in the diffusive limit (d ≫λ ), spin swapping dominates in the Knudsen regime (d ≲λ ). A remarkable consequence is that spin swapping induces a substantial fieldlike torque in the Knudsen regime.

Scanning tunneling spectroscopy and Dirac point resonances due to a single Co adatom on gated graphene

NASA Astrophysics Data System (ADS)

Saffarzadeh, Alireza; Kirczenow, George

2012-06-01

Based on the standard tight-binding model of the graphene π-band electronic structure, the extended Hückel model for the adsorbate and graphene carbon atoms, and spin splittings estimated from density functional theory (DFT), the Dirac point resonances due to a single cobalt atom on graphene are studied. The relaxed geometry of the magnetic adsorbate and the graphene is calculated using DFT. The system shows strong spin polarization in the vicinity of the graphene Dirac point energy for all values of the gate voltage, due to the spin splitting of Co 3d orbitals. We also model the differential conductance spectra for this system that have been measured in the scanning tunneling microscopy (STM) experiments of Brar [Nat. Phys.1745-247310.1038/nphys1807 7, 43 (2011)]. We interpret the experimentally observed behavior of the S-peak in the STM differential conductance spectrum as evidence of tunneling between the STM tip and a cobalt-induced Dirac point resonant state of the graphene, via a Co 3d orbital. The cobalt ionization state which is determined by the energy position of the resonance can be tuned by gate voltage, similar to that seen in the experiment.

Low-temperature dynamic nuclear polarization with helium-cooled samples and nitrogen-driven magic-angle spinning.

PubMed

Thurber, Kent; Tycko, Robert

2016-03-01

We describe novel instrumentation for low-temperature solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS), focusing on aspects of this instrumentation that have not been described in detail in previous publications. We characterize the performance of an extended interaction oscillator (EIO) microwave source, operating near 264 GHz with 1.5 W output power, which we use in conjunction with a quasi-optical microwave polarizing system and a MAS NMR probe that employs liquid helium for sample cooling and nitrogen gas for sample spinning. Enhancement factors for cross-polarized (13)C NMR signals in the 100-200 range are demonstrated with DNP at 25K. The dependences of signal amplitudes on sample temperature, as well as microwave power, polarization, and frequency, are presented. We show that sample temperatures below 30K can be achieved with helium consumption rates below 1.3 l/h. To illustrate potential applications of this instrumentation in structural studies of biochemical systems, we compare results from low-temperature DNP experiments on a calmodulin-binding peptide in its free and bound states. Published by Elsevier Inc.

Are there near-threshold Coulomb-like Baryonia?

NASA Astrophysics Data System (ADS)

Geng, Li-Sheng; Lu, Jun-Xu; Valderrama, M. Pavon; Ren, Xiu-Lei

2018-05-01

The Λc(2590 )Σc system can exchange a pion near the mass-shell. Owing to the opposite intrinsic parity of the Λc(2590 ) and Σc, the pion is exchanged in S-wave. This gives rise to a Coulomb-like force that might be able to bind the system. If one takes into account that the pion is not exactly on the mass shell, there is a shallow S-wave state, which we generically call the Yc c(5045 ) and Yc c ¯(5045 ) for the Λc(2590 )Σc and Λc(2590 )Σ¯c systems respectively. For the baryon-antibaryon case this Coulomb-like force is independent of spin: the Yc c ¯(5045 ) baryonia will appear either in the spin S =0 or S =1 configurations with G-parities G =(-1 )L+S +1. For the baryon-baryon case the Coulomb-like force is attractive in the spin S =0 configuration, for which a doubly charmed molecule is expected to form near the threshold. This type of spectrum might be very well realized in other molecular states composed of two opposite parity hadrons with the same spin and a mass difference close to that of a pseudo-Goldstone boson, of which a few examples include the Λ (1405 )N , Λ (1520 )Σ*, Ξ (1690 )Σ , Ds0 *(2317 )D and Ds1 *(2460 )D* molecules.

Electronic, Magnetic and Optical Properties of 2D Metal Nanolayers: A DFT Study

NASA Astrophysics Data System (ADS)

Bhuyan, Prabal Dev; Gupta, Sanjeev K.; Singh, Deobrat; Sonvane, Yogesh; Gajjar, P. N.

2018-03-01

In the recent work, we have investigated the structural, electronic, magnetic and optical properties of graphene-like hexagonal monolayers and multilayers (up to five layers) of 3d-transition metals Fe, Co and Ni based on spin-polarized density functional theory. Here, we have taken two types of pattern namely AA-stacking and AB-stacking for the calculations. The binding energy calculations show that the AA-type configuration is energetically more stable. The calculated binding energies of Fe, Co and Ni-bilayer monolayer are - 3.24, - 2.53 and - 1.94 eV, respectively. The electronic band structures show metallic behavior for all the systems and each configurations of Fe, Co and Ni-atoms. While, the quantum ballistic conductances of these metallic systems are found to be higher for pentalayer than other layered systems. The density of states confirms the ferromagnetic behavior of monolayers and multilayers of Fe and Co having negative spin polarizations. We have also calculated frequency dependent complex dielectric function, electronic energy loss spectrum and reflectance spectrum of monolayer to pentalayer metallic systems. The ferromagnetic material shows different permittivity tensor (ɛ), which is due to high spin magnetic moment for n-layered Fe and Co two-dimensional (2D) nanolayers. The theoretical investigation suggests that the electronic, magnetic and optical properties of 3d-transition metal nanolayers offers great promise for their use in spintronics nanodevices and magneto-optical nanodevices applications.

Effect of solvent polarity on the spectroscopic properties of an alkynyl gold(i) gelator. The particular case of water.

PubMed

Gavara, Raquel; Lima, João Carlos; Rodríguez, Laura

2016-05-11

The spectroscopic properties of aggregates obtained from the hydrogelator [Au(4-pyridylethynyl)(PTA)] were studied in solvents of different polarities. Inspection of the absorption and emission spectra of diluted solutions showed that the singlet ground state of the monomeric species is sensitive to polarity and is stabilized in more polar solvents whereas the triplet excited state is rather insensitive to changes in polarity. The study of relatively concentrated solutions revealed the presence of new emission and excitation bands at 77 K that was attributed to the presence of different kinds of aggregates. Particularly interesting behaviour was revealed in water where aggregation is observed to be more efficient. For this, absorption, emission quantum yields and luminescence lifetimes of aqueous solutions at different concentrations were investigated in more detail. These data permitted one to correlate the increase of non-radiative and radiative rate constants of the low lying triplet emissive state with concentration, and therefore with the low limit concentration for aggregation, due to the shortening of the AuAu average distances in the aggregates and consequent enhancement of the spin-orbit coupling in the system.

FAST TRACK COMMUNICATION: Finite-temperature magnetism in bcc Fe under compression

NASA Astrophysics Data System (ADS)

Sha, Xianwei; Cohen, R. E.

2010-09-01

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as functions of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles linearized augmented plane-wave computations to examine various ferromagnetic, anti-ferromagnetic, and noncollinear spin spiral states at zero temperature. The tight-binding data are fit to a generalized Heisenberg Hamiltonian to describe the magnetic energy functional based on local moments. We then use Monte Carlo simulations to compute the magnetic susceptibility, the Curie temperature, heat capacity, and magnetic free energy. Including the finite-temperature magnetism improves the agreement with experiment for the calculated thermal expansion coefficients.

Detection mechanism of perovskite BFO (1 1 1) membrane for FOX-7 and TATB gases: molecular-scale insight into sensing ultratrace explosives

NASA Astrophysics Data System (ADS)

Bian, Liang; Li, Hai-long; Song, Mian-Xin; Dong, Fa-Qin; Zhang, Xiao-yan; Hou, Wen-ping

2017-03-01

Perovskite bismuth ferrite-BFO (1 1 1) membranes, as potential-sensitive electrochemical sensors, are investigated for the detection of high-energy-density materials by molecular dynamics (MD) and density functional theory (DFT) calculations. For the detection mechanism of the sensitive 1, 1-diamino-2, 2-dinitroethylene (FOX-7) gases, both a cation bridge and electrostatic models can be used to explain the STM signatures as 0.02-0.04 V (single) and 0.03~0.05 V (coverage) over a wide range (0-0.1 V) of bias voltages. For insensitive 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) gases interacting with the surface of a BFO (1 1 1) membrane, the charge signature can be as high as 0.08 V (coverage: 0.06 V). Analysis indicates a significant difference from the detection mechanism observed for FOX-7 gases; that is, the molecularly intact bidentate bridge configuration with only -\\text{NO}2- bonds binds to both Fe and Bi atoms. These differences are attributed so that the surface O2- of BFO will capture a part of the surface electron of the -NO2 group, creating a 2p-hole defect (h+) which annihilates a spinning upward (↑) Fe3+, forming a spinning downward (↓) Fe2+. The -NO2 electron decreases 0.35 e (single FOX-7; coverage FOX-7: 0.24 e) and 0.56 e (single TATB; coverage TATB: 0.06 e). Such a system could open up new ideas in the design and application of BFO-based sensors.

Room temperature quantum spin Hall insulators with a buckled square lattice.

PubMed

Luo, Wei; Xiang, Hongjun

2015-05-13

Two-dimensional (2D) topological insulators (TIs), also known as quantum spin Hall (QSH) insulators, are excellent candidates for coherent spin transport related applications because the edge states of 2D TIs are robust against nonmagnetic impurities since the only available backscattering channel is forbidden. Currently, most known 2D TIs are based on a hexagonal (specifically, honeycomb) lattice. Here, we propose that there exists the quantum spin Hall effect (QSHE) in a buckled square lattice. Through performing global structure optimization, we predict a new three-layer quasi-2D (Q2D) structure, which has the lowest energy among all structures with the thickness less than 6.0 Å for the BiF system. It is identified to be a Q2D TI with a large band gap (0.69 eV). The electronic states of the Q2D BiF system near the Fermi level are mainly contributed by the middle Bi square lattice, which are sandwiched by two inert BiF2 layers. This is beneficial since the interaction between a substrate and the Q2D material may not change the topological properties of the system, as we demonstrate in the case of the NaF substrate. Finally, we come up with a new tight-binding model for a two-orbital system with the buckled square lattice to explain the low-energy physics of the Q2D BiF material. Our study not only predicts a QSH insulator for realistic room temperature applications but also provides a new lattice system for engineering topological states such as quantum anomalous Hall effect.

Ligand Field Strength Mediates Electron Delocalization in Octahedral [((H)L)2Fe6(L')m](n+) Clusters.

PubMed

Hernández Sánchez, Raúl; Zheng, Shao-Liang; Betley, Theodore A

2015-09-02

To assess the impact of terminal ligand binding on a variety of cluster properties (redox delocalization, ground-state stabilization, and breadth of redox state accessibility), we prepared three electron-transfer series based on the hexanuclear iron cluster [((H)L)2Fe6(L')m](n+) in which the terminal ligand field strength was modulated from weak to strong (L' = DMF, MeCN, CN). The extent of intracore M-M interactions is gauged by M-M distances, spin ground state persistence, and preference for mixed-valence states as determined by electrochemical comproportionation constants. Coordination of DMF to the [((H)L)2Fe6] core leads to weaker Fe-Fe interactions, as manifested by the observation of ground states populated only at lower temperatures (<100 K) and by the greater evidence of valence trapping within the mixed-valence states. Comproportionation constants determined electrochemically (Kc = 10(4)-10(8)) indicate that the redox series exhibits electronic delocalization (class II-III), yet no intervalence charge transfer (IVCT) bands are observable in the near-IR spectra. Ligation of the stronger σ donor acetonitrile results in stabilization of spin ground states to higher temperatures (∼300 K) and a high degree of valence delocalization (Kc = 10(2)-10(8)) with observable IVCT bands. Finally, the anionic cyanide-bound series reveals the highest degree of valence delocalization with the most intense IVCT bands (Kc = 10(12)-10(20)) and spin ground state population beyond room temperature. Across the series, at a given formal oxidation level, the capping ligand on the hexairon cluster dictates the overall properties of the aggregate, modulating the redox delocalization and the persistence of the intracore coupling of the metal sites.

Why do parallel cortical systems exist for the perception of static form and moving form?

PubMed

Grossberg, S

1991-02-01

This article analyzes computational properties that clarify why the parallel cortical systems V1----V2, V1----MT, and V1----V2----MT exist for the perceptual processing of static visual forms and moving visual forms. The article describes a symmetry principle, called FM symmetry, that is predicted to govern the development of these parallel cortical systems by computing all possible ways of symmetrically gating sustained cells with transient cells and organizing these sustained-transient cells into opponent pairs of on-cells and off-cells whose output signals are insensitive to direction of contrast. This symmetric organization explains how the static form system (static BCS) generates emergent boundary segmentations whose outputs are insensitive to direction of contrast and insensitive to direction of motion, whereas the motion form system (motion BCS) generates emergent boundary segmentations whose outputs are insensitive to direction of contrast but sensitive to direction of motion. FM symmetry clarifies why the geometries of static and motion form perception differ--for example, why the opposite orientation of vertical is horizontal (90 degrees), but the opposite direction of up is down (180 degrees). Opposite orientations and directions are embedded in gated dipole opponent processes that are capable of antagonistic rebound. Negative afterimages, such as the MacKay and waterfall illusions, are hereby explained as are aftereffects of long-range apparent motion. These antagonistic rebounds help to control a dynamic balance between complementary perceptual states of resonance and reset. Resonance cooperatively links features into emergent boundary segmentations via positive feedback in a CC loop, and reset terminates a resonance when the image changes, thereby preventing massive smearing of percepts. These complementary preattentive states of resonance and reset are related to analogous states that govern attentive feature integration, learning, and memory search in adaptive resonance theory. The mechanism used in the V1----MT system to generate a wave of apparent motion between discrete flashes may also be used in other cortical systems to generate spatial shifts of attention. The theory suggests how the V1----V2----MT cortical stream helps to compute moving form in depth and how long-range apparent motion of illusory contours occurs. These results collectively argue against vision theories that espouse independent processing modules. Instead, specialized subsystems interact to overcome computational uncertainties and complementary deficiencies, to cooperatively bind features into context-sensitive resonances, and to realize symmetry principles that are predicted to govern the development of the visual cortex.

Spin filter for arbitrary spins by substrate engineering

NASA Astrophysics Data System (ADS)

Pal, Biplab; Römer, Rudolf A.; Chakrabarti, Arunava

2016-08-01

We design spin filters for particles with potentially arbitrary spin S≤ft(=1/2,1,3/2,\\ldots \\right) using a one-dimensional periodic chain of magnetic atoms as a quantum device. Describing the system within a tight-binding formalism we present an analytical method to unravel the analogy between a one-dimensional magnetic chain and a multi-strand ladder network. This analogy is crucial, and is subsequently exploited to engineer gaps in the energy spectrum by an appropriate choice of the magnetic substrate. We obtain an exact correlation between the magnitude of the spin of the incoming beam of particles and the magnetic moment of the substrate atoms in the chain desired for opening up of a spectral gap. Results of spin polarized transport, calculated within a transfer matrix formalism, are presented for particles having half-integer as well as higher spin states. We find that the chain can be made to act as a quantum device which opens a transmission window only for selected spin components over certain ranges of the Fermi energy, blocking them in the remaining part of the spectrum. The results appear to be robust even when the choice of the substrate atoms deviates substantially from the ideal situation, as verified by extending the ideas to the case of a ‘spin spiral’. Interestingly, the spin spiral geometry, apart from exhibiting the filtering effect, is also seen to act as a device flipping spins—an effect that can be monitored by an interplay of the system size and the period of the spiral. Our scheme is applicable to ultracold quantum gases, and might inspire future experiments in this direction.

Indirect consequences of exciplex states on the phosphorescence lifetime of phenazine-based 1,2,3-triazole luminescent probes.

PubMed

Costa, Bárbara B A; Jardim, Guilherme A M; Santos, Paloma L; Calado, Hállen D R; Monkman, Andrew P; Dias, Fernando B; da Silva Júnior, Eufrânio N; Cury, Luiz A

2017-02-01

The optical properties of phenazine derivative probe solutions involving intersystem crossing from singlet to triplet states were investigated by time resolved spectroscopy. The room temperature phosphorescence emission presented different time responses when Cd 2+ ions were bound to the probe chemical structure. The complex exciplex formation observed to occur in this case was not directly responsible for the change in the phosphorescence lifetime. This was more influenced by the new molecular conformation and modified spin-orbit coupling imposed by the binding of the Cd 2+ ions to the phenazine molecules.

Disclosure of key stereoelectronic factors for efficient H2 binding and cleavage in the active site of [NiFe]-hydrogenases.

PubMed

Bruschi, Maurizio; Tiberti, Matteo; Guerra, Alessandro; De Gioia, Luca

2014-02-05

A comparative analysis of a series of DFT models of [NiFe]-hydrogenases, ranging from minimal NiFe clusters to very large systems including both the first and second coordination sphere of the bimetallic cofactor, was carried out with the aim of unraveling which stereoelectronic properties of the active site of [NiFe]-hydrogenases are crucial for efficient H2 binding and cleavage. H2 binding to the Ni-SIa redox state is energetically favored (by 4.0 kcal mol(-1)) only when H2 binds to Ni, the NiFe metal cluster is in a low spin state, and the Ni cysteine ligands have a peculiar seesaw coordination geometry, which in the enzyme is stabilized by the protein environment. The influence of the Ni coordination geometry on the H2 binding affinity was then quantitatively evaluated and rationalized analyzing frontier molecular orbitals and populations. Several plausible reaction pathways leading to H2 cleavage were also studied. It turned out that a two-step pathway, where H2 cleavage takes place on the Ni-SIa redox state of the enzyme, is characterized by very low reaction barriers and favorable reaction energies. More importantly, the seesaw coordination geometry of Ni was found to be a key feature for facile H2 cleavage. The discovery of the crucial influence of the Ni coordination geometry on H2 binding and activation in the active site of [NiFe]-hydrogenases could be exploited in the design of novel biomimetic synthetic catalysts.

Functional importance of EAK1 tyrosine phosphorylation in vivo

USDA-ARS?s Scientific Manuscript database

The plant receptor kinase BRASSINOSTEROID ASSOCIATED KINASE 1 (BAK1) is known as a partner of several ligand-binding leucine-rich repeat receptor kinases, including BRASSINOSTEROID INSENSITIVE 1 (BRI1) and the flagellin receptor FLS2. Autophosphorylation of receptor kinases is recognized to be an i...

Molecular organization in MAPLE-deposited conjugated polymer thin films and the implications for carrier transport characteristics

DOE PAGES

Dong, Ban Xuan; Li, Anton; Strzalka, Joseph; ...

2016-09-18

The morphological structure of poly(3-hexylthiophene) (P3HT) thin films deposited by both Matrix Assisted Pulsed Laser Evaporation (MAPLE) and solution spin-casting methods are investigated. We found that the MAPLE samples possessed a higher degree of disorder, with random orientations of polymer crystallites along the side-chain stacking, π-π stacking, and conjugated backbone directions. Furthermore, the average molecular orientations and relative degrees of crystallinity of MAPLE-deposited polymer films are insensitive to the chemistries of the substrates onto which they were deposited; this is in stark contrast to the films prepared by the conventional spin-casting technique. In spite of the seemingly unfavorable molecular orientations andmore » the highly disordered morphologies, the in-plane charge carrier transport characteristics of the MAPLE samples are comparable to those of spin-cast samples, exhibiting similar transport activation energies (56 meV versus 54 meV) to those reported in the literature for high mobility polymers.« less

Molecular organization in MAPLE-deposited conjugated polymer thin films and the implications for carrier transport characteristics

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

Dong, Ban Xuan; Li, Anton; Strzalka, Joseph

The morphological structure of poly(3-hexylthiophene) (P3HT) thin films deposited by both Matrix Assisted Pulsed Laser Evaporation (MAPLE) and solution spin-casting methods are investigated. We found that the MAPLE samples possessed a higher degree of disorder, with random orientations of polymer crystallites along the side-chain stacking, π-π stacking, and conjugated backbone directions. Furthermore, the average molecular orientations and relative degrees of crystallinity of MAPLE-deposited polymer films are insensitive to the chemistries of the substrates onto which they were deposited; this is in stark contrast to the films prepared by the conventional spin-casting technique. In spite of the seemingly unfavorable molecular orientations andmore » the highly disordered morphologies, the in-plane charge carrier transport characteristics of the MAPLE samples are comparable to those of spin-cast samples, exhibiting similar transport activation energies (56 meV versus 54 meV) to those reported in the literature for high mobility polymers.« less

Electron Spin Resonance Studies of Carbonic Anhydrase: Transition Metal Ions and Spin-Labeled Sulfonamides*

PubMed Central

Taylor, June S.; Mushak, Paul; Coleman, Joseph E.

1970-01-01

Electron spin resonance (esr) spectra of Cu(II) and Co(II) carbonic anhydrase, and a spin-labeled sulfonamide complex of the Zn(II) enzyme, are reported. The coordination geometry of Cu(II) bound in the enzyme appears to have approximately axial symmetry. Esr spectra of enzyme complexes with metal-binding anions also show axial symmetry and greater covalency, in the order ethoxzolamide < SH- < N3- ≤ CN-. Well-resolved superhyperfine structure in the spectrum of the cyanide complex suggests the presence of two, and probably three, equivalent nitrogen ligands from the protein. Esr spectra of the Co(II) enzyme and its complexes show two types of Co(II) environment, one typical of the native enzyme and the 1:1 CN- complex, and one typical of a 2:1 CN- complex. Co(II) in the 2:1 complex appears to be low-spin and probably has a coordination number of 5. Binding of a spin-labeled sulfonamide to the active center immobilizes the free radical. The similarity of the esr spectra of spin-labeled Zn(II) and Co(II) carbonic anhydrases suggests that the conformation at the active center is similar in the two metal derivatives. PMID:4320976

Effect of redox partner binding on CYP101D1 conformational dynamics.

PubMed

Batabyal, Dipanwita; Poulos, Thomas L

2018-06-01

We have compared the thermodynamics of substrate and redox partner binding of P450cam to its close homologue, CYP101D1, using isothermal titration calorimetry (ITC). CYP101D1 binds camphor about 10-fold more weakly than P450cam which is consistent with the inability of camphor to cause a complete low- to high-spin shift in CYP101D1. Even so molecular dynamics simulations show that camphor is very stable in the CYP101D1 active site similar to P450cam. ITC data on the binding of the CYP101D1 ferredoxin redox partner (abbreviated Arx) shows that the substrate-bound closed state of CYP101D1 binds Arx more tightly than the substrate-free open form. This is just the opposite to P450cam where Pdx (ferredoxin redox partner of P450cam) favors binding to the P450cam open state. In addition, CYP101D1-Arx binding has a large negative ΔS while the P450cam-Pdx has a much smaller ΔS indicating that interactions at the docking interface are different. The most obvious difference is that PDX D38 which forms an important ion pair with P450cam R112 at the center of the interface is Arx L39 in Arx. This suggests that Arx may adopt a different orientation than Pdx in order to optimize nonpolar interactions with Arx L39 . Copyright © 2018. Published by Elsevier Inc.

Andreev spectrum with high spin-orbit interactions: Revealing spin splitting and topologically protected crossings

NASA Astrophysics Data System (ADS)

Murani, A.; Chepelianskii, A.; Guéron, S.; Bouchiat, H.

2017-10-01

In order to point out experimentally accessible signatures of spin-orbit interaction, we investigate numerically the Andreev spectrum of a multichannel mesoscopic quantum wire (N) with high spin-orbit interaction coupled to superconducting electrodes (S), contrasting topological and nontopological behaviors. In the nontopological case (square lattice with Rashba interactions), we find that the Kramers degeneracy of Andreev levels is lifted by a phase difference between the S reservoirs except at multiples of π , when the normal quantum wires can host several conduction channels. The level crossings at these points invariant by time-reversal symmetry are not lifted by disorder. Whereas the dc Josephson current is insensitive to these level crossings, the high-frequency admittance (susceptibility) at finite temperature reveals these level crossings and the lifting of their degeneracy at π by a small Zeeman field. We have also investigated the hexagonal lattice with intrinsic spin-orbit interaction in the range of parameters where it is a two-dimensional topological insulator with one-dimensional helical edges protected against disorder. Nontopological superconducting contacts can induce topological superconductivity in this system characterized by zero-energy level crossing of Andreev levels. Both Josephson current and finite-frequency admittance carry then very specific signatures at low temperature of this disorder-protected Andreev level crossing at π and zero energy.

Spin asymmetric band gap opening in graphene by Fe adsorption

NASA Astrophysics Data System (ADS)

del Castillo, E.; Cargnoni, F.; Achilli, S.; Tantardini, G. F.; Trioni, M. I.

2015-04-01

The adsorption of Fe atom on graphene is studied by first-principles Density Functional Theory. The structural, electronic, and magnetic properties are analyzed at different coverages, all preserving C6v symmetry for the Fe adatom. We observed that binding energies, magnetic moments, and adsorption distances rapidly converge as the size of the supercell increases. Among the considered supercells, those constituted by 3n graphene unit cells show a very peculiar behavior: the adsorption of a Fe atom induces the opening of a spin-dependent gap in the band structure. In particular, the gap amounts to tenths of eV in the majority spin component, while in the minority one it has a width of about 1 eV for the 3 × 3 supercell and remains significant even at very low coverages (0.25 eV for θ ≃ 2%). The charge redistribution upon Fe adsorption has also been analyzed according to state of the art formalisms indicating an appreciable charge transfer from Fe to the graphene layer.

The helical structure of DNA facilitates binding

NASA Astrophysics Data System (ADS)

Berg, Otto G.; Mahmutovic, Anel; Marklund, Emil; Elf, Johan

2016-09-01

The helical structure of DNA imposes constraints on the rate of diffusion-limited protein binding. Here we solve the reaction-diffusion equations for DNA-like geometries and extend with simulations when necessary. We find that the helical structure can make binding to the DNA more than twice as fast compared to a case where DNA would be reactive only along one side. We also find that this rate advantage remains when the contributions from steric constraints and rotational diffusion of the DNA-binding protein are included. Furthermore, we find that the association rate is insensitive to changes in the steric constraints on the DNA in the helix geometry, while it is much more dependent on the steric constraints on the DNA-binding protein. We conclude that the helical structure of DNA facilitates the nonspecific binding of transcription factors and structural DNA-binding proteins in general.

orbital selective correlation reduce in collapse tetragonal phase of CaFe2(As0.935P0.065)2 and electronic structure reconstruction studied by angel resolved photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Zeng, Lingkun

We performed an angle-resolved photoemission spectroscopy (ARPES) study of the CaFe2(As0.935P0.065)2 in the collapse tetragonal(CT) phase and uncollapse tetragonal(UCT) phase. We find in the CT phase the electronic correlation dramatically reduces respective to UCT phase. Meanwhile, the reduction of correlation in CT phase show an orbital selective effect: correlation in dxy reduces the most, and then dxz/yz, while the one in dz2-r2 almost keeps the same. In CT phase, almost all bands sink downwards to higher binding energy, leading to the hole like bands around Brillouin zone(BZ) center sink below EF compared with UCT phase. However, the electron pocket around Brillouin Zone(BZ) corner(M) in UCT phase, forms a hole pocket around BZ center(Z point) in CT phase. Moreover, the dxy exhibits larger movement down to higher binding energy, resulting in farther away from dyz/xz and closer to dxy.We propose the electron filling ,namely high spin state in UCT phase to low spin state in CT phase(due to competing between crystal structure field and Hund's coupling), other than the Fermi surface nesting might be responsible for the absent of magnetic ordering.

Investigation of the charge-orbital ordering mechanism in single-layered Pr0.5Ca1.5MnO4

NASA Astrophysics Data System (ADS)

Rangkuti, C. N.; Majidi, M. A.

2018-04-01

Motivated by the experimental study of half-doped single-layered Pr0.5Ca1.5MnO4 showing charge, orbital, and spin orderings [1], we propose a model to theoretically study the system to explain such ordering phenomena. The ground state electron configuration reveals that the charges form a checkerboard pattern with alternating Mn3+/Mn4+ sites, while the orbitals are aligned in zigzag chains [1, 2]. We calculate the ground state energy of this system to find the most preferable configuration by comparing three types of configurations (charge-unordered, charge-ordered, and charge-orbital-ordered states). The calculations are based on a tight-binding model representing effective electron hoppings among Mn ions in MnO2-plane. We take into account the horizontally- and vertically-oriented orbital and spin degrees of freedom at Mn sites. We assume that the hopping integral values depend on the relative orientation between the corresponding orbitals of adjacent Mn ions. The interaction terms we incorporate into our effective Hamiltonian include inter-orbital, intra-orbital Hubbard repulsions, and Jahn-Teller distortion [2]. We absorb the exchange interaction between spins into local self-energy that we calculate within dynamical mean field algorithm [2]. Within our model we show a circumstance in which the charge-orbital ordered configuration has the lowest energy, consistent with the ground state ordering revealed by the experimental data.

Computational chemistry of modified [MFe3S4] and [M2Fe2S4] clusters: assessment of trends in electronic structure and properties.

PubMed

Jensen, Kasper P; Ooi, Bee-Lean; Christensen, Hans E M

2008-12-18

The aim of this work is to understand the molecular evolution of iron-sulfur clusters in terms of electronic structure and function. Metal-substituted models of biological [Fe(4)S(4)] clusters in oxidation states [M(x)Fe(4-x)S(4)](3+/2+/1+) have been studied by density functional theory (M = Cr, Mn, Fe, Co, Ni, Cu, Zn, and Pd, with x = 1 or 2). Most of these clusters have not been characterized before. For those that have been characterized experimentally, very good agreement is obtained, implying that also the predicted structures and properties of new clusters are accurate. Mean absolute errors are 0.024 A for bond lengths ([Fe(4)S(4)], [NiFe(3)S(4)], [CoFe(3)S(4)]) and 0.09 V for shifts in reduction potentials relative to the [Fe(4)S(4)] cluster. All structures form cuboidal geometries similar to the all-iron clusters, except the Pd-substituted clusters, which instead form highly distorted trigonal and tetragonal local sites in compromised, pseudocuboidal geometries. In contrast to other electron-transfer sites, cytochromes, blue copper proteins, and smaller iron-sulfur clusters, we find that the [Fe(4)S(4)] clusters are very insensitive to metal substitution, displaying quite small changes in reorganization energies and reduction potentials upon substitution. Thus, the [Fe(4)S(4)] clusters have an evolutionary advantage in being robust to pollution from other metals, still retaining function. We analyze in detail the electronic structure of individual clusters and rationalize spin couplings and redox activity. Often, several configurations are very close in energy, implying possible use as spin-crossover systems, and spin states are predicted accurately in all but one case ([CuFe(3)S(4)]). The results are anticipated to be helpful in defining new molecular systems with catalytic and magnetic properties.

Hydrogen incorporation into BN fullerene-like nanostructures: A first-principles study

NASA Astrophysics Data System (ADS)

Ganji, M. D.; Abbaszadeh, B.; Ahaz, B.

2011-10-01

We performed density functional theory calculations to investigate the possibility of formation of endohedrally H@(BN) n-fullerene ( n: 24, 36, 60) and H@C 60 complexes for potential applications in solid-state quantum-computers. Spin-polarized approach within the generalized gradient approximation with the Perdew-Burke-Ernzerhof functional was used for the total energies and structural relaxation calculations. The calculated binding energies show that H atom being incorporated into B 60N 60 nanocage can form most stable complexes while the B 24N 24 and C 60 nanocages might form unstable complex with positive binding energy. We have also examined the penetration of an H atom into the respective nanocages and the calculated barrier energies indicate that the H atom prefers to penetrate into the B 24N 24 and B 60N 60 nanocages with barrier energy of about 0.47 eV (10.84 kcal/mol). Furthermore the binding characteristic is rationalized by analyzing the electronic structures. Our findings reveal that the B 60N 60 nanocage has fascinating potential application in future solid-state quantum-computers.

Characterizing the spin orbit torque field-like term in in-plane magnetic system using transverse field

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

Luo, Feilong; Data Storage Institute, A*STAR Agency for Science, Technology and Research, DSI Building, 5 Engineering Drive 1, Singapore 117608; Goolaup, Sarjoosing

2016-08-28

In this work, we present an efficient method for characterizing the spin orbit torque field-like term in an in-plane magnetized system using the harmonic measurement technique. This method does not require a priori knowledge of the planar and anomalous hall resistances and is insensitive to non-uniformity in magnetization, as opposed to the conventional harmonic technique. We theoretically and experimentally demonstrate that the field-like term in the Ta/Co/Pt film stack with in-plane magnetic anisotropy can be obtained by an in-plane transverse field sweep as expected, and magnetization non-uniformity is prevented by the application of fixed magnetic field. The experimental results aremore » in agreement with the analytical calculations.« less

Integration of G protein α (Gα) signaling by the regulator of G protein signaling 14 (RGS14).

PubMed

Brown, Nicole E; Goswami, Devrishi; Branch, Mary Rose; Ramineni, Suneela; Ortlund, Eric A; Griffin, Patrick R; Hepler, John R

2015-04-03

RGS14 contains distinct binding sites for both active (GTP-bound) and inactive (GDP-bound) forms of Gα subunits. The N-terminal regulator of G protein signaling (RGS) domain binds active Gαi/o-GTP, whereas the C-terminal G protein regulatory (GPR) motif binds inactive Gαi1/3-GDP. The molecular basis for how RGS14 binds different activation states of Gα proteins to integrate G protein signaling is unknown. Here we explored the intramolecular communication between the GPR motif and the RGS domain upon G protein binding and examined whether RGS14 can functionally interact with two distinct forms of Gα subunits simultaneously. Using complementary cellular and biochemical approaches, we demonstrate that RGS14 forms a stable complex with inactive Gαi1-GDP at the plasma membrane and that free cytosolic RGS14 is recruited to the plasma membrane by activated Gαo-AlF4(-). Bioluminescence resonance energy transfer studies showed that RGS14 adopts different conformations in live cells when bound to Gα in different activation states. Hydrogen/deuterium exchange mass spectrometry revealed that RGS14 is a very dynamic protein that undergoes allosteric conformational changes when inactive Gαi1-GDP binds the GPR motif. Pure RGS14 forms a ternary complex with Gαo-AlF4(-) and an AlF4(-)-insensitive mutant (G42R) of Gαi1-GDP, as observed by size exclusion chromatography and differential hydrogen/deuterium exchange. Finally, a preformed RGS14·Gαi1-GDP complex exhibits full capacity to stimulate the GTPase activity of Gαo-GTP, demonstrating that RGS14 can functionally engage two distinct forms of Gα subunits simultaneously. Based on these findings, we propose a working model for how RGS14 integrates multiple G protein signals in host CA2 hippocampal neurons to modulate synaptic plasticity. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

Robust tunable excitonic features in monolayer transition metal dichalcogenide quantum dots

NASA Astrophysics Data System (ADS)

Fouladi-Oskouei, J.; Shojaei, S.; Liu, Z.

2018-04-01

The effects of quantum confinement on excitons in parabolic quantum dots of monolayer transition metal dichalcogenides (TMDC QDs) are investigated within a massive Dirac fermion model. A giant spin-valley coupling of the TMDC QDs is obtained, larger than that of monolayer TMDC sheets and consistent with recent experimental measurements. The exciton transition energy and the binding energy are calculated, and it is found that the strong quantum confinement results in extremely high exciton binding energies. The enormously large exciton binding energy in TMDC QDs (({{E}{{B2D}}}∼ 500 meV)<{{E}{{BQD}}}~≲ 1800 meV for different kinds of TMDC QDs) ensures that the many body interactions play a significant role in the investigation of the optical properties of these novel nanostructures. The estimated oscillator strength and radiative lifetime of excitons are strongly size-dependent and indicate a giant oscillator strength enhancement and ultrafast radiative annihilation of excitons, varying from a few tens of femtoseconds to a few picoseconds. We found that the spin-dependent band gap, spin-valley coupling, binding energy and excitonic effects can be tuned by quantum confinements, leading to tunable quantum dots in monolayer TMDCs. This finding offers new functionality in engineering the interaction of a 2D material with light and creates promise for the quantum manipulation of spin and valley degrees of freedom in TMDC nanostructures, enabling versatile novel 2D quantum photonic and optoelectronic nanodevices.

Lifting DELLA repression of Arabidopsis seed germination by nonproteolytic gibberellin signaling

USDA-ARS?s Scientific Manuscript database

DELLA repression of Arabidopsis seed germination can be lifted through the ubiquitin-proteasome pathway and proteolysis-independent GA signaling. GA-binding to the GID1 (GIBBERELLIN-INSENSITIVE DWARF1) GA receptors stimulates GID1-GA-DELLA complex formation which in turn triggers DELLA protein ubiq...

Multishot cartesian turbo spin-echo diffusion imaging using iterative POCSMUSE Reconstruction.

PubMed

Zhang, Zhe; Zhang, Bing; Li, Ming; Liang, Xue; Chen, Xiaodong; Liu, Renyuan; Zhang, Xin; Guo, Hua

2017-07-01

To report a diffusion imaging technique insensitive to off-resonance artifacts and motion-induced ghost artifacts using multishot Cartesian turbo spin-echo (TSE) acquisition and iterative POCS-based reconstruction of multiplexed sensitivity encoded magnetic resonance imaging (MRI) (POCSMUSE) for phase correction. Phase insensitive diffusion preparation was used to deal with the violation of the Carr-Purcell-Meiboom-Gill (CPMG) conditions of TSE diffusion-weighted imaging (DWI), followed by a multishot Cartesian TSE readout for data acquisition. An iterative diffusion phase correction method, iterative POCSMUSE, was developed and implemented to eliminate the ghost artifacts in multishot TSE DWI. The in vivo human brain diffusion images (from one healthy volunteer and 10 patients) using multishot Cartesian TSE were acquired at 3T and reconstructed using iterative POCSMUSE, and compared with single-shot and multishot echo-planar imaging (EPI) results. These images were evaluated by two radiologists using visual scores (considering both image quality and distortion levels) from 1 to 5. The proposed iterative POCSMUSE reconstruction was able to correct the ghost artifacts in multishot DWI. The ghost-to-signal ratio of TSE DWI using iterative POCSMUSE (0.0174 ± 0.0024) was significantly (P < 0.0005) smaller than using POCSMUSE (0.0253 ± 0.0040). The image scores of multishot TSE DWI were significantly higher than single-shot (P = 0.004 and 0.006 from two reviewers) and multishot (P = 0.008 and 0.004 from two reviewers) EPI-based methods. The proposed multishot Cartesian TSE DWI using iterative POCSMUSE reconstruction can provide high-quality diffusion images insensitive to motion-induced ghost artifacts and off-resonance related artifacts such as chemical shifts and susceptibility-induced image distortions. 1 Technical Efficacy: Stage 1 J. MAGN. RESON. IMAGING 2017;46:167-174. © 2016 International Society for Magnetic Resonance in Medicine.

An All-Solid-State pH Sensor Employing Fluorine-Terminated Polycrystalline Boron-Doped Diamond as a pH-Insensitive Solution-Gate Field-Effect Transistor.

PubMed

Shintani, Yukihiro; Kobayashi, Mikinori; Kawarada, Hiroshi

2017-05-05

A fluorine-terminated polycrystalline boron-doped diamond surface is successfully employed as a pH-insensitive SGFET (solution-gate field-effect transistor) for an all-solid-state pH sensor. The fluorinated polycrystalline boron-doped diamond (BDD) channel possesses a pH-insensitivity of less than 3mV/pH compared with a pH-sensitive oxygenated channel. With differential FET (field-effect transistor) sensing, a sensitivity of 27 mv/pH was obtained in the pH range of 2-10; therefore, it demonstrated excellent performance for an all-solid-state pH sensor with a pH-sensitive oxygen-terminated polycrystalline BDD SGFET and a platinum quasi-reference electrode, respectively.

Atomic-resolution structure of the CAP-Gly domain of dynactin on polymeric microtubules determined by magic angle spinning NMR spectroscopy.

PubMed

Yan, Si; Guo, Changmiao; Hou, Guangjin; Zhang, Huilan; Lu, Xingyu; Williams, John Charles; Polenova, Tatyana

2015-11-24

Microtubules and their associated proteins perform a broad array of essential physiological functions, including mitosis, polarization and differentiation, cell migration, and vesicle and organelle transport. As such, they have been extensively studied at multiple levels of resolution (e.g., from structural biology to cell biology). Despite these efforts, there remain significant gaps in our knowledge concerning how microtubule-binding proteins bind to microtubules, how dynamics connect different conformational states, and how these interactions and dynamics affect cellular processes. Structures of microtubule-associated proteins assembled on polymeric microtubules are not known at atomic resolution. Here, we report a structure of the cytoskeleton-associated protein glycine-rich (CAP-Gly) domain of dynactin motor on polymeric microtubules, solved by magic angle spinning NMR spectroscopy. We present the intermolecular interface of CAP-Gly with microtubules, derived by recording direct dipolar contacts between CAP-Gly and tubulin using double rotational echo double resonance (dREDOR)-filtered experiments. Our results indicate that the structure adopted by CAP-Gly varies, particularly around its loop regions, permitting its interaction with multiple binding partners and with the microtubules. To our knowledge, this study reports the first atomic-resolution structure of a microtubule-associated protein on polymeric microtubules. Our approach lays the foundation for atomic-resolution structural analysis of other microtubule-associated motors.

A first-principles study on adsorption behaviors of pristine and Li-decorated graphene sheets toward hydrazine molecules

NASA Astrophysics Data System (ADS)

Zeng, Huadong; Cheng, Xinlu; Wang, Wei

2018-03-01

The adsorption behaviors and properties of hydrazine (N2H4) molecules on pristine and Li-decorated graphene sheets were investigated by means of first-principles based on density functional theory. We systematically analyzed the optimal geometry, average binding energy, charge transfer, charge density difference and density of states of N2H4 molecules adsorbed on pristine and Li-decorated graphene sheets. It is found that the interaction between single N2H4 molecule and pristine graphene is weak physisorption with the low binding energy of -0.026 eV, suggesting that the pristine graphene sheet is insensitive to the presence of N2H4 molecule. However, it is markedly enhanced after lithium decoration with the high binding energy of -1.004 eV, verifying that the Li-decorated graphene sheet is significantly sensitive to detect N2H4 molecule. Meanwhile, the effects of the concentrations of N2H4 molecules on two different substrates were studied detailedly. For pristine graphene substrate, the average binding energy augments apparently with increasing the number of N2H4 molecules, which is mainly attributed to the van der Waals interactions and hydrogen bonds among N2H4 clusters. Li-decorated graphene sheet has still a strong affinity to N2H4 molecules despite the corresponding average binding energy emerges a contrary tendency. Overall, Li-decorated graphene sheet could be considered as a potential gas sensor in field of hydrazine molecules.

Reconstitution of the Hepatic Asialoglycoprotein Receptor with Phospholipid Vesicles

NASA Astrophysics Data System (ADS)

Klausner, Richard D.; Bridges, Kenneth; Tsunoo, Hajime; Blumenthal, Robert; Weinstein, John N.; Ashwell, Gilbert

1980-09-01

A solubilized detergent-free preparation of the hepatic binding protein specific for asialoglycoproteins associates spontaneously with small unilamellar lipid vesicles. This process is independent of the phase transition of the lipid and effectively restores the specific binding activity of the receptor protein. The insensitivity of the resulting lipid-protein complex to ionic strength provides evidence for a hydrophobic interaction. There is a perturbation of the lipid phase transition concomitant with addition of the protein. Circular dichroism studies indicate that the protein undergoes a conformational change on association with lipid. Binding of specific ligand produces further physical changes in the receptor as indicated by alterations in the tryptophan fluorescence quenching pattern.

Cyanide-insensitive quinol oxidase (CIO) from Gluconobacter oxydans is a unique terminal oxidase subfamily of cytochrome bd.

PubMed

Miura, Hiroshi; Mogi, Tatsushi; Ano, Yoshitaka; Migita, Catharina T; Matsutani, Minenosuke; Yakushi, Toshiharu; Kita, Kiyoshi; Matsushita, Kazunobu

2013-06-01

Cyanide-insensitive terminal quinol oxidase (CIO) is a subfamily of cytochrome bd present in bacterial respiratory chain. We purified CIO from the Gluconobacter oxydans membranes and characterized its properties. The air-oxidized CIO showed some or weak peaks of reduced haemes b and of oxygenated and ferric haeme d, differing from cytochrome bd. CO- and NO-binding difference spectra suggested that haeme d serves as the ligand-binding site of CIO. Notably, the purified CIO showed an extraordinary high ubiquinol-1 oxidase activity with the pH optimum of pH 5-6. The apparent Vmax value of CIO was 17-fold higher than that of G. oxydans cytochrome bo3. In addition, compared with Escherichia coli cytochrome bd, the quinol oxidase activity of CIO was much more resistant to cyanide, but sensitive to azide. The Km value for O2 of CIO was 7- to 10-fold larger than that of G. oxydans cytochrome bo3 or E. coli cytochrome bd. Our results suggest that CIO has unique features attributable to the structure and properties of the O2-binding site, and thus forms a new sub-group distinct from cytochrome bd. Furthermore, CIO of acetic acid bacteria may play some specific role for rapid oxidation of substrates under acidic growth conditions.

Resolving discrete pulsar spin-down states with current and future instrumentation

NASA Astrophysics Data System (ADS)

Shaw, B.; Stappers, B. W.; Weltevrede, P.

2018-04-01

An understanding of pulsar timing noise offers the potential to improve the timing precision of a large number of pulsars as well as facilitating our understanding of pulsar magnetospheres. For some sources, timing noise is attributable to a pulsar switching between two different spin-down rates (\\dot{ν }). Such transitions may be common but difficult to resolve using current techniques. In this work, we use simulations of \\dot{ν }-variable pulsars to investigate the likelihood of resolving individual \\dot{ν } transitions. We inject step changes in the value of \\dot{ν } with a wide range of amplitudes and switching time-scales. We then attempt to redetect these transitions using standard pulsar timing techniques. The pulse arrival-time precision and the observing cadence are varied. Limits on \\dot{ν } detectability based on the effects such transitions have on the timing residuals are derived. With the typical cadences and timing precision of current timing programmes, we find that we are insensitive to a large region of Δ \\dot{ν } parameter space that encompasses small, short time-scale switches. We find, where the rotation and emission states are correlated, that using changes to the pulse shape to estimate \\dot{ν } transition epochs can improve detectability in certain scenarios. The effects of cadence on Δ \\dot{ν } detectability are discussed, and we make comparisons with a known population of intermittent and mode-switching pulsars. We conclude that for short time-scale, small switches, cadence should not be compromised when new generations of ultra-sensitive radio telescopes are online.

FIELD DEPENDENCE OF THE SPIN REORIENTATION TEMPERATURE IN MICRO AND NANOCRYSTALLINE FORMS OF Nd{sub 2}Fe{sub 14}B.

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

LEWIS,L.H.; HARLAND,C.L.

2002-08-18

Insight into the anisotropy behavior of Nd{sub 2}Fe{sub 14}B may be obtained by measurements of the spin reorientation temperature T{sub S} where the overall magnetocrystalline anisotropy changes to allow the magnetic moment to relax from an easy axis to an easy cone configuration. DC magnetization measurements made at various applied fields on sintered and nanocrystalline forms of Nd{sub 2}Fe{sub 14}B indicate a T{sub S} that remains constant for the sintered sample but is strongly field-dependent for the nanocrystalline forms of the material. Specifically, T{sub S} decreases with decreasing applied fields of strengths 5 T, 1 T and 0.01 T. Amore » simple model that minimizes the total energy of the system leads to the conclusion that the spin reorientation temperature is insensitive to applied field. Therefore it is concluded that the apparent decrease in the system's spin reorientation temperatures with decrease in measuring field can be attributed to the nanoscale structure of the system and a difference in the anisotropy constants compared to their bulk values.« less

Microscopic particle-rotor model for the low-lying spectrum of Λ hypernuclei

NASA Astrophysics Data System (ADS)

Mei, H.; Hagino, K.; Yao, J. M.; Motoba, T.

2014-12-01

We propose a novel method for low-lying states of hypernuclei based on the particle-rotor model, in which hypernuclear states are constructed by coupling the hyperon to low-lying states of the core nucleus. In contrast to the conventional particle-rotor model, we employ a microscopic approach for the core states; that is, the generator coordinate method (GCM) with the particle number and angular momentum projections. We apply this microscopic particle-rotor model to Λ9Be as an example employing a point-coupling version of the relativistic mean-field Lagrangian. A reasonable agreement with the experimental data for the low-spin spectrum is achieved using the Λ N coupling strengths determined to reproduce the binding energy of the Λ particle.

Electron Spin Dephasing and Decoherence by Interaction with Nuclear Spins in Self-Assembled Quantum Dots

NASA Technical Reports Server (NTRS)

Lee, Seungwon; vonAllmen, Paul; Oyafuso, Fabiano; Klimeck, Gerhard; Whale, K. Birgitta

2004-01-01

Electron spin dephasing and decoherence by its interaction with nuclear spins in self-assembled quantum dots are investigated in the framework of the empirical tight-binding model. Electron spin dephasing in an ensemble of dots is induced by the inhomogeneous precession frequencies of the electron among dots, while electron spin decoherence in a single dot arises from the inhomogeneous precession frequencies of nuclear spins in the dot. For In(x)Ga(1-x) As self-assembled dots containing 30000 nuclei, the dephasing and decoherence times are predicted to be on the order of 100 ps and 1 (micro)s.

Analytic expression for the giant fieldlike spin torque in spin-filter magnetic tunnel junctions

NASA Astrophysics Data System (ADS)

Tang, Y.-H.; Huang, Z.-W.; Huang, B.-H.

2017-08-01

We propose analytic expressions for fieldlike, T⊥, and spin-transfer, T∥, spin torque components in the spin-filter-based magnetic tunnel junction (SFMTJ), by using the single-band tight-binding model with the nonequilibrium Keldysh formalism. In consideration of multireflection processes between noncollinear magnetization of the spin-filter (SF) barrier and the ferromagnetic (FM) electrode, the central spin-selective SF barrier plays an active role in the striking discovery T⊥≫T∥ , which can be further identified by the unusual barrier thickness dependence of giant T⊥. Our general expressions reveal the sinusoidal angular dependence of both spin torque components, even in the presence of the SF barrier.

Supporting Data FY 1991 Amended Budget Estimate Submitted to Congress - January 1990: Descriptive Summaries of the Research Development Test and Evaluation Army Appropriation

DTIC Science & Technology

1990-01-01

PERFORMED BY: In-house efforts accomplished by Program Executive Officer for Air De - fense Systems, Program Manager-Line of Sight-Forward- Heavy and U.S...evaluation of mechanisms involved in the recovery of heavy metals from waste sludges * (U) Complete determination of basic mechanisms responsible for...tities for characterization " (U) Refined computer model for design of effective heavy metal spin-insensitive EFP war- head liner * (U) Identified

Modulation of magnetism in transition-metal-doped two-dimensional GeS

NASA Astrophysics Data System (ADS)

Zhang, Chunxiao; Yang, Baoyong; Tang, Chao; He, Chaoyu; Li, Jin; Ouyang, Tao; Zhong, Jianxin

2018-06-01

Two-dimensional (2D) germanium monosulfide (GeS) is a promising nanoelectronic material with a desirable band gap, high carrier mobility, and anisotropic structures. In this work, we present a density functional theory study on the magnetism of 3d TM (TM  =  Fe, Co and Ni)-doped 2D GeS. We find that the TM atoms strongly bond to the GeS sheet with quite sizable binding energies due to the sp 3-like hybridization of 2D GeS. The Fe- and Co-doped GeS show nonzero magnetic ground states. Hubbard parameter U hardly affects the magnetic moment when U is no more than 6 eV. In particular, substitutional Fe (Fe@GeS) and substitutional Co (Co@GeS) present high-spin states with 4 μ B and 3 μ B. The magnetism of TM-doped 2D GeS mainly arises from the crystal field splitting and spin exchange splitting of TM-3d orbitals. The magnetic and electronic properties of the Fe@GeS and Co@GeS systems can be easily controlled in a small vertical external electric field (E ext). The underlying mechanism of spin crossover is that E ext affects the crystal field splitting and then shifts the relative positions of 3d orbitals, which tunes the spin configurations. These results render monolayer GeS a promising 2D material for applications in future spintronics.

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

Yasuda, Satoshi; Yanagi, Takanori; Yamada, Masafumi D.

Highlights: •Dipolar EPR detects the distance between the spin-labeled kinesin α-1 and α-2 helices. •The distance has at least two populations: 1.5 nm (in crystal form: 20%) and >2.5 nm. •The short distance conformer was populated 40% in the apo state with microtubules. •ATP analog or ADP binding caused the 1.5 nm distance to be less populated (∼20%). •The α-1 helix moves closer to the neck-linker (away from α-2) to facilitate docking. -- Abstract: In kinesin X-ray crystal structures, the N-terminal region of the α-1 helix is adjacent to the adenine ring of the bound nucleotide, while the C-terminal regionmore » of the helix is near the neck-linker (NL). Here, we monitor the displacement of the α-1 helix within a kinesin monomer bound to microtubules (MTs) in the presence or absence of nucleotides using site-directed spin labeling EPR. Kinesin was doubly spin-labeled at the α-1 and α-2 helices, and the resulting EPR spectrum showed dipolar broadening. The inter-helix distance distribution showed that 20% of the spins have a peak characteristic of 1.4–1.7 nm separation, which is similar to what is predicted from the X-ray crystal structure, albeit 80% were beyond the sensitivity limit (>2.5 nm) of the method. Upon MT binding, the fraction of kinesin exhibiting an inter-helix distance of 1.4–1.7 nm in the presence of AMPPNP (a non-hydrolysable ATP analog) and ADP was 20% and 25%, respectively. In the absence of nucleotide, this fraction increased to 40–50%. These nucleotide-induced changes in the fraction of kinesin undergoing displacement of the α-1 helix were found to be related to the fraction in which the NL undocked from the motor core. It is therefore suggested that a shift in the α-1 helix conformational equilibrium occurs upon nucleotide binding and release, and this shift controls NL docking onto the motor core.« less

Activities report in nuclear physics and particle acceleration

NASA Astrophysics Data System (ADS)

Jansen, J. F. W.; Demeijer, R. J.

1984-04-01

Research on nuclear resonances; charge transfer; breakup of light and heavy ions; reaction mechanisms of heavy ion collisions; high-spin states; and fundamental symmetries in weak interactions are outlined. Group theoretical methods applied to supersymmetries; phenomenological description of rotation-vibration coupling; a microscopic theory of collective variables; the binding energy of hydrogen adsorbed on stepped platinium; and single electron capture are discussed. Isotopes for nuclear medicine, for off-line nuclear spectroscopy work, and for the study of hyperfine interactions were produced.

A double tyrosine motif in the cardiac sodium channel domain III-IV linker couples calcium-dependent calmodulin binding to inactivation gating.

PubMed

Sarhan, Maen F; Van Petegem, Filip; Ahern, Christopher A

2009-11-27

Voltage-gated sodium channels maintain the electrical cadence and stability of neurons and muscle cells by selectively controlling the transmembrane passage of their namesake ion. The degree to which these channels contribute to cellular excitability can be managed therapeutically or fine-tuned by endogenous ligands. Intracellular calcium, for instance, modulates sodium channel inactivation, the process by which sodium conductance is negatively regulated. We explored the molecular basis for this effect by investigating the interaction between the ubiquitous calcium binding protein calmodulin (CaM) and the putative sodium channel inactivation gate composed of the cytosolic linker between homologous channel domains III and IV (DIII-IV). Experiments using isothermal titration calorimetry show that CaM binds to a novel double tyrosine motif in the center of the DIII-IV linker in a calcium-dependent manner, N-terminal to a region previously reported to be a CaM binding site. An alanine scan of aromatic residues in recombinant DIII-DIV linker peptides shows that whereas multiple side chains contribute to CaM binding, two tyrosines (Tyr(1494) and Tyr(1495)) play a crucial role in binding the CaM C-lobe. The functional relevance of these observations was then ascertained through electrophysiological measurement of sodium channel inactivation gating in the presence and absence of calcium. Experiments on patch-clamped transfected tsA201 cells show that only the Y1494A mutation of the five sites tested renders sodium channel steady-state inactivation insensitive to cytosolic calcium. The results demonstrate that calcium-dependent calmodulin binding to the sodium channel inactivation gate double tyrosine motif is required for calcium regulation of the cardiac sodium channel.

Motion of spin label side chains in cellular retinol-binding protein: correlation with structure and nearest-neighbor interactions in an antiparallel beta-sheet.

PubMed

Lietzow, Michael A; Hubbell, Wayne L

2004-03-23

A goal in the development of site-directed spin labeling in proteins is to correlate the motion of a nitroxide side chain with local structure, interactions, and dynamics. Significant progress toward this goal has been made using alpha-helical proteins of known structure, and the present study is the first step in a similar exploration of a beta-sheet protein, cellular retinol-binding protein (CRBP). Nitroxide side chains were introduced along both interior and edge strands. At sites in interior strands, the side-chain motion is strongly influenced by interactions with side chains of neighboring strands, giving rise to a rich variety of dynamic modes (weakly ordered, strongly ordered, immobilized) and complex electron paramagnetic resonance spectra that are modulated by strand twist. The interactions giving rise to the dynamic modes are explored using mutagenesis, and the results demonstrate the particular importance of the non-hydrogen-bonded neighbor residue in giving rise to highly ordered states. Along edge strands of the beta-sheet, the motion of the side chain is simple and weakly ordered, resembling that at solvent-exposed surfaces of an alpha-helix. A simple working model is proposed that can account for the wide variety of dynamic modes encountered. Collectively, the results suggest that the nitroxide side chain is an effective probe of side-chain interactions, and that site-directed spin labeling should be a powerful means of monitoring conformational changes that involve changes in beta-sheet topology.

Broad-gain (Δλ/λ0

PubMed

Fujita, Kazuue; Furuta, Shinichi; Dougakiuchi, Tatsuo; Sugiyama, Atsushi; Edamura, Tadataka; Yamanishi, Masamichi

2011-01-31

Broad-gain operation of λ~8.7 μm quantum cascade lasers based on dual-upper-state to multiple-lower-state transition design is reported. The devices exhibit surprisingly wide (~500 cm(-1)) electroluminescence spectra which are very insensitive to voltage and temperature changes above room temperature. With recourse to the temperature-insensitivity of electroluminescence spectra, the lasers demonstrate an extremely-weak temperature-dependence of laser performances: T0-value of 510 K, associated with a room temperature threshold current density of 2.6 kA/cm2. In addition, despite such wide gain spectra, room temperature, continuous wave operation of the laser with buried hetero structure is achieved.

Characterization of the Solution Structure of Human Serum Albumin Loaded with a Metal Porphyrin and Fatty Acids

PubMed Central

Junk, Matthias J.N.; Spiess, Hans W.; Hinderberger, Dariush

2011-01-01

The structure of human serum albumin loaded with a metal porphyrin and fatty acids in solution is characterized by orientation-selective double electron-electron resonance (DEER) spectroscopy. Human serum albumin, spin-labeled fatty acids, and Cu(II) protoporphyrin IX—a hemin analog—form a fully self-assembled system that allows obtaining distances and mutual orientations between the paramagnetic guest molecules. We report a simplified analysis for the orientation-selective DEER data which can be applied when the orientation selection of one spin in the spin pair dominates the orientation selection of the other spin. The dipolar spectra reveal a dominant distance of 3.85 nm and a dominant orientation of the spin-spin vectors between Cu(II) protoporphyrin IX and 16-doxyl stearic acid, the electron paramagnetic resonance reporter group of the latter being located near the entry points to the fatty acid binding sites. This observation is in contrast to crystallographic data that suggest an asymmetric distribution of the entry points in the protein and hence the occurrence of various distances. In conjunction with the findings of a recent DEER study, the obtained data are indicative of a symmetric distribution of the binding site entries on the protein's surface. The overall anisotropic shape of the protein is reflected by one spin-spin vector orientation dominating the DEER data. PMID:21539799

Functional reconstitution of rhodopsin into tubular lipid bilayers supported by nanoporous media.

PubMed

Soubias, Olivier; Polozov, Ivan V; Teague, Walter E; Yeliseev, Alexei A; Gawrisch, Klaus

2006-12-26

We report on a novel reconstitution method for G-protein-coupled receptors (GPCRs) that yields detergent-free, single, tubular membranes in porous anodic aluminum oxide (AAO) filters at concentrations sufficient for structural studies by solid-state NMR. The tubular membranes line the inner surface of pores that traverse the filters, permitting easy removal of detergents during sample preparation as well as delivery of ligands for functional studies. Reconstitution of bovine rhodopsin into AAO filters did not interfere with rhodopsin function. Photoactivation of rhodopsin in AAO pores, monitored by UV-vis spectrophotometry, was indistinguishable from rhodopsin in unsupported unilamellar liposomes. The rhodopsin in AAO pores is G-protein binding competent as shown by a [35S]GTPgammaS binding assay. The lipid-rhodopsin interaction was investigated by 2H NMR on sn-1- or sn-2-chain perdeuterated 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phospholine as a matrix lipid. Rhodopsin incorporation increased mosaic spread of bilayer orientations and contributed to spectral density of motions with correlation times in the range of nano- to microseconds, detected as a significant reduction in spin-spin relaxation times. The change in lipid chain order parameters due to interaction with rhodopsin was insignificant.

Copper coordination in the Glycine receptor by electron spin resonance

NASA Astrophysics Data System (ADS)

Ruthstein, Sharon; Stone, Katherine; Cascio, Michael; Saxena, Sunil

2009-03-01

We describe the use of Electron Spin Resonance (ESR) to identify the coordination environment of copper in the extracellular domain of the protein, as well as the number of copper atoms that bind to Glycine receptor (GlyR). The GlyR channel mediates inhibitory neurotransmission in the central nervous system. It belongs to the superfamily of nicotincoid receptors. These receptors are formed by pentameric arrangement of subunits, each sharing a common topology having a large extracellular domain (ECD) and a transmembrane (TM) domain comprised of four membrane-spanning segments (TM1-TM4). For GlyR, four subunits (1-4) and one subunit have been identified to date, although the homomeric expression of just the α1 subunit of GlyR is sufficient to reconstitute native-like activity. The results are expected to shed light on the role of metals ion in modulating ion permeation in such receptor. In addition, an identification of copper binding sites will allow the measurement of large range distance constraints in the receptor by pulsed ESR. Such structural information on the GlyR in various allosteric states is essential in order to shed light on the gating mechanism of this protein membrane.

Improved Spin-Echo-Edited NMR Diffusion Measurements

NASA Astrophysics Data System (ADS)

Otto, William H.; Larive, Cynthia K.

2001-12-01

The need for simple and robust schemes for the analysis of ligand-protein binding has resulted in the development of diffusion-based NMR techniques that can be used to assay binding in protein solutions containing a mixture of several ligands. As a means of gaining spectral selectivity in NMR diffusion measurements, a simple experiment, the gradient modified spin-echo (GOSE), has been developed to reject the resonances of coupled spins and detect only the singlets in the 1H NMR spectrum. This is accomplished by first using a spin echo to null the resonances of the coupled spins. Following the spin echo, the singlet magnetization is flipped out of the transverse plane and a dephasing gradient is applied to reduce the spectral artifacts resulting from incomplete cancellation of the J-coupled resonances. The resulting modular sequence is combined here with the BPPSTE pulse sequence; however, it could be easily incorporated into any pulse sequence where additional spectral selectivity is desired. Results obtained with the GOSE-BPPSTE pulse sequence are compared with those obtained with the BPPSTE and CPMG-BPPSTE experiments for a mixture containing the ligands resorcinol and tryptophan in a solution of human serum albumin.

Insensitive detonator apparatus for initiating large failure diameter explosives

DOEpatents

Perry, III, William Leroy

2015-07-28

A munition according to a preferred embodiment can include a detonator system having a detonator that is selectively coupled to a microwave source that functions to selectively prime, activate, initiate, and/or sensitize an insensitive explosive material for detonation. The preferred detonator can include an explosive cavity having a barrier within which an insensitive explosive material is disposed and a waveguide coupled to the explosive cavity. The preferred system can further include a microwave source coupled to the waveguide such that microwaves enter the explosive cavity and impinge on the insensitive explosive material to sensitize the explosive material for detonation. In use the preferred embodiments permit the deployment and use of munitions that are maintained in an insensitive state until the actual time of use, thereby substantially preventing unauthorized or unintended detonation thereof.

Light insensitive silver(I) cyanoximates as antimicrobial agents for indwelling medical devices.

PubMed

Gerasimchuk, Nikolay; Gamian, Andrzej; Glover, Garrett; Szponar, Bogumila

2010-11-01

Ten silver(I) cyanoximates of AgL composition (L = NC-C(NO)-R, where R is electron withdrawing groups: -CN, -C(O)NR(2), -C(O)R' (alkyl), -C(O)OEt, 2-heteroaryl fragments such as 2-pyridyl, 2-benzimidazolyl, 2-benzoxazolyl, 2-benzthiazolyl) were synthesized and characterized using spectroscopic methods and X-ray analysis. Crystal structures of four complexes were determined and revealed the formation of two-dimensional (2D) coordination polymers of different complexity in which anions exhibit bridging or combined chelate and bridging binding modes. In these compounds, anions are in the nitroso form. All studied AgL complexes are sparingly soluble in water and are thermally stable to 150 °C. Synthesized compounds demonstrated remarkable insensitivity toward visible light and UV-radiation, which was explained based on their polymeric structures with multiple covalent bonds between bridging cyanoxime ligands and Ag(I) centers. All 10 silver(I) cyanoximates were tested in vitro on the subject of their antimicrobial activity against both Gram-positive and Gram-negative microorganisms such as Escherichia coli, Klebsiella pneumoniae, Proteus sp., Pseudomonas aeruginosa, Enterococcus hirae, Streptococcus mutans, Staphylococcus aureus, and Mycobacterium fortuitum as well as against Candida albicans in solutions, and in the solid state as pressed pellets and dried filter paper disks presoaked with solutions of AgL in DMF. Results showed pronounced antimicrobial activity for all investigated complexes. A combination of five factors: (1) light insensitivity, (2) poor water solubility, (3) high thermal stability, (4) lack of toxicity of organic ligands, and (5) in vitro antimicrobial activity allows development of silver(I) cyanoximates for medical applications. These include antimicrobial additives to acrylate glue, cured by UV-radiation, used in introduction of prosthetic joints and dental implants, and prevention of biofilm formation on several types of indwelling medical devices.

Apolar Distal Pocket Mutants of Yeast Cytochrome c Peroxidase: Hydrogen Peroxide Reactivity and Cyanide Binding of the TriAla, TriVal, and TriLeu Variants

PubMed Central

Bidwai, Anil K.; Meyen, Cassandra; Kilheeney, Heather; Wroblewski, Damian; Vitello, Lidia B.; Erman, James E.

2012-01-01

Three yeast cytochrome c peroxidase (CcP) variants with apolar distal heme pockets have been constructed. The CcP variants have Arg48, Trp51, and His52 mutated to either all alanines, CcP(triAla), all valines, CcP(triVal), or all leucines, CcP(triLeu). The triple mutants have detectable enzymatic activity at pH 6 but the activity is less than 0.02% that of wild-type CcP. The activity loss is primarily due to the decreased rate of reaction between the triple mutants and H2O2 compared to wild-type CcP. Spectroscopic properties and cyanide binding characteristics of the triple mutants have been investigated over the pH stability region of CcP, pH 4 to 8. The absorption spectra indicate that the CcP triple mutants have hemes that are predominantly five-coordinate, high-spin at pH 5 and six-coordinate, low-spin at pH 8. Cyanide binding to the triple mutants is biphasic indicating that the triple mutants have two slowly-exchanging conformational states with different cyanide affinities. The binding affinity for cyanide is reduced at least two orders of magnitude in the triple mutants compared to wild-type CcP and the rate of cyanide binding is reduced by four to five orders of magnitude. Correlation of the reaction rates of CcP and 12 distal pocket mutants with H2O2 and HCN suggests that both reactions require ionization of the reactants within the distal heme pocket allowing the anion to bind the heme iron. Distal pocket features that promote substrate ionization (basic residues involved in base-catalyzed substrate ionization or polar residues that can stabilize substrate anions) increase the overall rate of reaction with H2O2 and HCN while features that inhibit substrate ionization slow the reactions. PMID:23022490

Probing spin helical surface states in topological HgTe nanowires

NASA Astrophysics Data System (ADS)

Ziegler, J.; Kozlovsky, R.; Gorini, C.; Liu, M.-H.; Weishäupl, S.; Maier, H.; Fischer, R.; Kozlov, D. A.; Kvon, Z. D.; Mikhailov, N.; Dvoretsky, S. A.; Richter, K.; Weiss, D.

2018-01-01

Nanowires with helical surface states represent key prerequisites for observing and exploiting phase-coherent topological conductance phenomena, such as spin-momentum locked quantum transport or topological superconductivity. We demonstrate in a joint experimental and theoretical study that gated nanowires fabricated from high-mobility strained HgTe, known as a bulk topological insulator, indeed preserve the topological nature of the surface states, that moreover extend phase-coherently across the entire wire geometry. The phase-coherence lengths are enhanced up to 5 μ m when tuning the wires into the bulk gap, so as to single out topological transport. The nanowires exhibit distinct conductance oscillations, both as a function of the flux due to an axial magnetic field and of a gate voltage. The observed h /e -periodic Aharonov-Bohm-type modulations indicate surface-mediated quasiballistic transport. Furthermore, an in-depth analysis of the scaling of the observed gate-dependent conductance oscillations reveals the topological nature of these surface states. To this end we combined numerical tight-binding calculations of the quantum magnetoconductance with simulations of the electrostatics, accounting for the gate-induced inhomogeneous charge carrier densities around the wires. We find that helical transport prevails even for strongly inhomogeneous gating and is governed by flux-sensitive high-angular momentum surface states that extend around the entire wire circumference.

Electronic structure and exchange interactions in diluted semimagnetic semiconductors (Zn,Co)Se and (Zn,Mn)Se

NASA Astrophysics Data System (ADS)

Mašek, J.

1991-05-01

A comparative study of the electronic structure of (Zn,Co)Se and (Zn,Mn)Se is done by using a tight-binding version of the coherent potential approximation. The densities of states, relevant for a photoemission experiment, are calculated for a magnetically disordered phase. The exchange constant Jpd is obtained from the splitting of the valence band top in the ferromagnetic phase of the mixed crystal; Jdd is estimated from the energy of a spin reversal. We explain the large exchange constant in the Co-based systems as a result of efficient hybridization of the d-states with the valence band.

Entangled spins and ghost-spins

NASA Astrophysics Data System (ADS)

Jatkar, Dileep P.; Narayan, K.

2017-09-01

We study patterns of quantum entanglement in systems of spins and ghost-spins regarding them as simple quantum mechanical toy models for theories containing negative norm states. We define a single ghost-spin as in [20] as a 2-state spin variable with an indefinite inner product in the state space. We find that whenever the spin sector is disentangled from the ghost-spin sector (both of which could be entangled within themselves), the reduced density matrix obtained by tracing over all the ghost-spins gives rise to positive entanglement entropy for positive norm states, while negative norm states have an entanglement entropy with a negative real part and a constant imaginary part. However when the spins are entangled with the ghost-spins, there are new entanglement patterns in general. For systems where the number of ghost-spins is even, it is possible to find subsectors of the Hilbert space where positive norm states always lead to positive entanglement entropy after tracing over the ghost-spins. With an odd number of ghost-spins however, we find that there always exist positive norm states with negative real part for entanglement entropy after tracing over the ghost-spins.

The effects of Rashba spin-orbit coupling on spin-polarized transport in hexagonal graphene nano-rings and flakes

NASA Astrophysics Data System (ADS)

Laghaei, M.; Heidari Semiromi, E.

2018-03-01

Quantum transport properties and spin polarization in hexagonal graphene nanostructures with zigzag edges and different sizes were investigated in the presence of Rashba spin-orbit interaction (RSOI). The nanostructure was considered as a channel to which two semi-infinite armchair graphene nanoribbons were coupled as input and output leads. Spin transmission and spin polarization in x, y, and z directions were calculated through applying Landauer-Buttiker formalism with tight binding model and the Green's function to the system. In these quantum structures it is shown that changing the size of system, induce and control the spin polarized currents. In short, these graphene systems are typical candidates for electrical spintronic devices as spin filtering.

Spin-labeled derivatives of cardiotonic steroids as tools for characterization of the extracellular entrance to the binding site on Na+ ,K+ -ATPase.

PubMed

Guo, Jin-Hua; Jiang, Ren-Wang; Andersen, Jacob Lauwring; Esmann, Mikael; Fedosova, Natalya U

2018-04-24

The information obtained from crystallized complexes of the Na + ,K + -ATPase with cardiotonic steroids (CTS) is not sufficient to explain differences in the inhibitory properties of CTS such as stereoselectivity of CTS binding or effect of glycosylation on the preference to enzyme isoforms. The uncertainty is related to the spatial organization of the hydrophilic cavity at the entrance of the CTS-binding site. Therefore, there is a need to supplement the crystallographic description with data obtained in aqueous solution, where molecules have significant degree of flexibility. This work addresses the applicability of the electron paramagnetic resonance (EPR) method for the purpose. We have designed and synthesized spin-labeled compounds based on the cinobufagin steroid core. The length of the spacer arms between the steroid core and the nitroxide group determines the position of the reporting group (N-O) confined to the binding site. High affinity to Na + ,K + -ATPase is inferred from their ability to inhibit enzymatic activity. The differences between the EPR spectra in the absence and presence of high ouabain concentrations identify the signature peaks originating from the fraction of the spin labels bound within the ouabain site. The degree of perturbations of the EPR spectra depends on the length of the spacer arm. Docking of the compounds into the CTS site suggests which elements of the protein structure might be responsible for interference with the spin label (e.g., steric clashes or immobilization). Thus, the method is suitable for gathering information on the cavity leading to the CTS-binding site in Na + ,K + -ATPase in all conformations with high affinity to CTS. © 2018 Federation of European Biochemical Societies.

How well can we measure supermassive black hole spin?

NASA Astrophysics Data System (ADS)

Bonson, K.; Gallo, L. C.

2016-05-01

Being one of only two fundamental properties black holes possess, the spin of supermassive black holes (SMBHs) is of great interest for understanding accretion processes and galaxy evolution. However, in these early days of spin measurements, consistency and reproducibility of spin constraints have been a challenge. Here, we focus on X-ray spectral modelling of active galactic nuclei (AGN), examining how well we can truly return known reflection parameters such as spin under standard conditions. We have created and fit over 4000 simulated Seyfert 1 spectra each with 375±1k counts. We assess the fits with reflection fraction of R = 1 as well as reflection-dominated AGN with R = 5. We also examine the consequence of permitting fits to search for retrograde spin. In general, we discover that most parameters are overestimated when spectroscopy is restricted to the 2.5-10.0 keV regime and that models are insensitive to inner emissivity index and ionization. When the bandpass is extended out to 70 keV, parameters are more accurately estimated. Repeating the process for R = 5 reduces our ability to measure photon index (˜3 to 8 per cent error and overestimated), but increases precision in all other parameters - most notably ionization, which becomes better constrained (±45 erg cm s^{-1}) for low-ionization parameters (ξ < 200 erg cm s^{-1}). In all cases, we find the spin parameter is only well measured for the most rapidly rotating SMBHs (I.e. a > 0.8 to about ±0.10) and that inner emissivity index is never well constrained. Allowing our model to search for retrograde spin did not improve the results.

Robust constraints and novel gamma-ray signatures of dark matter that interacts strongly with nucleons

NASA Astrophysics Data System (ADS)

Hooper, Dan; McDermott, Samuel D.

2018-06-01

Due to shielding, direct detection experiments are in some cases insensitive to dark matter candidates with very large scattering cross sections with nucleons. In this paper, we revisit this class of models and derive a simple analytic criterion for conservative but robust direct detection limits. While large spin-independent cross sections seem to be ruled out, we identify potentially viable parameter space for dark matter with a spin-dependent cross section with nucleons in the range of 10-27 cm2≲σDM -p≲10-24 cm2 . With these parameters, cosmic-ray scattering with dark matter in the extended halo of the Milky Way could generate a novel and distinctive gamma-ray signal at high galactic latitudes. Such a signal could be observable by Fermi or future space-based gamma-ray telescopes.

Materials, Devices and Spin Transfer Torque in Antiferromagnetic Spintronics: A Concise Review

NASA Astrophysics Data System (ADS)

Coileáin, Cormac Ó.; Wu, Han Chun

From historical obscurity, antiferromagnets are recently enjoying revived interest, as antiferromagnetic (AFM) materials may allow the continued reduction in size of spintronic devices. They have the benefit of being insensitive to parasitic external magnetic fields, while displaying high read/write speeds, and thus poised to become an integral part of the next generation of logical devices and memory. They are currently employed to preserve the magnetoresistive qualities of some ferromagnetic based giant or tunnel magnetoresistance systems. However, the question remains how the magnetic states of an antiferromagnet can be efficiently manipulated and detected. Here, we reflect on AFM materials for their use in spintronics, in particular, newly recognized antiferromagnet Mn2Au with its in-plane anisotropy and tetragonal structure and high Néel temperature. These attributes make it one of the most promising candidates for AFM spintronics thus far with the possibility of architectures freed from the need for ferromagnetic (FM) elements. Here, we discuss its potential for use in ferromagnet-free spintronic devices.

Triad's new market strategy: a threat to community hospitals.

PubMed

Horning, Beth

2004-01-01

Faced with unprecedented financial pressures, many nonprofit hospitals today contemplate hooking up with large corporations and converting to for-profit status. In the deals that result, the talk is largely about stock value and the interests of investors. The larger public-interest question of how the conversion will affect the health of community members often receives short shift. Most recently, Triad, an HCA spin-off, has emerged as a major player in the market for faltering nonprofits, zeroing in on institutions all the way from Alaska to North Carolina, and this has advocates worried, because the company can be singularly insensitive to community health care needs. But Triad is also remarkably adept at winning public favor. In this States of Health, we'll look at the broader public policy questions raised by such corporate health ventures, questions that point to the need for stronger oversight and regulatory mechanisms to assure that the public interest is protected in our increasingly market-driven health system.

Spin-Induced Polarizations and Nonreciprocal Directional Dichroism of the Room-Temperature Multiferroic BiFeO 3

DOE PAGES

Fishman, Randy Scott; Lee, Jun Hee; Bordacs, Sandor; ...

2015-09-14

A microscopic model for the room-temperature multiferroic BiFeO 3 that includes two Dzyaloshinskii-Moriya interactions and single-ion anisotropy along the ferroelectric polarization predicts both the zero-field spectroscopic modes as well as their splitting and evolution in a magnetic field. Due to simultaneously broken time-reversal and spatial-inversion symmetries, the absorption of light changes as the magnetic field or the direction of light propagation is reversed. We discuss three physical mechanisms that may contribute to this absorption asymmetry known as directional dichroism: the spin current, magnetostriction, and single-ion anisotropy. We conclude that the directional dichroism in BiFeO 3 is dominated by the spin-currentmore » polarization and is insensitive to the magnetostriction and easy-axis anisotropy. With three independent spin-current parameters, our model accurately describes the directional dichroism observed for magnetic field along [1, -1, 0]. Since some modes are almost transparent to light traveling in one direction but opaque for light traveling in the opposite direction, BiFeO 3 can be used as a room-temperature optical diode at certain frequencies in the GHz to THz range. This work demonstrates that an analysis of the directional dichroism spectra based on an effective spin model supplemented by first-principles calculations can produce a quantitative microscopic theory of the magnetoelectric couplings in multiferroic materials.« less

High-Fidelity Single-Shot Readout for a Spin Qubit via an Enhanced Latching Mechanism

NASA Astrophysics Data System (ADS)

Harvey-Collard, Patrick; D'Anjou, Benjamin; Rudolph, Martin; Jacobson, N. Tobias; Dominguez, Jason; Ten Eyck, Gregory A.; Wendt, Joel R.; Pluym, Tammy; Lilly, Michael P.; Coish, William A.; Pioro-Ladrière, Michel; Carroll, Malcolm S.

2018-04-01

The readout of semiconductor spin qubits based on spin blockade is fast but suffers from a small charge signal. Previous work suggested large benefits from additional charge mapping processes; however, uncertainties remain about the underlying mechanisms and achievable fidelity. In this work, we study the single-shot fidelity and limiting mechanisms for two variations of an enhanced latching readout. We achieve average single-shot readout fidelities greater than 99.3% and 99.86% for the conventional and enhanced readout, respectively, the latter being the highest to date for spin blockade. The signal amplitude is enhanced to a full one-electron signal while preserving the readout speed. Furthermore, layout constraints are relaxed because the charge sensor signal is no longer dependent on being aligned with the conventional (2,0)-(1,1) charge dipole. Silicon donor-quantum-dot qubits are used for this study, for which the dipole insensitivity substantially relaxes donor placement requirements. One of the readout variations also benefits from a parametric lifetime enhancement by replacing the spin-relaxation process with a charge-metastable one. This provides opportunities to further increase the fidelity. The relaxation mechanisms in the different regimes are investigated. This work demonstrates a readout that is fast, has a one-electron signal, and results in higher fidelity. It further predicts that going beyond 99.9% fidelity in a few microseconds of measurement time is within reach.

Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere.

PubMed

Kampa, Mario; Lubitz, Wolfgang; van Gastel, Maurice; Neese, Frank

2012-12-01

[NiFe] hydrogenases catalyze the reversible formation of H(2). The [NiFe] heterobimetallic active site is rich in redox states. Here, we investigate the key catalytic state Ni-C of Desulfovibrio vulgaris Miyazaki F hydrogenase using a cluster model that includes the truncated amino acids of the entire second coordination sphere of the enzyme. The optimized geometries, computed g tensors, hyperfine coupling constants, and IR stretching frequencies all agree well with experimental values. For the hydride in the bridging position, only a single minimum on the potential energy surface is found, indicating that the hydride bridges and binds to both nickel and iron. The influence of the second coordination sphere on the electronic structure is investigated by comparing results from the large cluster models with truncated models. The largest interactions of the second coordination sphere with the active site concern the hydrogen bonds with the cyanide ligands, which modulate the bond between iron and these ligands. Secondly, the electronic structure of the active site is found to be sensitive to the protonation state of His88. This residue forms a hydrogen bond with the spin-carrying sulfur atom of Cys549, which in turn tunes the spin density at the nickel and coordinating sulfur atoms. In addition, the unequal distribution of spin density over the equatorial cysteine residues results from different orientations of the cysteine side chains, which are kept in their particular orientation by the secondary structure of the protein.

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

Chikara, Shalinee; Haskel, Daniel; Sim, Jae-Hoon

In a combined experimental and theoretical study, we investigate the properties of Sr2Ir1-xRhxO4. From the branching ratios of the L-edge isotropic X-ray absorption spectra, we determine that the spin-orbit coupling is remarkably independent of x for both iridium and rhodium sites. DFT+U calculations show that the doping is close to isoelectronic and introduces impurity bands of predominantly rhodium character close to the lower Hubbard band. Overlap of these two bands leads to metallic behavior. Since the low-energy states for x < 0.5 have predominantly jeff = 1/2 character, we suggest that the electronic properties of this material can be describedmore » by an inhomogeneous Hubbard model, where the on-site energies change due to local variations in the spin-orbit interaction strength combined with additional changes in binding energy.« less

Theory of metal-insulator transition in the family of perovskite iridium oxides

NASA Astrophysics Data System (ADS)

Carter, Jean-Michel; Shankar V., Vijay; Kee, Hae-Young

2013-07-01

Perovskite iridium oxides Srn+1IrnO3n+1 exhibit fascinating phenomena due to the combined effects of spin-orbit coupling (SOC) and electronic interactions. It was suggested that electronic correlation amplified via the strong SOC leads to a spin-orbit Mott insulator for n=1 and 2, while three-dimensional (3D) SrIrO3 remains metallic because of the large bandwidth from the 3D structure. However, this bandwidth-controlled metal-insulator transition (MIT) is only valid when SOC is large enough to split Jeff=1/2 and 3/2 bands, while the mixing of 1/2 and 3/2 bands is conspicuous among the occupied bands. Here, we investigate the MIT as a function of n using weak-coupling theory. In this approach, the magnetic instability is determined by the states near the Fermi level rather than the entire band structure. Starting from t2g tight-binding models for n=1, 2, and ∞, the states near the Fermi level are found to be predominantly Jeff=1/2 allowing an effective single-band model. Supplementing this effective Jeff=1/2 model with Hubbard-type interactions, transitions from a metal to magnetically ordered states are obtained. Strong-coupling spin models are derived to compare the magnetic ordering patterns obtained in the weak- and strong-coupling limits. We find that they are identical, indicating that these iridates are likely in an intermediate-coupling regime.

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

Mezei, Márk

A global quench is an interesting setting where we can study thermalization of subsystems in a pure state. We investigate entanglement entropy (EE) growth in global quenches in holographic field theories and relate some of its aspects to quantities characterizing chaos. More specifically we obtain four key results: 1. We prove holographic bounds on the entanglement velocity vE and the butterfly effect speed vB that arises in the study of chaos. 2. We obtain the EE as a function of time for large spherical entangling surfaces analytically. We show that the EE is insensitive to the details of the initialmore » state or quench protocol. 3. In a thermofield double state we determine analytically the two-sided mutual information between two large concentric spheres separated in time. 4. We derive a bound on the rate of growth of EE for arbitrary shapes, and develop an expansion for EE at early times. In a companion paper, these results are put in the broader context of EE growth in chaotic systems: we relate EE growth to the chaotic spreading of operators, derive bounds on EE at a given time, and compare the holographic results to spin chain numerics and toy models. In this paper, we perform holographic calculations that provide the basis of arguments presented in that paper.« less

On entanglement spreading from holography

DOE PAGES

Mezei, Márk

2017-05-11

A global quench is an interesting setting where we can study thermalization of subsystems in a pure state. We investigate entanglement entropy (EE) growth in global quenches in holographic field theories and relate some of its aspects to quantities characterizing chaos. More specifically we obtain four key results: 1. We prove holographic bounds on the entanglement velocity vE and the butterfly effect speed vB that arises in the study of chaos. 2. We obtain the EE as a function of time for large spherical entangling surfaces analytically. We show that the EE is insensitive to the details of the initialmore » state or quench protocol. 3. In a thermofield double state we determine analytically the two-sided mutual information between two large concentric spheres separated in time. 4. We derive a bound on the rate of growth of EE for arbitrary shapes, and develop an expansion for EE at early times. In a companion paper, these results are put in the broader context of EE growth in chaotic systems: we relate EE growth to the chaotic spreading of operators, derive bounds on EE at a given time, and compare the holographic results to spin chain numerics and toy models. In this paper, we perform holographic calculations that provide the basis of arguments presented in that paper.« less

Munitions having an insensitive detonator system for initiating large failure diameter explosives

DOEpatents

Perry, III, William Leroy

2015-08-04

A munition according to a preferred embodiment can include a detonator system having a detonator that is selectively coupled to a microwave source that functions to selectively prime, activate, initiate, and/or sensitize an insensitive explosive material for detonation. The preferred detonator can include an explosive cavity having a barrier within which an insensitive explosive material is disposed and a waveguide coupled to the explosive cavity. The preferred system can further include a microwave source coupled to the waveguide such that microwaves enter the explosive cavity and impinge on the insensitive explosive material to sensitize the explosive material for detonation. In use the preferred embodiments permit the deployment and use of munitions that are maintained in an insensitive state until the actual time of use, thereby substantially preventing unauthorized or unintended detonation thereof.

NMR of insensitive nuclei enhanced by dynamic nuclear polarization.

PubMed

Miéville, Pascal; Jannin, Sami; Helm, Lothar; Bodenhausen, Geoffrey

2011-01-01

Despite the powerful spectroscopic information it provides, Nuclear Magnetic Resonance (NMR) spectroscopy suffers from a lack of sensitivity, especially when dealing with nuclei other than protons. Even though NMR can be applied in a straightforward manner when dealing with abundant protons of organic molecules, it is very challenging to address biomolecules in low concentration and/or many other nuclei of the periodic table that do not provide as intense signals as protons. Dynamic Nuclear Polarization (DNP) is an important technique that provides a way to dramatically increase signal intensities in NMR. It consists in transferring the very high electron spin polarization of paramagnetic centers (usually at low temperature) to the surrounding nuclear spins with appropriate microwave irradiation. DNP can lead to an enhancement of the nuclear spin polarization by up to four orders of magnitude. We present in this article some basic concepts of DNP, describe the DNP apparatus at EPFL, and illustrate the interest of the technique for chemical applications by reporting recent measurements of the kinetics of complexation of 89Y by the DOTAM ligand.

Glue Spin and Helicity in the Proton from Lattice QCD.

PubMed

Yang, Yi-Bo; Sufian, Raza Sabbir; Alexandru, Andrei; Draper, Terrence; Glatzmaier, Michael J; Liu, Keh-Fei; Zhao, Yong

2017-03-10

We report the first lattice QCD calculation of the glue spin in the nucleon. The lattice calculation is carried out with valence overlap fermions on 2+1 flavor domain-wall fermion gauge configurations on four lattice spacings and four volumes including an ensemble with physical values for the quark masses. The glue spin S_{G} in the Coulomb gauge in the modified minimal subtraction (MS[over ¯]) scheme is obtained with one-loop perturbative matching. We find the results fairly insensitive to lattice spacing and quark masses. We also find that the proton momentum dependence of S_{G} in the range 0≤|p[over →]|<1.5  GeV is very mild, and we determine it in the large-momentum limit to be S_{G}=0.251(47)(16) at the physical pion mass in the MS[over ¯] scheme at μ^{2}=10  GeV^{2}. If the matching procedure in large-momentum effective theory is neglected, S_{G} is equal to the glue helicity measured in high-energy scattering experiments.

High-field magnetoconductance in Anderson insulators

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

Vaknin, A.; Frydman, A.; Ovadyahu, Z.

1996-11-01

We report on high-field magnetoconductance measurements made on indium-oxide films as a function of temperature and static disorder. Special emphasis is given to the strong-localization regime where the magnetoconductance reveals a negative contribution associated with a spin-alignment mechanism in addition to the positive contribution associated with orbital, quantum-coherence effects. While the overall features of the theoretically expected effects are observed in our experiments, they depart in certain ways from the detailed predictions. We discuss the merits and shortcomings of current models to describe them, in particular, as they apply to the regime where the localized wave functions become larger thanmore » the Bohr radius. The main results of this paper are both quantum interference and spin effects contribute to the magnetoconductance throughout the entire range studied. In the limit of very strong disorder, the quantum interference effects are faithfully described by the Nguyen {ital et} {ital al}. model. The spin effects, on the other hand, show only qualitative agreement with current models which are unable to account for the saturation field being insensitive to changes in disorder. {copyright} {ital 1996 The American Physical Society.}« less

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

Allen, I.S.; Gaa, S.T.; Rogers, T.B.

The muscarinic cholinergic agonist, carbachol, and pertussis toxin were used to examine the functional status of the guanine nucleotide-binding protein that inhibits adenylate cyclase (G{sub i}) in cultured neonatal rat heart myocytes. The isoproterenol stimulation of adenylate cyclase activity in myocyte membranes and adenosine 3{prime},5{prime}-cyclic monophosphate (cAMP) accumulation in intact cells (4 days in culture) were insensitive to carbachol. However, in cells cultured for 11 days, carbachol inhibited isoproterenol-stimulated cAMP accumulation by 30%. Angiotensin II (ANG II) was also found to inhibit isoproterenol-stimulated cAMP accumulation in day 11 cells in a dose-dependent manner. Pertussis toxin treatment reversed the inhibitory effectsmore » of both ANG II and carbachol, suggesting a role for G{sub i} in the process. Carbachol binding to membranes from day 4 cells was relatively insensitive to guanine nucleotides when compared with binding to membranes from day 11 or adult cells. Furthermore, pertussis toxin-mediated {sup 32}P incorporation into a 39- to 41-kDa substrate in day 11 membranes was increased 3.2-fold over that measured in day 4 membranes. These findings support the view that, although G{sub i} is expressed, it is nonfunctional in 4-day-old cultured neonatal rat heart myocytes and acquisition of functional G{sub i} is dependent on culture conditions. Furthermore, the ANG II receptor can couple to G{sub i} in heart.« less

Tetraquark operators in lattice QCD and exotic flavour states in the charm sector

DOE PAGES

Cheung, Gavin K. C.; Thomas, Christopher E.; Dudek, Jozef J.; ...

2017-11-08

We present a general class of operators resembling compact tetraquarks which have a range of colour-flavour-spin structures, transform irreducibly under the symmetries of the lattice and respect other relevant symmetries. These constructions are demonstrated in lattice QCD calculations with light quarks corresponding to m π = 391 MeV. Using the distillation framework, correlation functions involving large bases of meson-meson and tetraquark operators are computed in the isospin-1 hidden-charm and doubly-charmed sectors, and finite-volume spectra are extracted with the variational method. We find the spectra are insensitive to the addition of tetraquark operators to the bases of meson-meson operators. For themore » first time, through using diverse bases of meson-meson operators, the multiple energy levels associated with meson-meson levels which would be degenerate in the non-interacting limit are extracted reliably. The number of energy levels in each spectrum is found to be equal to the number of expected non-interacting meson-meson levels in the energy region considered and the majority of energies lie close to the non-interacting levels. Furthermore, there is no strong indication for any bound state or narrow resonance in the channels we study.« less

Tetraquark operators in lattice QCD and exotic flavour states in the charm sector

NASA Astrophysics Data System (ADS)

Cheung, Gavin K. C.; Thomas, Christopher E.; Dudek, Jozef J.; Edwards, Robert G.

2017-11-01

We present a general class of operators resembling compact tetraquarks which have a range of colour-flavour-spin structures, transform irreducibly under the symmetries of the lattice and respect other relevant symmetries. These constructions are demonstrated in lattice QCD calculations with light quarks corresponding to m π = 391 MeV. Using the distillation framework, correlation functions involving large bases of meson-meson and tetraquark operators are computed in the isospin-1 hidden-charm and doubly-charmed sectors, and finite-volume spectra are extracted with the variational method. We find the spectra are insensitive to the addition of tetraquark operators to the bases of meson-meson operators. For the first time, through using diverse bases of meson-meson operators, the multiple energy levels associated with meson-meson levels which would be degenerate in the non-interacting limit are extracted reliably. The number of energy levels in each spectrum is found to be equal to the number of expected non-interacting meson-meson levels in the energy region considered and the majority of energies lie close to the non-interacting levels. Therefore, there is no strong indication for any bound state or narrow resonance in the channels we study.

Tuning Singlet Fission in π-Bridge-π Chromophores

DOE PAGES

Kumarasamy, Elango; Sanders, Samuel N.; Tayebjee, Murad J. Y.; ...

2017-08-11

For this study, we have designed a series of pentacene dimers separated by homoconjugated or nonconjugated bridges that exhibit fast and efficient intramolecular singlet exciton fission (iSF). These materials are distinctive among reported iSF compounds because they exist in the unexplored regime of close spatial proximity but weak electronic coupling between the singlet exciton and triplet pair states. Using transient absorption spectroscopy to investigate photophysics in these molecules, we find that homoconjugated dimers display desirable excited-state dynamics, with significantly reduced recombination rates as compared to conjugated dimers with similar singlet fission rates. In addition, unlike conjugated dimers, the time constantsmore » for singlet fission are relatively insensitive to the interplanar angle between chromophores, since rotation about σ bonds negligibly affects the orbital overlap within the π-bonding network. In the nonconjugated dimer, where the iSF occurs with a time constant >10 ns, comparable to the fluorescence lifetime, we used electron spin resonance spectroscopy to unequivocally establish the formation of triplet–triplet multiexcitons and uncoupled triplet excitons through singlet fission. Together, these studies enable us to articulate the role of the conjugation motif in iSF.« less

Effects of strong interactions in a half-metallic magnet: A determinant quantum Monte Carlo study

DOE PAGES

Jiang, M.; Pickett, W. E.; Scalettar, R. T.

2013-04-03

Understanding the effects of electron-electron interactions in half-metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance for their potential applications. Here we use determinant quantum Monte Carlo to study the impacts of an on-site Hubbard interaction U, finite temperature, and an external (Zeeman) magnetic field on a bilayer tight-binding model which is a half-metal in the absence of interactions, by calculating the spectral density, conductivity, spin polarization of carriers, and local magnetic properties. We quantify the effect of U on the degree of thermalmore » depolarization, and follow relative band shifts and monitor when significant gap states appear, each of which can degrade the HM character. For this model, Zeeman coupling induces, at fixed particle number, two successive transitions: compensated half-metal with spin-down band gap → metallic ferromagnet → saturated ferromagnetic insulator. However, over much of the more relevant parameter regime, the half-metallic properties are rather robust to U.« less

Positive allosteric modulators as an approach to nicotinic acetylcholine receptor- targeted therapeutics: advantages and limitations

PubMed Central

Williams, Dustin K.; Wang, Jingyi; Papke, Roger L.

2011-01-01

Neuronal nicotinic acetylcholine receptors (nAChR), recognized targets for drug development in cognitive and neuro-degenerative disorders, are allosteric proteins with dynamic interconversions between multiple functional states. Activation of the nAChR ion channel is primarily controlled by the binding of ligands (agonists, partial agonists, competitive antagonists) at conventional agonist binding sites, but is also regulated in either negative or positive ways by the binding of ligands to other modulatory sites. In this review, we discuss models for the activation and desensitization of nAChR, and the discovery of multiple types of ligands that influence those processes in both heteromeric nAChR, such as the high affinity nicotine receptors of the brain, and homomeric α7-type receptors. In recent years, α7 nAChRs have been identified as a potential target for therapeutic indications leading to the development of α7-selective agonists and partial agonists. However, unique properties of α7 nAChR, including low probability of channel opening and rapid desensitization, may limit the therapeutic usefulness of ligands binding exclusively to conventional agonist binding sites. New enthusiasm for the therapeutic targeting of α7 has come from the identification of α7-selective positive allosteric modulators (PAMs) that work effectively on the intrinsic factors that limit α7 ion channel activation. While these new drugs appear promising for therapeutic development, we also consider potential caveats and possible limitations for their use, including PAM-insensitive forms of desensitization and cytotoxicity issues. PMID:21575610

Positive allosteric modulators as an approach to nicotinic acetylcholine receptor-targeted therapeutics: advantages and limitations.

PubMed

Williams, Dustin K; Wang, Jingyi; Papke, Roger L

2011-10-15

Neuronal nicotinic acetylcholine receptors (nAChR), recognized targets for drug development in cognitive and neuro-degenerative disorders, are allosteric proteins with dynamic interconversions between multiple functional states. Activation of the nAChR ion channel is primarily controlled by the binding of ligands (agonists, partial agonists, competitive antagonists) at conventional agonist binding sites, but is also regulated in either negative or positive ways by the binding of ligands to other modulatory sites. In this review, we discuss models for the activation and desensitization of nAChR, and the discovery of multiple types of ligands that influence those processes in both heteromeric nAChR, such as the high-affinity nicotine receptors of the brain, and homomeric α7-type receptors. In recent years, α7 nAChRs have been identified as a potential target for therapeutic indications leading to the development of α7-selective agonists and partial agonists. However, unique properties of α7 nAChR, including low probability of channel opening and rapid desensitization, may limit the therapeutic usefulness of ligands binding exclusively to conventional agonist binding sites. New enthusiasm for the therapeutic targeting of α7 has come from the identification of α7-selective positive allosteric modulators (PAMs) that work effectively on the intrinsic factors that limit α7 ion channel activation. While these new drugs appear promising for therapeutic development, we also consider potential caveats and possible limitations for their use, including PAM-insensitive forms of desensitization and cytotoxicity issues. Copyright © 2011 Elsevier Inc. All rights reserved.

Replacement of arginine 773 by cysteine or histidine in the human androgen receptor causes complete androgen insensitivity with different receptor phenotypes

PubMed Central

Prior, Lynn; Bordet, Sylvie; Trifiro, Mark A.; Mhatre, Anand; Kaufman, Morris; Pinsky, Leonard; Wrogeman, Klaus; Belsham, Denise D.; Pereira, Fred; Greenberg, Cheryl; Trapman, Jan; Brinkman, Albert O.; Chang, Chawnshang; Liao, Shutsung

1992-01-01

We have discovered two different point mutations in a single codon of the X-linked androgen-receptor (AR) gene in two pairs of unrelated families who have complete androgen insensitivity (resistance) associated with different AR phenotypes in their genital skin fibroblasts. One mutation is a C-to-T transition at a CpG sequence near the 5' terminus of exon 6; it changes the sense of codon 773 from arginine to cysteine, ablates specific androgen-binding activity at 37°C, and eliminates a unique KpnI site at the intron-exon boundary. The other mutation is a G-to-A transition that changes amino acid 773 to histidine and eliminates an SphI site. This mutant AR has a normal androgen-binding capacity at 37°C but has a reduced affinity for androgens and is thermolabile in their presence. Transient transfection of COS cells with cDNA expression vectors yielded little androgen-binding activity at 37°C from Arg773Cys and abundant activity with abnormal properties from Arg773His, thereby proving the pathogenicity of both sequence alterations. This conclusion coincides with the following facts about evolutionary preservation of the position homologous to Arg773 in the AR: it is occupied by Arg or lysine in the progesterone, glucocorticoid, and mineralocorticoid receptors, and it is within a 14-amino-acid region of their steroid-binding domains that share ∼85% amino acid identity. ImagesFigure 7Figure 2Figure 3Figure 5Figure 6Figure 8 PMID:1609793

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

PubMed

Roy, Soumendra K; Jian, Tian; Lopez, Gary V; Li, Wei-Li; Su, Jing; Bross, David H; Peterson, Kirk A; Wang, Lai-Sheng; Li, Jun

2016-02-28

The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO(-) is linear with an O-U-F structure and a (3)H4 spectral term derived from a U 7sσ(2)5fφ(1)5fδ(1) electron configuration, whereas the ground state of neutral UFO has a (4)H(7/2) spectral term with a U 7sσ(1)5fφ(1)5fδ(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-

NASA Astrophysics Data System (ADS)

Roy, Soumendra K.; Jian, Tian; Lopez, Gary V.; Li, Wei-Li; Su, Jing; Bross, David H.; Peterson, Kirk A.; Wang, Lai-Sheng; Li, Jun

2016-02-01

The observation of the gaseous UFO- anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO- is linear with an O-U-F structure and a 3H4 spectral term derived from a U 7sσ25fφ15fδ1 electron configuration, whereas the ground state of neutral UFO has a 4H7/2 spectral term with a U 7sσ15fφ15fδ1 electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

Partner-Mediated Polymorphism of an Intrinsically Disordered Protein.

PubMed

Bignon, Christophe; Troilo, Francesca; Gianni, Stefano; Longhi, Sonia

2017-11-29

Intrinsically disordered proteins (IDPs) recognize their partners through molecular recognition elements (MoREs). The MoRE of the C-terminal intrinsically disordered domain of the measles virus nucleoprotein (N TAIL ) is partly pre-configured as an α-helix in the free form and undergoes α-helical folding upon binding to the X domain (XD) of the viral phosphoprotein. Beyond XD, N TAIL also binds the major inducible heat shock protein 70 (hsp70). So far, no structural information is available for the N TAIL /hsp70 complex. Using mutational studies combined with a protein complementation assay based on green fluorescent protein reconstitution, we have investigated both N TAIL /XD and N TAIL /hsp70 interactions. Although the same N TAIL region binds the two partners, the binding mechanisms are different. Hsp70 binding is much more tolerant of MoRE substitutions than XD, and the majority of substitutions lead to an increased N TAIL /hsp70 interaction strength. Furthermore, while an increased and a decreased α-helicity of the MoRE lead to enhanced and reduced interaction strength with XD, respectively, the impact on hsp70 binding is negligible, suggesting that the MoRE does not adopt an α-helical conformation once bound to hsp70. Here, by showing that the α-helical conformation sampled by the free form of the MoRE does not systematically commit it to adopt an α-helical conformation in the bound form, we provide an example of partner-mediated polymorphism of an IDP and of the relative insensitiveness of the bound structure to the pre-recognition state. The present results therefore contribute to shed light on the molecular mechanisms by which IDPs recognize different partners. Copyright © 2017 Elsevier Ltd. All rights reserved.

Spin diffusion and torques in disordered antiferromagnets

NASA Astrophysics Data System (ADS)

Manchon, Aurelien

2017-03-01

We have developed a drift-diffusion equation of spin transport in collinear bipartite metallic antiferromagnets. Starting from a model tight-binding Hamiltonian, we obtain the quantum kinetic equation within Keldysh formalism and expand it to the lowest order in spatial gradient using Wigner expansion method. In the diffusive limit, these equations track the spatio-temporal evolution of the spin accumulations and spin currents on each sublattice of the antiferromagnet. We use these equations to address the nature of the spin transfer torque in (i) a spin-valve composed of a ferromagnet and an antiferromagnet, (ii) a metallic bilayer consisting of an antiferromagnet adjacent to a heavy metal possessing spin Hall effect, and in (iii) a single antiferromagnet possessing spin Hall effect. We show that the latter can experience a self-torque thanks to the non-vanishing spin Hall effect in the antiferromagnet.

Magnetic field dependence of electronic properties of MoS2 quantum dots with different edges

NASA Astrophysics Data System (ADS)

Chen, Qiao; Li, L. L.; Peeters, F. M.

2018-02-01

Using the tight-binding approach, we investigate the energy spectrum of square, triangular, and hexagonal MoS2 quantum dots (QDs) in the presence of a perpendicular magnetic field. Novel edge states emerge in MoS2 QDs, which are distributed over the whole edge which we call ring states. The ring states are robust in the presence of spin-orbit coupling (SOC). The corresponding energy levels of the ring states oscillate as a function of the perpendicular magnetic field which are related to Aharonov-Bohm oscillations. Oscillations in the magnetic field dependence of the energy levels and the peaks in the magneto-optical spectrum emerge (disappear) as the ring states are formed (collapsed). The period and the amplitude of the oscillation decrease with the size of the MoS2 QDs.

Spin-polarized surface resonances accompanying topological surface state formation

PubMed Central

Jozwiak, Chris; Sobota, Jonathan A.; Gotlieb, Kenneth; Kemper, Alexander F.; Rotundu, Costel R.; Birgeneau, Robert J.; Hussain, Zahid; Lee, Dung-Hai; Shen, Zhi-Xun; Lanzara, Alessandra

2016-01-01

Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface electronic structure of the topological insulator Bi2Se3. By performing simultaneous spin, time, and angle-resolved photoemission spectroscopy, we map the spin-polarized unoccupied electronic structure and identify a surface resonance which is distinct from the topological surface state, yet shares a similar spin-orbital texture with opposite orientation. Its momentum dependence and spin texture imply an intimate connection with the topological surface state. Calculations show these two distinct states can emerge from trivial Rashba-like states that change topology through the spin-orbit-induced band inversion. This work thus provides a compelling view of the coevolution of surface states through a topological phase transition, enabled by the unique capability of directly measuring the spin-polarized unoccupied band structure. PMID:27739428

Charged excitons in a dilute two-dimensional electron gas in a high magnetic field

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

Wojs, Arkadiusz; Institute of Physics, Wroclaw University of Technology, Wroclaw 50-370,; Quinn, John J.

2000-08-15

A theory of charged excitons X{sup -} in a dilute two-dimensional (2D) electron gas in a high-magnetic field is presented. In contrast to previous calculations, three bound X{sup -} states (one singlet and two triplets) are found in a narrow and symmetric GaAs quantum well. The singlet and a ''bright'' triplet are the two optically active states observed in experiments. The bright triplet has the binding energy of about 1 meV, smaller than the singlet and a ''dark'' triplet. The interaction of bound X{sup -}'s with a dilute 2D electron gas is investigated using exact diagonalization techniques. It is foundmore » that the short-range character of the e-X{sup -} interactions effectively isolates bound X{sup -} states from a dilute e-h plasma. This results in the insensitivity of the photoluminescence spectrum to the filling factor {nu}, and a rapid decrease of the oscillator strength of the dark triplet X{sup -} as a function of {nu}{sup -1}. (c) 2000 The American Physical Society.« less

Angular dependence of spin-orbit spin-transfer torques

NASA Astrophysics Data System (ADS)

Lee, Ki-Seung; Go, Dongwook; Manchon, Aurélien; Haney, Paul M.; Stiles, M. D.; Lee, Hyun-Woo; Lee, Kyung-Jin

2015-04-01

In ferromagnet/heavy-metal bilayers, an in-plane current gives rise to spin-orbit spin-transfer torque, which is usually decomposed into fieldlike and dampinglike torques. For two-dimensional free-electron and tight-binding models with Rashba spin-orbit coupling, the fieldlike torque acquires nontrivial dependence on the magnetization direction when the Rashba spin-orbit coupling becomes comparable to the exchange interaction. This nontrivial angular dependence of the fieldlike torque is related to the Fermi surface distortion, determined by the ratio of the Rashba spin-orbit coupling to the exchange interaction. On the other hand, the dampinglike torque acquires nontrivial angular dependence when the Rashba spin-orbit coupling is comparable to or stronger than the exchange interaction. It is related to the combined effects of the Fermi surface distortion and the Fermi sea contribution. The angular dependence is consistent with experimental observations and can be important to understand magnetization dynamics induced by spin-orbit spin-transfer torques.

Geometry of spin coherent states

NASA Astrophysics Data System (ADS)

Chryssomalakos, C.; Guzmán-González, E.; Serrano-Ensástiga, E.

2018-04-01

Spin states of maximal projection along some direction in space are called (spin) coherent, and are, in many respects, the ‘most classical’ available. For any spin s, the spin coherent states form a 2-sphere in the projective Hilbert space \

Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR

NASA Astrophysics Data System (ADS)

Simmons, Thomas J.; Mortimer, Jenny C.; Bernardinelli, Oigres D.; Pöppler, Ann-Christin; Brown, Steven P.; Deazevedo, Eduardo R.; Dupree, Ray; Dupree, Paul

2016-12-01

Exploitation of plant lignocellulosic biomass is hampered by our ignorance of the molecular basis for its properties such as strength and digestibility. Xylan, the most prevalent non-cellulosic polysaccharide, binds to cellulose microfibrils. The nature of this interaction remains unclear, despite its importance. Here we show that the majority of xylan, which forms a threefold helical screw in solution, flattens into a twofold helical screw ribbon to bind intimately to cellulose microfibrils in the cell wall. 13C solid-state magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy, supported by in silico predictions of chemical shifts, shows both two- and threefold screw xylan conformations are present in fresh Arabidopsis stems. The twofold screw xylan is spatially close to cellulose, and has similar rigidity to the cellulose microfibrils, but reverts to the threefold screw conformation in the cellulose-deficient irx3 mutant. The discovery that induced polysaccharide conformation underlies cell wall assembly provides new principles to understand biomass properties.

Folding of xylan onto cellulose fibrils in plant cell walls revealed by solid-state NMR.

PubMed

Simmons, Thomas J; Mortimer, Jenny C; Bernardinelli, Oigres D; Pöppler, Ann-Christin; Brown, Steven P; deAzevedo, Eduardo R; Dupree, Ray; Dupree, Paul

2016-12-21

Exploitation of plant lignocellulosic biomass is hampered by our ignorance of the molecular basis for its properties such as strength and digestibility. Xylan, the most prevalent non-cellulosic polysaccharide, binds to cellulose microfibrils. The nature of this interaction remains unclear, despite its importance. Here we show that the majority of xylan, which forms a threefold helical screw in solution, flattens into a twofold helical screw ribbon to bind intimately to cellulose microfibrils in the cell wall. 13 C solid-state magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy, supported by in silico predictions of chemical shifts, shows both two- and threefold screw xylan conformations are present in fresh Arabidopsis stems. The twofold screw xylan is spatially close to cellulose, and has similar rigidity to the cellulose microfibrils, but reverts to the threefold screw conformation in the cellulose-deficient irx3 mutant. The discovery that induced polysaccharide conformation underlies cell wall assembly provides new principles to understand biomass properties.

Non-adiabatic behavior in the homolytic and heterolytic bond dissociation of protonated hydrazine: A guided ion beam and theoretical investigation

NASA Astrophysics Data System (ADS)

McNary, Christopher P.; Armentrout, P. B.

2017-09-01

Threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer was performed on protonated hydrazine and its perdeuterated variant. The dominant dissociation pathways observed were endothermic homolytic and heterolytic cleavages of the N-N bond. The data were analyzed using a statistical model after accounting for internal and kinetic energy distributions, multiple collisions, and kinetic shifts to obtain 0 K bond dissociation energies. Comparison with literature thermochemistry demonstrates that both channels behave non-adiabatically. Heterolytic bond cleavage yields NH2+ + NH3 products, but the NH2+ fragment is in the spin-restricted excited 1A1 state and not in the spin-forbidden ground 3B1 state, whereas homolytic bond cleavage leads to dissociation to the NH3+ + NH2 product asymptote with NH2 in its excited 2A1 state rather than the energetically favored 2B1 state. The rationale for the non-adiabatic behavior observed in the homolytic bond cleavage is revealed by detailed theoretical calculations of the relevant potential energy surfaces and the relevant occupied valence molecular orbitals. These calculations suggest that the non-adiabatic behavior results from conservation of the σ and π character of the binding and lone pair electrons on the nitrogen atoms.

How the Mott and pseudogap states coalesce beneath the superconductor Dome

NASA Astrophysics Data System (ADS)

Cabo Montes de Oca, Alejandro; Cabo-Bizet, Alejandro; Martinez, Victor; Vielza, Yoandri; Collaboration Team Team

Former results of a Tight-Binding (TB) model of CuO planes in La2CuO4 are reviewed to underline their wider implications. It is noted that physical systems being appropriately described by the TB model can exhibit the main strongly correlated electron system (SCES) properties, when they are solved in the HF approximation, by also allowing crystal symmetry breaking effects and non-collinear spin orientations of the HF orbitals. In particular, it is argued how a simple 2D square lattice system of Coulomb interacting electrons can exhibit insulator gaps and pseudogap states, and quantum phase transitions as illustrated by the mentioned former works. These results allow to understand the nature of the observed quantum phase transition laying ``beneath'' the superconducting Dome. It corresponds to coalescence under hole doping increase, of an insulator ground state (with a highly degenerated spin order) with an excited pseudogap state, showing a lattice order symmetry breaking. The evolution of the band structure and Fermi surface with doping are determined. This abstract is associated to an invited talk of the March Meeting after being accepted. If it is not accepted as talk, we request to be considered as an oral presentation. The argue for it is in the invited talk application (Session Ctrl #:97854).

Diatomics-in-molecules description of the Rg-Hal2 rare gas-halogen van der Waals complexes with applications to He-Cl2

NASA Astrophysics Data System (ADS)

Grigorenko, B. L.; Nemukhin, A. V.; Buchachenko, A. A.; Stepanov, N. F.; Umanskii, S. Ya.

1997-03-01

The diatomics-in-molecules (DIM) technique is applied for a description of the low-lying states of the Rg-Hal2 van der Waals complexes correlating with the lowest states of constituent atoms Rg(1S)+Hal(2Pj)+Hal(2Pj). The important feature of this approach is the construction of polyatomic basis functions as products of the Hal2 diatomic eigenstates classified within the Hund "c" scheme and the atomic rare gas wave function. Necessary transformations to the other basis set representations are described, and finally all the matrix elements are expressed in terms of nonrelativistic adiabatic energies of Hal2 and Rg Hal fragments and spin-orbit splitting constant of the halogen atom. Our main concern is to test the DIM-based approximations of different levels taking the He-Cl2 system as an example. Namely, we have compared the results obtained within a hierarchy of approaches: (1) the simplest pairwise potential scheme as a far extreme of the DIM model, (2) the same as (1) but with the different components (Σ and Π) for He-Cl interaction, (3) the accurate DIM technique without spin-orbit terms, and (4) the highest level which takes into account all these contributions. The results have been compared to the other DIM like models as well. The shapes of two-dimensional potential surfaces for the ground (X) and excited (B) states of HeCl2, binding energies De with respect to He+Cl2, stretching and bending vibrational frequencies of the complex, binding energies D0, and spectral shifts for the B←X transition are discussed.

Rigorous decoupling between edge states in frustrated spin chains and ladders

NASA Astrophysics Data System (ADS)

Chepiga, Natalia; Mila, Frédéric

2018-05-01

We investigate the occurrence of exact zero modes in one-dimensional quantum magnets of finite length that possess edge states. Building on conclusions first reached in the context of the spin-1/2 X Y chain in a field and then for the spin-1 J1-J2 Heisenberg model, we show that the development of incommensurate correlations in the bulk invariably leads to oscillations in the sign of the coupling between edge states, and hence to exact zero energy modes at the crossing points where the coupling between the edge states rigorously vanishes. This is true regardless of the origin of the frustration (e.g., next-nearest-neighbor coupling or biquadratic coupling for the spin-1 chain), of the value of the bulk spin (we report on spin-1/2, spin-1, and spin-2 examples), and of the value of the edge-state emergent spin (spin-1/2 or spin-1).

Donor states in a semimagnetic Cd1 -xinMnxin Te /Cd1 -xoutMnxout Te Double Quantum Well

NASA Astrophysics Data System (ADS)

Kalpana, Panneer Selvam; Nithiananthi, Perumal; Jayakumar, Kalyanasundaram

2017-02-01

The theoretical investigation has been carried out on the binding energy of donor associated with the electrons confined in a Cd1 -xinMnxin Te /Cd1 -xoutMnxout Te Double Quantum Well (DQW) as a function of central barrier width for various well dimensions and impurity locations in the barrier and the well. The magnetic field can act as a tool to continuously change the interwell coupling inside this DQW systems and its effect on donor binding has also been studied. Moreover, the polaronic corrections, which is due to the strong exchange interaction between the magnetic moment of Mn2+ ion and the spin of the confined carrier, to the binding energy of the hydrogenic donor impurity has also been estimated with and without the application of magnetic field. The binding energy of the donor impurity is determined by solving the Schrodinger equation variationally in the effective mass approximation and the effect due to Bound Magnetic Polaron (BMP) is included using mean field theory with the modified Brillouin function. The results are reported and discussed.

Intrinsic Dirac half-metal and quantum anomalous Hall phase in a hexagonal metal-oxide lattice

NASA Astrophysics Data System (ADS)

Zhang, Shou-juan; Zhang, Chang-wen; Zhang, Shu-feng; Ji, Wei-xiao; Li, Ping; Wang, Pei-ji; Li, Sheng-shi; Yan, Shi-shen

2017-11-01

The quantum anomalous Hall (QAH) effect has attracted extensive attention due to time-reversal symmetry broken by a staggered magnetic flux emerging from ferromagnetic ordering and spin-orbit coupling. However, the experimental observations of the QAH effect are still challenging due to its small nontrivial bulk gap. Here, based on density functional theory and Berry curvature calculations, we propose the realization of intrinsic QAH effect in two-dimensional hexagonal metal-oxide lattice, N b2O3 , which is characterized by the nonzero Chern number (C =1 ) and chiral edge states. Spin-polarized calculations indicate that it exhibits a Dirac half-metal feature with temperature as large as TC=392 K using spin-wave theory. When the spin-orbit coupling is switched on, N b2O3 becomes a QAH insulator. Notably, the nontrivial topology is robust against biaxial strain with its band gap reaching up to Eg=75 meV , which is far beyond room temperature. A tight-binding model is further constructed to understand the origin of nontrivially electronic properties. Our findings on the Dirac half-metal and room-temperature QAH effect in the N b2O3 lattice can serve as an ideal platform for developing future topotronics devices.

Heteronuclear transverse and longitudinal relaxation in AX4 spin systems: Application to 15N relaxations in 15NH4+

PubMed Central

Werbeck, Nicolas D.; Hansen, D. Flemming

2014-01-01

The equations that describe the time-evolution of transverse and longitudinal 15N magnetisations in tetrahedral ammonium ions, 15NH4+, are derived from the Bloch-Wangsness-Redfield density operator relaxation theory. It is assumed that the relaxation of the spin-states is dominated by (1) the intra-molecular 15N–1H and 1H–1H dipole–dipole interactions and (2) interactions of the ammonium protons with remote spins, which also include the contribution to the relaxations that arise from the exchange of the ammonium protons with the bulk solvent. The dipole–dipole cross-correlated relaxation mechanisms between each of the 15N–1H and 1H–1H interactions are explicitly taken into account in the derivations. An application to 15N-ammonium bound to a 41 kDa domain of the protein DnaK is presented, where a comparison between experiments and simulations show that the ammonium ion rotates rapidly within its binding site with a local correlation time shorter than approximately 1 ns. The theoretical framework provided here forms the basis for further investigations of dynamics of AX4 spin systems, with ammonium ions in solution and bound to proteins of particular interest. PMID:25128779

C2 Domain of Protein Kinase Cα: Elucidation of the Membrane Docking Surface by Site-Directed Fluorescence and Spin Labeling†

PubMed Central

Kohout, Susy C.; Corbalán-García, Senena; Gómez-Fernández, Juan C.; Falke, Joseph J.

2013-01-01

The C2 domain is a conserved signaling motif that triggers membrane docking in a Ca2+-dependent manner, but the membrane docking surfaces of many C2 domains have not yet been identified. Two extreme models can be proposed for the docking of the protein kinase Cα (PKCα) C2 domain to membranes. In the parallel model, the membrane-docking surface includes the Ca2+ binding loops and an anion binding site on β-strands 3–4, such that the β-strands are oriented parallel to the membrane. In the perpendicular model, the docking surface is localized to the Ca2+ binding loops and the β-strands are oriented perpendicular to the membrane surface. The present study utilizes site-directed fluorescence and spin-labeling to map out the membrane docking surface of the PKCα C2 domain. Single cysteine residues were engineered into 18 locations scattered over all regions of the protein surface, and were used as attachment sites for spectroscopic probes. The environmentally sensitive fluorescein probe identified positions where Ca2+ activation or membrane docking trigger measurable fluorescence changes. Ca2+ binding was found to initiate a global conformational change, while membrane docking triggered the largest fluorescein environmental changes at labeling positions on the three Ca2+ binding loops (CBL), thereby localizing these loops to the membrane docking surface. Complementary EPR power saturation measurements were carried out using a nitroxide spin probe to determine a membrane depth parameter, Φ, for each spin-labeled mutant. Positive membrane depth parameters indicative of membrane insertion were found for three positions, all located on the Ca2+ binding loops: N189 on CBL 1, and both R249 and R252 on CBL 3. In addition, EPR power saturation revealed that five positions near the anion binding site are partially protected from collisions with an aqueous paramagnetic probe, indicating that the anion binding site lies at or near the surface of the headgroup layer. Together, the fluorescence and EPR results indicate that the Ca2+ first and third Ca2+ binding loops insert directly into the lipid headgroup region of the membrane, and that the anion binding site on β-strands 3–4 lies near the headgroups. The data support a model in which the β-strands are tilted toward the parallel orientation relative to the membrane surface. PMID:12564928

Proximity enhanced quantum spin Hall state in graphene

DOE PAGES

Kou, Liangzhi; Hu, Feiming; Yan, Binghai; ...

2015-02-23

Graphene is the first model system of two-dimensional topological insulator (TI), also known as quantum spin Hall (QSH) insulator. The QSH effect in graphene, however, has eluded direct experimental detection because of its extremely small energy gap due to the weak spin–orbit coupling. Here we predict by ab initio calculations a giant (three orders of magnitude) proximity induced enhancement of the TI energy gap in the graphene layer that is sandwiched between thin slabs of Sb 2Te 3 (or MoTe 2). This gap (1.5 meV) is accessible by existing experimental techniques, and it can be further enhanced by tuning themore » interlayer distance via compression. We reveal by a tight-binding study that the QSH state in graphene is driven by the Kane–Mele interaction in competition with Kekulé deformation and symmetry breaking. As a result, the present work identifies a new family of graphene-based TIs with an observable and controllable bulk energy gap in the graphene layer, thus opening a new avenue for direct verification and exploration of the long-sought QSH effect in graphene.« less

Spin-photon interface and spin-controlled photon switching in a nanobeam waveguide

NASA Astrophysics Data System (ADS)

Javadi, Alisa; Ding, Dapeng; Appel, Martin Hayhurst; Mahmoodian, Sahand; Löbl, Matthias Christian; Söllner, Immo; Schott, Rüdiger; Papon, Camille; Pregnolato, Tommaso; Stobbe, Søren; Midolo, Leonardo; Schröder, Tim; Wieck, Andreas Dirk; Ludwig, Arne; Warburton, Richard John; Lodahl, Peter

2018-05-01

The spin of an electron is a promising memory state and qubit. Connecting spin states that are spatially far apart will enable quantum nodes and quantum networks based on the electron spin. Towards this goal, an integrated spin-photon interface would be a major leap forward as it combines the memory capability of a single spin with the efficient transfer of information by photons. Here, we demonstrate such an efficient and optically programmable interface between the spin of an electron in a quantum dot and photons in a nanophotonic waveguide. The spin can be deterministically prepared in the ground state with a fidelity of up to 96%. Subsequently, the system is used to implement a single-spin photonic switch, in which the spin state of the electron directs the flow of photons through the waveguide. The spin-photon interface may enable on-chip photon-photon gates, single-photon transistors and the efficient generation of a photonic cluster state.

Spin-polarized transport in multiterminal silicene nanodevices

NASA Astrophysics Data System (ADS)

Xu, Ning

2018-01-01

The spin-polarized transport properties of multiterminal silicene nanodevices are studied using the tight binding model and Landauer-Buttier approach. We propose a four-terminal †-shaped junction device and two types of three-terminal T-shaped junction devices, which are made of the crossing of a zigzag and an armchair silicene nanoribbon. If the electrons are injected into the metallic lead, the near-perfect spin polarization with 100% around the Fermi energy can be achieved easily at the other semiconducting leads. Thus the multiterminal silicene nanodevices can act as controllable spin filters.

Resonance and Variable Temperature Raman Studies of Chloroperoxidase and Methemoglobin.

NASA Astrophysics Data System (ADS)

Remba, Ronald David

1980-12-01

Raman spectra of the heme proteins chloroperoxidase and methemoglobin, chemically and temperature modified, are obtained for laser excitation near the Soret absorption band. Numerous biochemical and physical results are obtained. The following observations for chloroperoxidase have been made. The scattered intensity for resonance (406.7 nm) excitation is at least twenty times that for near resonance (457.9 nm) excitation. In resonance only totally symmetric modes are enhanced. The positions of marker band I ((TURN) 1370 cm(' -1)) for both the native and reduced enzymes are lower than expected for high-spin heme proteins indicating a strongly electron donating axial ligand. From shifts in spin-sensitive Raman peaks as the temperature is lowered, a high-spin to low-spin transition of the heme iron is inferred. Raman spectra of chloroperoxidase liganded with small ions indicate that there is a second anion binding site near the heme. Photo-dissociation of CO from reduced chloroperoxidase is observed. The position of marker band I in the CO complex indicates that electron density is transferred from the heme onto the CO. The resonance Raman spectra of chloroperoxidase and cytochrome P-450 are nearly identical and are very different from those of horseradish peroxidase and cytochrome c. These results, particularly for the reduced enzymes, indicate that the heme sites in chloroperoxidase and P -450 are essentially the same. Raman spectra of a number of methemoglobins complexed with various small ions are obtained as a function of temperature in the region of spin-sensitive marker band (II) ((TURN) 1500 cm('-1)) for laser excitation near the Soret absorption band. For certain ligands, H(,2)O, N(,3)('-), OCN('-), OH('-) and SCN('-), the iron spin state changes from high spin to low spin with decreasing temperature. The relative spin concentrations are monitored by measuring the Raman intensity ratio, I(,h)/I(,1), of the high-spin and low -spin versions of marker band (II) as a function of temperature. This is the first study where the marker band technique is used to measure quantitatively spin transitions. For hydroxide and cyanate methemoglobin, log(I(,h)/I(,1)) varies linearly with 1/T, indicating a high-spin/low-spin thermal equilibrium. The data are analyzed to extract enthalpic and entropic changes. (DELTA)H values from Raman and static magnetic susceptibility techniques show good agreement. (DELTA)S values for horse hydroxide methemoglobin also agree. However, for cyanate methemoglobin, Raman and susceptibility (DELTA)S values differ substantially. Other evidence (ESR, optical, etc.) supports the Raman result. The discrepancy is probably due to the effects of freezing on the protein solution. Other methemoglobins show a discontinuity in the Raman intensity ratio at the freezing transition indicating a non-equilibrium situation where the freezing process drives the spin transition. Effects of freezing the protein solution on the spin transition are discussed. Both the high-spin and low-spin Raman frequencies are observed to remain constant (within (+OR-) 2 cm('-1)) when the temperature is varied. This is discussed in terms of core expansion and heme deformation. Experimental (DELTA)S values are much larger than the spin-only value. This is discussed in terms of a linear temperature dependence on the energy gap between the ('2)T(,2) ground state and the ('6)A(,1) first excited state. Variable temperature Raman data for carp azide methemoglobin with and without IHP indicate that the free energy for the spin transition decreases by 0.6 (+OR-) 0.3 kcal/mole when hemoglobin quaternary structure changes from R to T. Lack of any frequency shift in either the high-spin or low-spin Raman band upon addition of IHP is consistent with other evidence indicating no iron movement upon conversion of R to T quaternary forms.

Exchange bias training relaxation in spin glass/ferromagnet bilayers

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

Chi, Xiaodan; Du, An; Rui, Wenbin

2016-04-25

A canonical spin glass (SG) FeAu layer is fabricated to couple to a soft ferromagnet (FM) FeNi layer. Below the SG freezing temperature, exchange bias (EB) and training are observed. Training in SG/FM bilayers is insensitive to cooling field and may suppress the EB or change the sign of the EB field from negative to positive at specific temperatures, violating from the simple power-law or the single exponential function derived from the antiferromagnet based systems. In view of the SG nature, we employ a double decay model to distinguish the contributions from the SG bulk and the SG/FM interface tomore » training. Dynamical properties during training under different cooling fields and at different temperatures are discussed, and the nonzero shifting coefficient in the time index as a signature of slowing-down decay for SG based systems is interpreted by means of a modified Monte Carlo Metropolis algorithm.« less

Robust Constraints and Novel Gamma-Ray Signatures of Dark Matter That Interacts Strongly With Nucleons

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

Hooper, Dan; McDermott, Samuel D.

Due to shielding, direct detection experiments are in some cases insensitive to dark matter candidates with very large scattering cross sections with nucleons. In this paper, we revisit this class of models, and derive a simple analytic criterion for conservative but robust direct detection limits. While large spin-independent cross sections seem to be ruled out, we identify potentially viable parameter space for dark matter with a spin-dependent cross section with nucleons in the range ofmore » $$10^{-27} {\\rm cm}^2 < \\sigma_{{\\rm DM}-p} < 10^{-24} \\, {\\rm cm}^{2}$$. With these parameters, cosmic-ray scattering with dark matter in the extended halo of the Milky Way could generate a novel and distinctive gamma-ray signal at high galactic latitudes. Such a signal could be observable by Fermi or future space-based gamma-ray telescopes.« less

How active site protonation state influences the reactivity and ligation of the heme in chlorite dismutase

PubMed Central

Streit, Bennett R.; Blanc, Béatrice; Lukat-Rodgers, Gudrun S.; Rodgers, Kenton R.; DuBois, Jennifer L.

2010-01-01

Chlorite dismutase catalyzes O2 release from chlorite with exquisite efficiency and specificity. The spectroscopic properties, ligand binding affinities, and steady state kinetics of chlorite dismutase from Dechloromonas aromatica were examined over pH 3–11.5 to gain insight into how the protonation state of the heme environment influences dioxygen formation. An acid/base transition was observed by UV/visible and resonance Raman spectroscopy with a pKa of 8.7, 2–3 pH units below analogous transitions observed in typical His-ligated peroxidases. This transition marks the conversion of a five coordinate high spin Fe(III) to a mixed high/low spin ferric-hydroxide, as confirmed by resonance Raman (rR) spectroscopy. The two Fe–OH stretching frequencies are quite low, consistent with a weak Fe–OH bond, despite the nearly neutral imidazole side chain of the proximal histidine ligand. The hydroxide is proposed to interact strongly with a distal H-bond donor, thereby weakening the Fe–OH bond. The rR spectra of Cld-CO as a function of pH reveal two forms of the complex, one in which there is minimal interaction of distal residues with the carbonyl oxygen and another, acidic form in which the oxygen is under the influence of positive charge. Recent crystallographic data reveal arginine 183 as the lone H-bond donating residue in the distal pocket. It is likely that this Arg is the strong, positively charged H-bond donor implicated by vibrational data to interact with exogenous axial heme ligands. The same Arg in its neutral (pKa ~ 6.5) form also appears to act as the active site base in binding reactions of protonated ligands, such as HCN, to ferric Cld. The steady state profile for the rate of chlorite decomposition is characterized by these same pKas. The 5 coordinate high spin acidic Cld is more active than the alkaline hydroxide-bound form. The acid form decomposes chlorite most efficiently when the distal Arg is protonated/cationic (maximum kcat = 2.0 (±0.6) × 105 s−1, kcat/KM = 3.2 (±0.4) × 107 M−1s−1, pH 5.2, 4 °C) and to a somewhat lesser extent when it acts as a H-bond donor to the axial hydroxide ligand under alkaline conditions. PMID:20356038

Ground-State Properties of Mg Isotopes in and Beyond the Island of Inversion through Reaction Cross Sections

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.

Cholesterol dependent conformational exchange of the C-terminal domain of the influenza A M2 protein

PubMed Central

Kim, Sangwoo S.; Upshur, Mary Alice; Saotome, Kei; Sahu, Indra D.; McCarrick, Robert M.; Feix, Jimmy B.; Lorigan, Gary A.; Howard, Kathleen P.

2016-01-01

The C-terminal amphipathic helix of the influenza A M2 protein plays a critical cholesterol dependent role in viral budding. To provide atomic-level detail on the impact cholesterol has on the conformation of M2 protein, we spin-labeled sites right before and within the C-terminal amphipathic helix of the M2 protein. We studied the spin-labeled M2 proteins in membranes both with and without cholesterol. We used a multipronged site-directed spin-label electron paramagnetic resonance (SDSL-EPR) approach and collected data on line shapes, relaxation rates, accessibility of sites to the membrane, and distances between symmetry related sites within the tetrameric protein. We demonstrate that the C-terminal amphipathic helix of M2 populates at least two conformations in POPC/POPG 4:1 bilayers. Furthermore, we show that the conformational state that becomes more populated in the presence of cholesterol is less dynamic, less membrane buried, and more tightly packed than the other state. Cholesterol dependent changes in M2 could be attributed to the changes cholesterol induces in bilayer properties and/or direct binding of cholesterol to the protein. We propose a model consistent with all our experimental data that suggests that the predominant conformation we observe in the presence of cholesterol is relevant for the understanding of viral budding. PMID:26569023

Spin-polarized surface resonances accompanying topological surface state formation

DOE PAGES

Jozwiak, Chris; Sobota, Jonathan A.; Gotlieb, Kenneth; ...

2016-10-14

Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface electronic structure of the topological insulator Bi 2Se 3. By performing simultaneous spin, time, and angle-resolved photoemission spectroscopy, we map the spin-polarized unoccupied electronic structure and identify a surface resonance which is distinct from the topological surface state, yet shares a similar spin-orbital texture with opposite orientation. Its momentum dependence and spin texture imply an intimate connection with the topological surface state. Calculations show these two distinct states canmore » emerge from trivial Rashba-like states that change topology through the spin-orbit-induced band inversion. As a result, this work thus provides a compelling view of the coevolution of surface states through a topological phase transition, enabled by the unique capability of directly measuring the spin-polarized unoccupied band structure.« less

Electrical control of spin dynamics in finite one-dimensional systems

NASA Astrophysics Data System (ADS)

Pertsova, A.; Stamenova, M.; Sanvito, S.

2011-10-01

We investigate the possibility of the electrical control of spin transfer in monoatomic chains incorporating spin impurities. Our theoretical framework is the mixed quantum-classical (Ehrenfest) description of the spin dynamics, in the spirit of the s-d model, where the itinerant electrons are described by a tight-binding model while localized spins are treated classically. Our main focus is on the dynamical exchange interaction between two well-separated spins. This can be quantified by the transfer of excitations in the form of transverse spin oscillations. We systematically study the effect of an electrostatic gate bias Vg on the interconnecting channel and we map out the long-range dynamical spin transfer as a function of Vg. We identify regions of Vg giving rise to significant amplification of the spin transmission at low frequencies and relate this to the electronic structure of the channel.

Spin Transport in Electric-Barrier-Modulated Ferromagnetic/Normal/Ferromagnetic Monolayer Zigzag MoS2 Nanoribbon Junction

NASA Astrophysics Data System (ADS)

Xia, Y.-Y.; Yuan, R.-Y.; Yang, Q.-J.; Sun, Q.; Zheng, J.; Guo, Y.

In this paper, with the three-band tight-binding model and non-equilibrium Green’s function technique, we investigate spin transport in electric-barrier-modulated Ferromagnetic/Normal/Ferromagnetic (F/N/F) monolayer (ML) zigzag MoS2 nanoribbon junction. The results demonstrate that once the double electric barriers structure emerges, the oscillations of spin conductances become violent, especially for spin-down conductance, the numbers of resonant peaks increase obviously, thus we can obtain 100% spin polarization in the low energy region. It is also found that with the intensity of the exchange field enhancement, the resonant peaks of spin-up and spin-down conductances move in the opposite direction in a certain energy region. As a consequence, the spin-down conductance can be filtered out completely. The findings here indicate that the present structure may be considered as a good candidate for spin filter.

Sr2Ir1 -xRhxO4(x <0.5 ) : An inhomogeneous jeff=1/2 Hubbard system

NASA Astrophysics Data System (ADS)

Chikara, Shalinee; Haskel, Daniel; Sim, Jae-Hoon; Kim, Heung-Sik; Chen, Cheng-Chien; Fabbris, G.; Veiga, L. S. I.; Souza-Neto, N. M.; Terzic, J.; Butrouna, K.; Cao, G.; Han, Myung Joon; van Veenendaal, Michel

2015-08-01

In a combined experimental and theoretical study, we investigate the properties of Sr2Ir1 -xRhxO4 . From the branching ratios of the L -edge isotropic x-ray absorption spectra, we determine that the spin-orbit coupling is remarkably independent of x for both iridium and rhodium sites. DFT+U calculations show that the doping is close to isoelectronic and introduces impurity bands of predominantly rhodium character close to the lower Hubbard band. Overlap of these two bands leads to metallic behavior. Since the low-energy states for x <0.5 have predominantly jeff=1/2 character, we suggest that the electronic properties of this material can be described by an inhomogeneous Hubbard model, where the on-site energies change due to local variations in the spin-orbit interaction strength combined with additional changes in binding energy.

Disorder Problem In Diluted Magnetic Semiconductors

NASA Astrophysics Data System (ADS)

Nelson, Ryky; Ekuma, Chinedu; Terletska, Hanna; Sudhindra, Vidhyadhiraja; Moreno, Juana; Jarrell, Mark

2015-03-01

Motivated by experimental studies addressing the role of impurity disorder in diluted magnetic semiconductors (DMS), we investigate the effects of disorder using a simple tight-binding Hamiltonian with random impurity potential and spin-fermion exchange which is self-consistently solved using the typical medium theory. Adopting the typical density of states (TDoS) as the order parameter, we find that the TDoS vanishes below a critical concentration of the impurity, which indicates an Anderson localization transition in the system. Our results qualitatively explain why at concentrations lower than a critical value DMS are insulating and paramagnetic, while at larger concentrations are ferromagnetic. We also compare several simple models to explore the interplay between ferromagnetic order and disorder induced insulating behavior, and the role of the spin-orbit interaction on this competition. We apply our findings to (Ga,Mn)As and (Ga,Mn)N to compare and contrast their phase diagrams.

Complete quantum control of a single quantum dot spin using ultrafast optical pulses.

PubMed

Press, David; Ladd, Thaddeus D; Zhang, Bingyang; Yamamoto, Yoshihisa

2008-11-13

A basic requirement for quantum information processing systems is the ability to completely control the state of a single qubit. For qubits based on electron spin, a universal single-qubit gate is realized by a rotation of the spin by any angle about an arbitrary axis. Driven, coherent Rabi oscillations between two spin states can be used to demonstrate control of the rotation angle. Ramsey interference, produced by two coherent spin rotations separated by a variable time delay, demonstrates control over the axis of rotation. Full quantum control of an electron spin in a quantum dot has previously been demonstrated using resonant radio-frequency pulses that require many spin precession periods. However, optical manipulation of the spin allows quantum control on a picosecond or femtosecond timescale, permitting an arbitrary rotation to be completed within one spin precession period. Recent work in optical single-spin control has demonstrated the initialization of a spin state in a quantum dot, as well as the ultrafast manipulation of coherence in a largely unpolarized single-spin state. Here we demonstrate complete coherent control over an initialized electron spin state in a quantum dot using picosecond optical pulses. First we vary the intensity of a single optical pulse to observe over six Rabi oscillations between the two spin states; then we apply two sequential pulses to observe high-contrast Ramsey interference. Such a two-pulse sequence realizes an arbitrary single-qubit gate completed on a picosecond timescale. Along with the spin initialization and final projective measurement of the spin state, these results demonstrate a complete set of all-optical single-qubit operations.

Topological aspect and transport property in multi-band spin-triplet chiral p-wave superconductor Sr2RuO4

NASA Astrophysics Data System (ADS)

Imai, Yoshiki; Wakabayashi, Katsunori; Sigrist, Manfred

2015-03-01

Considering the superconductor Sr2RuO4, we analyze a three-band tight-binding model with one hole-like and two electron-like Fermi surfaces corresponding to the α, β and γ bands of Sr2RuO4 by means of a self-consistent Bogoliubov-de Gennes approach for ribbonshaped system to investigate topological properties and edge states. In the superconducting phase two types of gapless edge states can be identified, one of which displays an almost flat dispersion at zero energy, while the other, originating from the γ band, has a linear dispersion and constitutes a genuine chiral edge states. Not only a charge current appears at the edges but also a spin current due to the multi-band effect in the superconducting phase. In particular, the chiral edge state from the γ band is closely tied to topological properties, and the chiral p-wave superconducting states are characterized by an integer topological number, the so-called Chern number. We show that the γ band is close to a Lifshitz transition. Since the sign of the Chern number may be very sensitive to the surface condition, we consider the effect of the surface reconstruction observed in Sr2RuO4 on the topological property and show the possibility of the hole-like Fermi surface at the surface.

Solution behavior of iron(III) and iron(II) porphyrins in DMSO and reaction with superoxide. Effect of neighboring positive charge on thermodynamics, kinetics and nature of iron-(su)peroxo product.

PubMed

Duerr, K; Troeppner, O; Olah, J; Li, J; Zahl, A; Drewello, T; Jux, N; Harvey, J N; Ivanović-Burmazović, I

2012-01-14

The solution behavior of iron(III) and iron(II) complexes of 5(4),10(4),15(4),20(4)-tetra-tert-butyl-5,10,15,20-tetraphenylporphyrin (H(2)tBuTPP) and the reaction with superoxide (KO(2)) in DMSO have been studied in detail. Applying temperature and pressure dependent NMR studies, the thermodynamics of the low-spin/high-spin equilibrium between bis- and mono-DMSO Fe(II) forms have been quantified (K(DMSO) = 0.082 ± 0.002 at 298.2 K, ΔH° = +36 ± 1 kJ mol(-1), ΔS° = +101 ± 4 J K(-1) mol(-1), ΔV° = +16 ± 2 cm(3) mol(-1)). This is a key activation step for substitution and inner-sphere electron transfer. The superoxide binding constant to the iron(II) form of the studied porphyrin complex was found to be (9 ± 0.5) × 10(3) M(-1), and does not change significantly in the presence of the externally added crown ether in DMSO (11 ± 4) × 10(3) M(-1). The rate constants for the superoxide binding (k(on) = (1.30 ± 0.01) × 10(5) M(-1) s(-1)) and release (k(off) = 11.6 ± 0.7 s(-1)) are not affected by the presence of the external crown ether in solution. The resulting iron(II)-superoxide adduct has been characterized (mass spectrometry, EPR, high-pressure UV/Vis spectroscopy) and upon controlled addition of a proton source it regenerates the starting iron(II) complex. Based on DFT calculations, the reaction product without neighboring positive charge has iron(II)-superoxo character in both high-spin side-on and low-spin end-on forms. The results are compared to those obtained for the analogous complex with covalently attached crown ether, and more general conclusions regarding the spin-state equilibrium of iron(II) porphyrins, their reaction with superoxide and the electronic structure of the product species are drawn.

Cobaltites: Emergence of magnetism and metallicity from a non-magnetic, insulating state

NASA Astrophysics Data System (ADS)

Phelan, Daniel Patrick

In cobalt oxides, the energy splitting between different spin-states of Co3+ ions can be quite small, which means that more than one spin-state can simultaneously co-exist in the same compound and that transitions between different spin-state can occur. This makes understanding the magnetic coupling between cobalt sites rather complex. Such is the case for pure and hole-doped LaCoO3. In its ground state, LaCoO3 is a non-magnetic insulator. The lack of a magnetic moment, is due to the fact that the ground spin-state of Co3+ ions is a low-spin, S=0, state. However, since a spin-state that has a net spin is on the order of 100 K higher in energy than the ground spin-state, a magnetic moment appears as the temperature is increased, and the system behaves as a paramagnet above 100 K. The higher-energy spin-state is either an intermediate-spin (S=1) state of a high-spin (S=2) state - an issue that has been debated for quite some time. When holes are chemically doped into the system, as in La1- xSrxCoO3 (LSCO), the non-magnetic, insulating ground state evolves into a ferromagnetic, metallic state. This evolution is complicated because it occurs due to the convoluted effects of Co4+ ions being doped into the system and the fact that the ground spin-state of Co3+ ions changes as a function of the hole concentration. In this dissertation, the magnetic transitions in pure and hole-doped LaCoO3 are investigated by neutron scattering techniques. In the pure compound, it is shown that thermally excited spins have both fluctuating ferromagnetic and antiferro-magnetic spin-correlations, which is suggested to result from a dynamic orbital ordering of the occupied e. g orbitals of the intermediate-spin state. It is also shown that the thermally excited spin-state is split in energy by 0.6 meV. In the hole-doped compound, LSCO, it is shown that the evolution into a metallic ferromagnet occurs by the percolation of isotropic ferromagnetic droplets. It is also shown that incommensurate spin-correlations co-exist and compete with ferromagnetic spin correlations in LSCO, and it is argued that this competition is manifested in the thermodynamic properties. The role of the lattice upon the magnetic transitions in the hole-doped compounds is addressed by simultaneous analysis of magnetic Bragg peaks, the local atomic structure, and the average crystal structure from powder neutron diffraction patterns of La1- xCaxCoO3 and La 1-xBaxCoO3. It is suggested that the fraction of ions with intermediate spin-states at a fixed hole concentration depends on the radius of the A-site dopant.

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.

NMR Studies of Dynamic Biomolecular Conformational Ensembles

PubMed Central

Torchia, Dennis A.

2015-01-01

Multidimensional heteronuclear NMR approaches can provide nearly complete sequential signal assignments of isotopically enriched biomolecules. The availability of assignments together with measurements of spin relaxation rates, residual spin interactions, J-couplings and chemical shifts provides information at atomic resolution about internal dynamics on timescales ranging from ps to ms, both in solution and in the solid state. However, due to the complexity of biomolecules, it is not possible to extract a unique atomic-resolution description of biomolecular motions even from extensive NMR data when many conformations are sampled on multiple timescales. For this reason, powerful computational approaches are increasingly applied to large NMR data sets to elucidate conformational ensembles sampled by biomolecules. In the past decade, considerable attention has been directed at an important class of biomolecules that function by binding to a wide variety of target molecules. Questions of current interest are: “Does the free biomolecule sample a conformational ensemble that encompasses the conformations found when it binds to various targets; and if so, on what time scale is the ensemble sampled?” This article reviews recent efforts to answer these questions, with a focus on comparing ensembles obtained for the same biomolecules by different investigators. A detailed comparison of results obtained is provided for three biomolecules: ubiquitin, calmodulin and the HIV-1 trans-activation response RNA. PMID:25669739

Local density of states in two-dimensional topological superconductors under a magnetic field: Signature of an exterior Majorana bound state

NASA Astrophysics Data System (ADS)

Suzuki, Shu-Ichiro; Kawaguchi, Yuki; Tanaka, Yukio

2018-04-01

We study quasiparticle states on a surface of a topological insulator (TI) with proximity-induced superconductivity under an external magnetic field. An applied magnetic field creates two Majorana bound states: a vortex Majorana state localized inside a vortex core and an exterior Majorana state localized along a circle centered at the vortex core. We calculate the spin-resolved local density of states (LDOS) and demonstrate that the shrinking of the radius of the exterior Majorana state, predicted in R. S. Akzyanov et al., Phys. Rev. B 94, 125428 (2016), 10.1103/PhysRevB.94.125428, under a strong magnetic field can be seen in LDOS without smeared out by nonzero-energy states. The spin-resolved LDOS further reveals that the spin of the exterior Majorana state is strongly spin-polarized. Accordingly, the induced odd-frequency spin-triplet pairs are found to be spin-polarized as well. In order to detect the exterior Majorana states, however, the Fermi energy should be closed to the Dirac point to avoid contributions from continuum levels. We also study a different two-dimensional topological-superconducting system where a two-dimensional electron gas with the spin-orbit coupling is sandwiched between an s -wave superconductor and a ferromagnetic insulator. We show that the radius of an exterior Majorana state can be tuned by an applied magnetic field. However, on the contrary to the results at a TI surface, neither the exterior Majorana state nor the induced odd-frequency spin-triplet pairs are spin-polarized. We conclude that the spin polarization of the Majorana state is attributed to the spin-polarized Landau level, which is characteristic for systems with the Dirac-like dispersion.

ETHYLENE INSENSITIVE3 and ETHYLENE INSENSITIVE3-LIKE1 repress SALICYLIC ACID INDUCTION DEFICIENT2 expression to negatively regulate plant innate immunity in Arabidopsis.

PubMed

Chen, Huamin; Xue, Li; Chintamanani, Satya; Germain, Hugo; Lin, Huiqiong; Cui, Haitao; Cai, Run; Zuo, Jianru; Tang, Xiaoyan; Li, Xin; Guo, Hongwei; Zhou, Jian-Min

2009-08-01

Pathogen/microbe-associated molecular patterns (PAMPs/MAMPs) trigger plant immunity that forms the first line inducible defenses in plants. The regulatory mechanism of MAMP-triggered immunity, however, is poorly understood. Here, we show that Arabidopsis thaliana transcription factors ETHYLENE INSENSITIVE3 (EIN3) and ETHYLENE INSENSITIVE3-LIKE1 (EIL1), previously known to mediate ethylene signaling, also negatively regulate PAMP-triggered immunity. Plants lacking EIN3 and EIL1 display enhanced PAMP defenses and heightened resistance to Pseudomonas syringae bacteria. Conversely, plants overaccumulating EIN3 are compromised in PAMP defenses and exhibit enhanced disease susceptibility to Pseudomonas syringae. Microarray analysis revealed that EIN3 and EIL1 negatively control PAMP response genes. Further analyses indicated that SALICYLIC ACID INDUCTION DEFICIENT2 (SID2), which encodes isochorismate synthase required for pathogen-induced biosynthesis of salicylic acid (SA), is a key target of EIN3 and EIL1. Consistent with this, the ein3-1 eil1-1 double mutant constitutively accumulates SA in the absence of pathogen attack, and a mutation in SID2 restores normal susceptibility in the ein3 eil1 double mutant. EIN3 can specifically bind SID2 promoter sequence in vitro and in vivo. Taken together, our data provide evidence that EIN3/EIL1 directly target SID2 to downregulate PAMP defenses.

π Spin Berry Phase in a Quantum-Spin-Hall-Insulator-Based Interferometer: Evidence for the Helical Spin Texture of the Edge States

NASA Astrophysics Data System (ADS)

Chen, Wei; Deng, Wei-Yin; Hou, Jing-Min; Shi, D. N.; Sheng, L.; Xing, D. Y.

2016-08-01

The quantum spin Hall insulator is characterized by helical edge states, with the spin polarization of the electron being locked to its direction of motion. Although the edge-state conduction has been observed, unambiguous evidence of the helical spin texture is still lacking. Here, we investigate the coherent edge-state transport in an interference loop pinched by two point contacts. Because of the helical character, the forward interedge scattering enforces a π spin rotation. Two successive processes can only produce a nontrivial 2 π or trivial 0 spin rotation, which can be controlled by the Rashba spin-orbit coupling. The nontrivial spin rotation results in a geometric π Berry phase, which can be detected by a π phase shift of the conductance oscillation relative to the trivial case. Our results provide smoking gun evidence for the helical spin texture of the edge states. Moreover, it also provides the opportunity to all electrically explore the trajectory-dependent spin Berry phase in condensed matter.

Investigations of surface structural, dynamical, and magnetic properties of systems exhibiting multiferroicity, and topological phases by helium scattering spectroscopies

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

El-Batanouny, Maged

2015-08-03

We propose to investigate the surface structural, dynamics and magnetic properties of the novel class of topological insulator crystals, as well as crystals that exhibit multiferroicity, magnetoelectricity and thermoelectricity. Topological insulators (TIs) are a new class of insulators in which a bulk gap for electronic excitations is generated because of the strong spin-orbit coupling inherent to these systems. These materials are distinguished from ordinary insulators by the presence of gapless metallic surface states, resembling chiral edge modes in quantum Hall systems, but with unconventional spin textures. These exotic metallic states are formed by topological conditions that also render the electrons travelling on such surfaces insensitive to scattering by impurities. The electronic quasi-particles populating the topological surface state are Dirac fermions; they have a linear dispersion and thus are massless just like photons. We propose to investigate the interaction of these massless Dirac fermions with the massive lattice in the newly discovered crystals, Bi2Se3, Bi2Te3 and Sb2Te3. We shall use inelastic helium beam scattering from surfaces to search for related signatures in surface phonon dispersions mappings that cover the entire surface Brillouin zone of these materials. Our recent investigations of the (001) surface of the multiferroic crystals (Li/Na)Cu2O2 revealed an anomalous surface structural behavior where surface Cumore » $$^{2+}$$ row rise above the surface plane as the crystal was cooled. Subsequent worming revealed the onset of a thermally activated incommensurate surface phase, driven by the elevated rows. We are currently investigating the structure of the magnetic phases in these quasi-one-dimensional magnetic rows. Multiferroics are excellent candidates for large magnetoelectric response. We propose to extend this investigation to the class of delafossites which are also multiferroics and have been investigated as good candidates for thermoelectric power devices. They are also typical triangular lattice antiferromagnets with geometric magnetic frustration that leads to helimagnetic structures.« less

Controlling state explosion during automatic verification of delay-insensitive and delay-constrained VLSI systems using the POM verifier

NASA Technical Reports Server (NTRS)

Probst, D.; Jensen, L.

1991-01-01

Delay-insensitive VLSI systems have a certain appeal on the ground due to difficulties with clocks; they are even more attractive in space. We answer the question, is it possible to control state explosion arising from various sources during automatic verification (model checking) of delay-insensitive systems? State explosion due to concurrency is handled by introducing a partial-order representation for systems, and defining system correctness as a simple relation between two partial orders on the same set of system events (a graph problem). State explosion due to nondeterminism (chiefly arbitration) is handled when the system to be verified has a clean, finite recurrence structure. Backwards branching is a further optimization. The heart of this approach is the ability, during model checking, to discover a compact finite presentation of the verified system without prior composition of system components. The fully-implemented POM verification system has polynomial space and time performance on traditional asynchronous-circuit benchmarks that are exponential in space and time for other verification systems. We also sketch the generalization of this approach to handle delay-constrained VLSI systems.

The topological basis realization and the corresponding XXX spin chain

NASA Astrophysics Data System (ADS)

Sun, C. F.; Xue, K.; Wang, G. C.; Zhou, C. C.; Du, G. J.

2011-06-01

In this paper, it is shown that the XXX model can be constructed from the Temperley-Lieb algebra (TLA) generator. We find that the topological basis states are the two eigenstaes of a closed four-qubit Heisenberg XXX spin chain. Specifically, the spin single states and the energy single state of the system all fall on the topological basis states. It is worth mentioning that for the closed 2N-qubit (N=2, 3, 4, ...) Heisenberg XXX spin chain, all the topological basis states for 2N particles are the spin single states of the system. And the number of the topological basis states is equal to the number of the spin single states of the system, which is \\frac{(2N)!}{N!(N+1)!} .

Physics and application of persistent spin helix state in semiconductor heterostructures

NASA Astrophysics Data System (ADS)

Kohda, Makoto; Salis, Gian

2017-07-01

In order to utilize the spin degree of freedom in semiconductors, control of spin states and transfer of the spin information are fundamental requirements for future spintronic devices and quantum computing. Spin orbit (SO) interaction generates an effective magnetic field for moving electrons and enables spin generation, spin manipulation and spin detection without using external magnetic field and magnetic materials. However, spin relaxation also takes place due to a momentum dependent SO-induced effective magnetic field. As a result, SO interaction is considered to be a double-edged sword facilitating spin control but preventing spin transport over long distances. The persistent spin helix (PSH) state solves this problem since uniaxial alignment of the SO field with SU(2) symmetry enables the suppression of spin relaxation while spin precession can still be controlled. Consequently, understanding the PSH becomes an important step towards future spintronic technologies for classical and quantum applications. Here, we review recent progress of PSH in semiconductor heterostructures and its device application. Fundamental physics of SO interaction and the conditions of a PSH state in semiconductor heterostructures are discussed. We introduce experimental techniques to observe a PSH and explain both optical and electrical measurements for detecting a long spin relaxation time and the formation of a helical spin texture. After emphasizing the bulk Dresselhaus SO coefficient γ, the application of PSH states for spin transistors and logic circuits are discussed.

Emergent Fermi Sea in A System of Interacting Bosons

NASA Astrophysics Data System (ADS)

Wu, Yinghai; Jain, Jainendra

2015-03-01

An understanding of the possible ways in which interactions can produce fundamentally new emergent many-body states is a central problem of condensed matter physics. We ask if a Fermi sea can arise in a system of bosons subject to contact interaction. Based on exact diagonalization studies and variational wave functions, we predict that such a state is likely to occur when a system of two-component bosons in two dimensions, interacting via a species independent contact interaction, is exposed to a synthetic magnetic field of strength that corresponds to a filling factor of unity. The bosons each bind a single vortex as a result of the repulsive interaction, and these fermionic bound states, namely composite fermions, form a spin-singlet Fermi sea. Financial support from the DOE under Grant No. DE-SC0005042.

Systematics of nn states with high spin: A study of the (α, 2He) reaction on fp shell nuclei

NASA Astrophysics Data System (ADS)

Jahn, R.; Wienands, U.; Wenzel, D.; von Neumann-Cosel, P.

1985-01-01

At 57 MeV bombarding energy the (α, 2He) reaction has been investigated on targets of 54,56Fe, 58,60,62,64Ni, 64,66Zn, and 70Ge. Selective excitation of the 2n configurations ( f{5}/{2}g{9}/{2}) 7-, ( g{9}/{2}) 8 +2, and ( g{9}/{2}2 d{5}/{2}) 6+ was observed in all final nuclei. A linear A and T dependence of the binding energies of these states was observed. This systematic behaviour is well described by the Bansal-French model. The values obtained for the strength of the isoscalar and the isovector parts of the particle-hole interaction are consistent with the average of the values describing the corresponding single-particle states.

Solid state nuclear magnetic resonance investigation of polymer backbone dynamics in poly(ethylene oxide) based lithium and sodium polyether-ester-sulfonate ionomers.

PubMed

Roach, David J; Dou, Shichen; Colby, Ralph H; Mueller, Karl T

2013-05-21

Polymer backbone dynamics of single ion conducting poly(ethylene oxide) (PEO)-based ionomer samples with low glass transition temperatures (T(g)) have been investigated using solid-state nuclear magnetic resonance. Experiments detecting (13)C with (1)H decoupling under magic angle spinning (MAS) conditions identified the different components of the polymer backbone (PEO spacer and isophthalate groups) and their relative mobilities for a suite of lithium- and sodium-containing ionomer samples with varying cation contents. Variable temperature (203-373 K) (1)H-(13)C cross-polarization MAS (CP-MAS) experiments also provided qualitative assessment of the differences in the motions of the polymer backbone components as a function of cation content and identity. Each of the main backbone components exhibit distinct motions, following the trends expected for motional characteristics based on earlier Quasi Elastic Neutron Scattering and (1)H spin-lattice relaxation rate measurements. Previous (1)H and (7)Li spin-lattice relaxation measurements focused on both the polymer backbone and cation motion on the nanosecond timescale. The studies presented here assess the slower timescale motion of the polymer backbone allowing for a more comprehensive understanding of the polymer dynamics. The temperature dependences of (13)C linewidths were used to both qualitatively and quantitatively examine the effects of cation content and identity on PEO spacer mobility. Variable contact time (1)H-(13)C CP-MAS experiments were used to further assess the motions of the polymer backbone on the microsecond timescale. The motion of the PEO spacer, reported via the rate of magnetization transfer from (1)H to (13)C nuclei, becomes similar for T≳1.1 T(g) in all ionic samples, indicating that at similar elevated reduced temperatures the motions of the polymer backbones on the microsecond timescale become insensitive to ion interactions. These results present an improved picture, beyond those of previous findings, for the dependence of backbone dynamics on cation density (and here, cation identity as well) in these amorphous PEO-based ionomer systems.

Double perovskites with strong spin-orbit coupling

NASA Astrophysics Data System (ADS)

Cook, Ashley M.

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

Protocol for generating multiphoton entangled states from quantum dots in the presence of nuclear spin fluctuations

NASA Astrophysics Data System (ADS)

Denning, Emil V.; Iles-Smith, Jake; McCutcheon, Dara P. S.; Mork, Jesper

2017-12-01

Multiphoton entangled states are a crucial resource for many applications in quantum information science. Semiconductor quantum dots offer a promising route to generate such states by mediating photon-photon correlations via a confined electron spin, but dephasing caused by the host nuclear spin environment typically limits coherence (and hence entanglement) between photons to the spin T2* time of a few nanoseconds. We propose a protocol for the deterministic generation of multiphoton entangled states that is inherently robust against the dominating slow nuclear spin environment fluctuations, meaning that coherence and entanglement is instead limited only by the much longer spin T2 time of microseconds. Unlike previous protocols, the present scheme allows for the generation of very low error probability polarization encoded three-photon GHZ states and larger entangled states, without the need for spin echo or nuclear spin calming techniques.

Magnetic Resonance Imaging of Solids Using Oscillating Field Gradients

NASA Astrophysics Data System (ADS)

Daud, Yaacob Mat

1992-01-01

Available from UMI in association with The British Library. A fully automatic solid state NMR imaging spectrometer is described. Use has been made of oscillating field gradients to frequency and phase encode the spatial localisation of the nuclear spins. The RF pulse is applied during the zero crossing of the field gradient, so only low RF power is needed to cover the narrow spectral width of the spins. The oscillating field gradient coils were operated on resonance hence large gradient strength could be applied (up to 200G/cm). Two image reconstruction methods were used, filtered back-projection and two dimensional Fourier transformation. The use of phase encoding, both with oscillating and with pulsed field gradients, enabled us to acquire the data when the gradients were off, and this method proved to be insensitive to eddy currents. It also allowed the use of narrow bandwidth receiver thus improving the signal to noise ratio. The maximum entropy method was used in an effort to remove data truncation effects, although the results were not too convincing. The application of these new imaging schemes, was tested by mapping the T_1 and T_2 of polymers. The calculated relaxation maps produced precise spatial information about T_1 and T_2 which is not possible to achieve by conventional relaxation weight mapping. In a second application, the diffusion of water vapour into dried zeolite powder was studied. We found that the diffusion process is not Fickian.

Role of entropy and structural parameters in the spin-state transition of LaCoO3

NASA Astrophysics Data System (ADS)

Chakrabarti, Bismayan; Birol, Turan; Haule, Kristjan

2017-11-01

The spin-state transition in LaCoO3 has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully charge self-consistent density functional theory + embedded dynamical mean field theory (DFT+DMFT). We show from first principles that LaCoO3 cannot be described by a single, pure spin state at any temperature. Instead, we observe a gradual change in the population of higher-spin multiplets with increasing temperature, with the high-spin multiplets being excited at the onset of the spin-state transition followed by the intermediate-spin multiplets being excited at the metal-insulator-transition temperature. We explicitly elucidate the critical role of lattice expansion and oxygen octahedral rotations in the spin-state transition. We also reproduce, from first principles, that the spin-state transition and the metal-insulator transition in LaCoO3 occur at different temperature scales. In addition, our results shed light on the importance of electronic entropy in driving the spin-state transition, which has so far been ignored in all first-principles studies of this material.

Magnetic anisotropy of heteronuclear dimers in the gas phase and supported on graphene: relativistic density-functional calculations.

PubMed

Błoński, Piotr; Hafner, Jürgen

2014-04-09

The structural and magnetic properties of mixed PtCo, PtFe, and IrCo dimers in the gas phase and supported on a free-standing graphene layer have been calculated using density-functional theory, both in the scalar-relativistic limit and self-consistently including spin-orbit coupling. The influence of the strong magnetic moments of the 3d atoms on the spin and orbital moments of the 5d atoms, and the influence of the strong spin-orbit coupling contributed by the 5d atom on the orbital moments of the 3d atoms have been studied in detail. The magnetic anisotropy energy is found to depend very sensitively on the nature of the eigenstates in the vicinity of the Fermi level, as determined by band filling, exchange splitting and spin-orbit coupling. The large magnetic anisotropy energy of free PtCo and IrCo dimers relative to the easy direction parallel to the dimer axis is coupled to a strong anisotropy of the orbital magnetic moments of the Co atom for both dimers, and also on the Ir atom in IrCo. In contrast the PtFe dimer shows a weak perpendicular anisotropy and only small spin and orbital anisotropies of opposite sign on the two atoms. For dimers supported on graphene, the strong binding within the dimer and the stronger interaction of the 3d atom with the substrate stabilizes an upright geometry. Spin and orbital moments on the 3d atom are strongly quenched, but due to the weaker binding within the dimer the properties of the 5d atom are more free-atom-like with increased spin and orbital moments. The changes in the magnetic moment are reflected in the structure of the electronic eigenstates near the Fermi level, for all three dimers the easy magnetic direction is now parallel to the dimer axis and perpendicular to the graphene layer. The already very large magnetic anisotropy energy (MAE) of IrCo is further enhanced by the interaction with the support, the MAE of PtFe changes sign, and that of the PtCo dimer is reduced. These changes are discussed in relation to the relativistic electronic structure of free and supported dimers and it is demonstrated that the existence of a partially occupied quasi-degenerate state at the Fermi level favors the formation of a large magnetic anisotropy.

Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3.

PubMed

Diehl, Carl; Engström, Olof; Delaine, Tamara; Håkansson, Maria; Genheden, Samuel; Modig, Kristofer; Leffler, Hakon; Ryde, Ulf; Nilsson, Ulf J; Akke, Mikael

2010-10-20

Rational drug design is predicated on knowledge of the three-dimensional structure of the protein-ligand complex and the thermodynamics of ligand binding. Despite the fundamental importance of both enthalpy and entropy in driving ligand binding, the role of conformational entropy is rarely addressed in drug design. In this work, we have probed the conformational entropy and its relative contribution to the free energy of ligand binding to the carbohydrate recognition domain of galectin-3. Using a combination of NMR spectroscopy, isothermal titration calorimetry, and X-ray crystallography, we characterized the binding of three ligands with dissociation constants ranging over 2 orders of magnitude. (15)N and (2)H spin relaxation measurements showed that the protein backbone and side chains respond to ligand binding by increased conformational fluctuations, on average, that differ among the three ligand-bound states. Variability in the response to ligand binding is prominent in the hydrophobic core, where a distal cluster of methyl groups becomes more rigid, whereas methyl groups closer to the binding site become more flexible. The results reveal an intricate interplay between structure and conformational fluctuations in the different complexes that fine-tunes the affinity. The estimated change in conformational entropy is comparable in magnitude to the binding enthalpy, demonstrating that it contributes favorably and significantly to ligand binding. We speculate that the relatively weak inherent protein-carbohydrate interactions and limited hydrophobic effect associated with oligosaccharide binding might have exerted evolutionary pressure on carbohydrate-binding proteins to increase the affinity by means of conformational entropy.

Spin-Controlled Conductivity in a Thiophene-Functionalized Iron-Bis(dicarbollide)

NASA Astrophysics Data System (ADS)

Beach, Benjamin; Sauriol, Dustin; Derosa, Pedro

2016-04-01

The relationship between spin state and conductivity is studied for a thiophene-functionalized iron(III)-bis(dicarbollide) with one or two thiophenes at each end of the cage. Iron has a high ground state spin that can be adjusted by external electromagnetic fields to produce different magnetic states. The hypothesis explored here is that changes in the spin state of these Fe-containing molecules can lead to significant changes in molecular conductivity. Two examples of the possible application of such spin-dependent conductivity are its use as a molecular switch, the basic building block in digital logic, or as a memory bit. The molecules were first optimized using the Becke-3 Lee-Yang-Parr functional (B3LYP) with the 6-31G(d) basis set. A relaxed molecular geometry at each spin state was then placed between gold electrodes to conduct spin-polarized electron transport calculations with the density functional theory/non-equilibrium Green's functions formalism. The revised Perdew-Burke-Ernzerhf solids exchange-correlation functional (PBES) with double zeta polarized basis set was used. The result of these calculations show that the conductivity increases with the spin state. The cage structure is shown to exhibit fully delocalized molecular orbitals (MOs) appropriate for high conductivity and thus, in this system, the conductivity depends on the position of the MOs relative to the Fermi level. Minority spins are responsible for the conductivity of the doublet spin state while majority spins dominate for the quartet and sextet spin states as they are found closer to the Fermi level when they are occupied. Energy calculations predict a difference in energy between the more and the less conductive spin states (sextet and doublet respectively) that is 15-20 times greater than the thermal energy, which would imply stability at room temperature; however, the energy difference is sufficiently small that transitions between spin states can be induced.

Spin transfer torque in antiferromagnetic spin valves: From clean to disordered regimes

NASA Astrophysics Data System (ADS)

Saidaoui, Hamed Ben Mohamed; Manchon, Aurelien; Waintal, Xavier

2014-05-01

Current-driven spin torques in metallic spin valves composed of antiferromagnets are theoretically studied using the nonequilibrium Green's function method implemented on a tight-binding model. We focus our attention on G-type and L-type antiferromagnets in both clean and disordered regimes. In such structures, spin torques can either rotate the magnetic order parameter coherently (coherent torque) or compete with the internal antiferromagnetic exchange (exchange torque). We show that, depending on the symmetry of the spin valve, the coherent and exchange torques can either be in the plane, ∝n×(q×n) or out of the plane ∝n×q, where q and n are the directions of the order parameter of the polarizer and the free antiferromagnetic layers, respectively. Although disorder conserves the symmetry of the torques, it strongly reduces the torque magnitude, pointing out the need for momentum conservation to ensure strong spin torque in antiferromagnetic spin valves.

Bipolar magnetic semiconductor in silicene nanoribbons

NASA Astrophysics Data System (ADS)

Farghadan, Rouhollah

2017-08-01

A theoretical study was presented on generation of spin polarization in silicene nanoribbons using the single-band tight-binding approximation and the non-equilibrium Green's function formalism. We focused on the effect of electric and exchange magnetic fields on the spin-filter capabilities of zigzag-edge silicene nanoribbons in the presence of the intrinsic spin-orbit interaction. The results show that a robust bipolar magnetic semiconductor with controllable spin-flip and spin-conserved gaps can be obtained when exchange magnetic and electric field strengths are both larger than the intrinsic spin-orbit interaction. Therefore, zigzag silicene nanoribbons could act as bipolar and perfect spin filter devices with a large spin-polarized current and a reversible spin polarization in the vicinity of the Fermi energy. We also investigated the effect of edge roughness and found that the bipolar magnetic semiconductor features are robust against edge disorder in silicene nanoribbon junctions. These results may be useful in multifunctional spin devices based on silicene nanoribbons.

Local nature of impurity induced spin-orbit torques

NASA Astrophysics Data System (ADS)

Nikolaev, Sergey; Kalitsov, Alan; Chshiev, Mairbec; Mryasov, Oleg

Spin-orbit torques are of a great interest due to their potential applications for spin electronics. Generally, it originates from strong spin orbit coupling of heavy 4d/5d elements and its mechanism is usually attributed either to the Spin Hall effect or Rashba spin-orbit coupling. We have developed a quantum-mechanical approach based on the non-equilibrium Green's function formalism and tight binding Hamiltonian model to study spin-orbit torques and extended our theory for the case of extrinsic spin-orbit coupling induced by impurities. For the sake of simplicity, we consider a magnetic material on a two dimensional lattice with a single non-magnetic impurity. However, our model can be easily extended for three dimensional layered heterostructures. Based on our calculations, we present the detailed analysis of the origin of local spin-orbit torques and persistent charge currents around the impurity, that give rise to spin-orbit torques even in equilibrium and explain the existence of anisotropy.

Sublethal effects of four insecticides on folding and spinning behavior in the rice leaffolder, Cnaphalocrocis medinalis (Guenée) (Lepidoptera: Pyralidae).

PubMed

Yang, Yajun; Wang, Caiyun; Xu, Hongxing; Lu, Zhongxian

2018-03-01

The rice leaffolder, Cnaphalocrocis medinalis, is an important rice pest. The sublethal effects of chlorpyrifos, chlorantraniliprole, emamectin benzoate and spinosad were investigated on the folding and spinning behaviors of third- to fifth-instar C. medinalis larvae (L3 - L5) after insecticidal exposure of the second instar. A 25% lethal concentration (LC 25 ) of chlorpyrifos prolonged the leaf selection time of L5, and reduced the number of binds per primary fold for L4 and L5. An LC 10 of chlorantraniliprole reduced the number of binds per primary fold for L4 and increased the number of head swings per bind for L5. An LC 10 of emamectin benzoate shortened the primary fold length for L5 and decreased the number of head swings per primary fold for L3 and L4 and the number of head swings per bind for L3, while an LC 25 of emamectin benzoate shortened the fold length per 24 h for L5 and folding time for L3. An LC 10 of spinosad lowered the fold length per 24 h and the number of head swings for L5. An LC 25 of spinosad prolonged leaf selection time, and decreased primary fold length, binds per primary fold, binds per fold and fold length per 24 h in L5. Emamectin benzoate and spinosad exerted stronger sublethal effects on the folding and spinning behavior of C. medinalis than chlorpyrifos and chlorantraniliprole. These results provide better understanding of the sublethal effects of interactions of insecticides on C. medinalis. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

A missense allele of KARRIKIN-INSENSITIVE2 impairs ligand-binding and downstream signaling in Arabidopsis thaliana.

PubMed

Lee, Inhye; Kim, Kuglae; Lee, Sumin; Lee, Seungjun; Hwang, Eunjin; Shin, Kihye; Kim, Dayoung; Choi, Jungki; Choi, Hyunmo; Cha, Jeong Seok; Kim, Hoyoung; Lee, Rin-A; Jeong, Suyeong; Kim, Jeongsik; Kim, Yumi; Nam, Hong Gil; Park, Soon-Ki; Cho, Hyun-Soo; Soh, Moon-Soo

2018-06-27

A smoke-derived compound, karrikin (KAR), and an endogenous but as yet unidentified KARRIKIN INSENSITIVE2 (KAI2) ligand (KL) have been identified as chemical cues in higher plants that impact on multiple aspects of growth and development. Genetic screening of light-signaling mutants in Arabidopsis thaliana has identified a mutant designated as ply2 (pleiotropic long hypocotyl2) that has pleiotropic light-response defects. In this study, we used positional cloning to identify the molecular lesion of ply2 as a missense mutation of KAI2/HYPOSENSITIVE TO LIGHT, which causes a single amino acid substitution, Ala219Val. Physiological analysis and genetic epistasis analysis with the KL-signaling components MORE AXILLARY GROWTH2 (MAX2) and SUPPRESSOR OF MAX2 1 suggested that the pleiotropic phenotypes of the ply2 mutant can be ascribed to a defect in KL-signaling. Molecular and biochemical analyses revealed that the mutant KAI2ply2 protein is impaired in its ligand-binding activity. In support of this conclusion, X-ray crystallography studies suggested that the KAI2ply2 mutation not only results in a narrowed entrance gate for the ligand but also alters the structural flexibility of the helical lid domains. We discuss the structural implications of the Ala219 residue with regard to ligand-specific binding and signaling of KAI2, together with potential functions of KL-signaling in the context of the light-regulatory network in Arabidopsis thaliana.

ETHYLENE RESPONSE FACTOR 96 positively regulates Arabidopsis resistance to necrotrophic pathogens by direct binding to GCC elements of jasmonate - and ethylene-responsive defence genes.

PubMed

Catinot, Jérémy; Huang, Jing-Bo; Huang, Pin-Yao; Tseng, Min-Yuan; Chen, Ying-Lan; Gu, Shin-Yuan; Lo, Wan-Sheng; Wang, Long-Chi; Chen, Yet-Ran; Zimmerli, Laurent

2015-12-01

The ERF (ethylene responsive factor) family is composed of transcription factors (TFs) that are critical for appropriate Arabidopsis thaliana responses to biotic and abiotic stresses. Here we identified and characterized a member of the ERF TF group IX, namely ERF96, that when overexpressed enhances Arabidopsis resistance to necrotrophic pathogens such as the fungus Botrytis cinerea and the bacterium Pectobacterium carotovorum. ERF96 is jasmonate (JA) and ethylene (ET) responsive and ERF96 transcripts accumulation was abolished in JA-insensitive coi1-16 and in ET-insensitive ein2-1 mutants. Protoplast transactivation and electrophoresis mobility shift analyses revealed that ERF96 is an activator of transcription that binds to GCC elements. In addition, ERF96 mainly localized to the nucleus. Microarray analysis coupled to chromatin immunoprecipitation-PCR of Arabidopsis overexpressing ERF96 revealed that ERF96 enhances the expression of the JA/ET defence genes PDF1.2a, PR-3 and PR-4 as well as the TF ORA59 by direct binding to GCC elements present in their promoters. While ERF96-RNAi plants demonstrated wild-type resistance to necrotrophic pathogens, basal PDF1.2 expression levels were reduced in ERF96-silenced plants. This work revealed ERF96 as a key player of the ERF network that positively regulates the Arabidopsis resistance response to necrotrophic pathogens. © 2015 John Wiley & Sons Ltd.

Deletion of the steroid-binding domain of the human androgen receptor gene in one family with complete androgen insensitivity syndrome: Evidence for further genetic heterogeneity in this syndrome

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

Brown, T.R.; Lubahn, D.B.; Wilson, E.M.

1988-11-01

The cloning of a cDNA for the human androgen receptor gene has resulted in the availability for cDNA probes that span various parts of the gene, including the entire steroid-binding domain and part of the DNA-binding domain, as well as part of the 5' region of the gene. The radiolabeled probes were used to screen for androgen receptor mutations on Southern blots prepared by restriction endonuclease digestion of genomic DNA from human subjects with complete androgen insensitivity syndrome (AIS). In this investigation, the authors considered only patients presenting complete AIS and with the androgen receptor (-) form as the mostmore » probably subjects to show a gene deletion. One subject from each of six unrelated families with the receptor (-) form of complete AIS and 10 normal subjects were studied. In the 10 normal subjects and in 5 of the 6 patients, identical DNA restriction fragment patterns were observed with EcoRI and BamHI. Analysis of other members of this family confirmed the apparent gene deletion. The data provide direct proof that complete AIS in some families can result from a deletion of the androgen receptor structural gene. However, other families do not demonstrate such a deletion, suggesting that point mutations may also result in the receptor (-) form of complete AIS, adding further to the genetic heterogeneity of this syndrome.« less

Dynamical Reduction of the Dimensionality of Exchange Interactions and the "Spin-Liquid" Phase of κ-(BEDT-TTF)_{2}X.

PubMed

Powell, B J; Kenny, E P; Merino, J

2017-08-25

We show that the anisotropy of the effective spin model for the dimer Mott insulator phase of κ-(BEDT-TTF)_{2}X salts is dramatically different from that of the underlying tight-binding model. Intradimer quantum interference results in a model of coupled spin chains, where frustrated interchain interactions suppress long-range magnetic order. Thus, we argue, the "spin liquid" phase observed in some of these materials is a remnant of the Tomonaga-Luttinger physics of a single chain. This is consistent with previous experiments and resolves some outstanding puzzles.

Interfacial spin-filter assisted spin transfer torque effect in Co/BeO/Co magnetic tunnel junction

NASA Astrophysics Data System (ADS)

Tang, Y.-H.; Chu, F.-C.

2015-03-01

The first-principles calculation is employed to demonstrate the spin-selective transport properties and the non-collinear spin-transfer torque (STT) effect in the newly proposed Co/BeO/Co magnetic tunnel junction. The subtle spin-polarized charge transfer solely at O/Co interface gives rise to the interfacial spin-filter (ISF) effect, which can be simulated within the tight binding model to verify the general expression of STT. This allows us to predict the asymmetric bias behavior of non-collinear STT directly via the interplay between the first-principles calculated spin current densities in collinear magnetic configurations. We believe that the ISF effect, introduced by the combination between wurtzite-BeO barrier and the fcc-Co electrode, may open a new and promising route in semiconductor-based spintronics applications.

Thermal transport in topological-insulator-based superconducting hybrid structures with mixed singlet and triplet pairing states.

PubMed

Li, Hai; Zhao, Yuan Yuan

2017-11-22

In the framework of the Bogoliubov-de Gennes equation, we investigate the thermal transport properties in topological-insulator-based superconducting hybrid structures with mixed spin-singlet and spin-triplet pairing states, and emphasize the different manifestations of the spin-singlet and spin-triplet pairing states in the thermal transport signatures. It is revealed that the temperature-dependent differential thermal conductance strongly depends on the components of the pairing state, and the negative differential thermal conductance only occurs in the spin-singlet pairing state dominated regime. It is also found that the thermal conductance is profoundly sensitive to the components of the pairing state. In the spin-singlet pairing state controlled regime, the thermal conductance obviously oscillates with the phase difference and junction length. With increasing the proportion of the spin-triplet pairing state, the oscillating characteristic of the thermal conductance fades out distinctly. These results suggest an alternative route for distinguishing the components of pairing states in topological-insulator-based superconducting hybrid structures.

Magnetic Field Dependence of Excitations Near Spin-Orbital Quantum Criticality

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Thermoelectronic transport through spin-crossover single molecule Fe[(H2Bpz2)2bipy

NASA Astrophysics Data System (ADS)

Liu, N.; Zhu, L.; Yao, K. L.

2018-04-01

By means of density functional theory combined with the method of Keldysh nonequilibrium Green’s function, the thermal transport properties of high- and low-spin states of mononuclear FeII molecules with spin-crossover characteristics are studied. It is found that the high-spin molecular junction has a larger current than the low-spin one, producing thermally-induced switching effect. Furthermore, for high spin state molecule, the spin-up thermo-current is strongly blocked, thus achieving a pure thermo spin current. The enhanced Seebeck coefficient and the figure of merit value of high-spin state indicate that it is an ideal candidate for thermoelectric applications.

Gibberellin Receptor GID1: Gibberellin Recognition and Molecular Evolution

NASA Astrophysics Data System (ADS)

Kato, Hiroaki; Sato, Tomomi; Ueguchi-Tanaka, Miyako

Gibberellins (GAs) are phytohormones essential for many developmental processes in plants. We analyzed the crystal structure of a nuclear GA receptor, GIBBERELLIN INSENSITIVE DWARF 1 (GID1) from Oryza sativa. As it was proposed from the sequence similarity, the overall structure of GID1 shows an α/β-hydrolase fold similar to that of the hormone-sensitive lipases (HSLs) except for an amino-terminal lid. The GA-binding site corresponds to the substrate-binding site of HSLs. Almost residues assigned for GA binding showed very little or no activity when they were replaced with Ala. The substitution of the residues corresponding to those of the lycophyte GID1s caused an increase in the binding affinity for GA34, a 2β-hydroxylated GA4. These findings indicate that GID1 originated from HSL and was tinkered to have the specificity for bioactive GAs in the course of plant evolution.

The quantitative and functional relation between insulin-like growth factor-I (IGF) and IGF-binding proteins during human osteoarthritis.

PubMed

Morales, Teresa I

2008-04-01

A previous hypothesis stated that during osteoarthritis (OA) increased insulin-like growth factor (IGF) binding proteins (IGFBPs) sequester IGFs and limit their access to the cell. The objective of this article was to test this by: (1) quantifying IGF and IGFBP-3 as well as their ratios in human OA cartilages, and (2) measuring the metabolic responses of diseased cartilage to IGF-I and its IGFBP-insensitive analogs. Knee or hip OA cartilages were staged for OA by histology. Cartilage slices were either extracted for assays of IGF proteins, or maintained intact as organ cultures. Proteoglycan (PG) metabolism +/- IGFs was measured by use of the (35)S-sulfate precursor. IGFBP-3 (ng/mg protein) was weakly correlated with OA score by regression analysis (R(2) = 0.122; p = 0.040; n = 35). IGF-I (ng/mg protein) was constant across all OA groups (ANOVA; p = .428, n = 18) and the IGF-I/IGFBP-3 ratios were > 1 in most samples. All OA cartilages responded to hrIGF-I by increasing PG synthesis [average 2.29-fold +/- 0.55 (+/-SD) at saturation, n = 12] irrespective of OA score. The des (1-3) IGF-I analog (which lacks the three N-terminal amino acids) had similar maximal effects (average 2.23-fold stimulation +/- 0.71, n = 10), but it was more effective in two out of three samples at suboptimal doses. The effect of hrIGF-I, des (1-3) IGF-I, or the B-chain analog on degradation was minimal. In summary, catabolism was insensitive to IGF-I, and this was probably not due to IGFBPs. By contrast, IGF-I exerted a robust stimulation of anabolism at sufficiently high doses, even though IGFBPs could tone down the ligand effect at low doses. (c) 2007 Orthopaedic Research Society. Published by Wiley Periodicals, Inc.

Glutamate 90 at the Luminal Ion Gate of Sarcoplasmic Reticulum Ca2+-ATPase Is Critical for Ca2+ Binding on Both Sides of the Membrane*

PubMed Central

Clausen, Johannes D.; Andersen, Jens Peter

2010-01-01

The roles of Ser72, Glu90, and Lys297 at the luminal ends of transmembrane helices M1, M2, and M4 of sarcoplasmic reticulum Ca2+-ATPase were examined by transient and steady-state kinetic analysis of mutants. The dependence on the luminal Ca2+ concentration of phosphorylation by Pi (“Ca2+ gradient-dependent E2P formation”) showed a reduction of the apparent affinity for luminal Ca2+ in mutants with alanine or leucine replacement of Glu90, whereas arginine replacement of Glu90 or Ser72 allowed E2P formation from Pi even at luminal Ca2+ concentrations much too small to support phosphorylation in wild type. The latter mutants further displayed a blocked dephosphorylation of E2P and an increased rate of conversion of the ADP-sensitive E1P phosphoenzyme intermediate to ADP-insensitive E2P as well as insensitivity of the E2·BeF3− complex to luminal Ca2+. Altogether, these findings, supported by structural modeling, indicate that the E2P intermediate is stabilized in the mutants with arginine replacement of Glu90 or Ser72, because the positive charge of the arginine side chain mimics Ca2+ occupying a luminally exposed low affinity Ca2+ site of E2P, thus identifying an essential locus (a “leaving site”) on the luminal Ca2+ exit pathway. Mutants with alanine or leucine replacement of Glu90 further displayed a marked slowing of the Ca2+ binding transition as well as slowing of the dissociation of Ca2+ from Ca2E1 back toward the cytoplasm, thus demonstrating that Glu90 is also critical for the function of the cytoplasmically exposed Ca2+ sites on the opposite side of the membrane relative to where Glu90 is located. PMID:20421308

Direct comparison of current-induced spin polarization in topological insulator Bi2Se3 and InAs Rashba states

DOE PAGES

Li, C. H.; van ‘t Erve, O. M. J.; Rajput, S.; ...

2016-11-17

Three-dimensional topological insulators (TIs) exhibit time-reversal symmetry protected, linearly dispersing Dirac surface states with spin–momentum locking. Band bending at the TI surface may also lead to coexisting trivial two-dimensional electron gas (2DEG) states with parabolic energy dispersion. A bias current is expected to generate spin polarization in both systems, although with different magnitude and sign. Here we compare spin potentiometric measurements of bias current-generated spin polarization in Bi2Se3(111) where Dirac surface states coexist with trivial 2DEG states, and in InAs(001) where only trivial 2DEG states are present. We observe spin polarization arising from spin–momentum locking in both cases, with oppositemore » signs of the measured spin voltage. We present a model based on spin dependent electrochemical potentials to directly derive the sign expected for the Dirac surface states, and show that the dominant contribution to the current-generated spin polarization in the TI is from the Dirac surface states.« less

A half-century of studies of growth hormone insensitivity/Laron syndrome: A historical perspective.

PubMed

Rosenbloom, Arlan L

2016-06-01

A growth hormone (GH) dependent substance responsible for sulfate uptake by costal cartilage of hypophysectomized rats, labeled sulfation factor, was reported in 1957. In 1962 the radioimmunoassay for GH was described. The clinical picture of severe GH deficiency but with high serum concentrations of GH was reported in 3 siblings in 1966 and followed by a 1968 report of 22 patients belonging to 14 consanguineous oriental Jewish families in Israel. Defective sulfation factor generation was demonstrated in 15 of these individuals and in a 1971 report; FFA response to IV GH and growth response to GH injections suggested competitive saturation of peripheral tissue receptors by an abnormal GH. However, studies published in 1973 demonstrated normal fractionation of their circulating GH, and normal binding of GH from 22 patients to various antisera used for radioimmunoassay. In 1976, the Israeli investigators reported that circulating GH from 7 patients reacted normally in the recently developed radioreceptor assay for GH. In 1984, using hepatic microsome pellets, they demonstrated that the defect was a failure of GH binding to receptors. Characterization of the human GH receptor (GHR) gene, reported in 1989, included the initial description of a genetic defect of the GHR in 2 of 9 Israeli patients. At about the same time began the identification in Ecuador of what was to become the largest population of GH insensitivity in the world, ~100 individuals, and the only substantial population with a common mutation of the GH receptor. Treatment studies with recombinant IGF-I began in 1990. Growth response was modest compared to that of GH treated GH deficient subjects. The spectrum of GH insensitivity has expanded beyond GH receptor deficiency to include postreceptor abnormalities: IGF-I gene mutation (1996); IGF-I receptor mutation (2003); signal transducer and activator of transcription 5b mutation (2003); and mutation of the GH-dependent acid labile subunit (2004). Rare conditions of GH insensitivity caused by GH receptor and postreceptor abnormalities have provided insights into the processes of growth, body composition, and metabolism. Copyright © 2015 Elsevier Ltd. All rights reserved.

Correlations and Werner states in finite spin linear arrays

NASA Astrophysics Data System (ADS)

Wells, P. R.; Chaves, C. M.; d'Albuquerque e Castro, J.; Koiller, Belita

2013-10-01

Pairwise quantum correlations in the ground state of an N-spins antiferromagnetic Heisenberg chain are investigated. By varying the exchange coupling between two neighboring sites, it is possible to reversibly drive spins from entangled to disentangled states. For even N, the two-spin density matrix is written in the form of a Werner state, allowing identification of its single parameter with the usual spin-spin correlation function. The N = 4 chain is identified as a promising system for practical demonstrations of non-classical correlations and the realization of Werner states in familiar condensed matter systems. Fabrication and measurement ingredients are within current capabilities.

Spin State of Co3+ Ions in Layered GdBaCo2O5.5 Cobaltite in the Paramagnetic Phase

NASA Astrophysics Data System (ADS)

Solin, N. I.; Naumov, S. V.; Telegin, S. V.

2018-04-01

A new scheme interpreting the changes in the spin state of Co3+ ions in GdBaCo2O5.5 in the course of the metal-insulator transition is proposed. The transition occurs gradually within a wide ( 100 K) temperature range. The changes in the spin state of Co3+ ions are revealed using the data on the linear thermal expansion. In the metallic state, less than one-half of Co3+ ions are in the high-spin (HS, S = 2) state in octahedra, whereas the remaining ions are in the low-spin (LS, S = 0) state. The transition to the nonmetallic state occurs owing to the transformation of the HS state to the LS state in octahedra and to the transformation of some part of LS Co3+ in pyramids to the intermediate-spin (IS, S = 1) state.

Mitogen-activated protein kinase kinase 1/extracellular signal-regulated kinase (MEK-1/ERK) inhibitors sensitize reduced glucocorticoid response mediated by TNF{alpha} in human epidermal keratinocytes (HaCaT)

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

Onda, Kenji; Nagashima, Masahiro; Kawakubo, Yo

2006-12-08

Glucocorticoids (GCs) are essential drugs administered topically or systematically for the treatment of autoimmune skin diseases such as pemphigus. However, a certain proportion of patients does not respond well to GCs. Although studies on the relationship between cytokines and GC insensitivity in local tissues have attracted attention recently, little is known about the underlying mechanism(s) for GC insensitivity in epidermal keratinocytes. Here, we report that tumor necrosis factor (TNF) {alpha} reduces GC-induced transactivation of endogenous genes as well as a reporter plasmid which contains GC responsive element (GRE) in human epidermal keratinocyte cells (HaCaT). The GC insensitivity by TNF{alpha} wasmore » not accompanied by changes in mRNA expressions of GR isoforms ({alpha} or {beta}). However, we observed that mitogen-activated protein kinase kinase-1/extracellular signal-regulated kinase (MEK-1/ERK) inhibitors (PD98059 and U0126) significantly sensitized the GC-induced transactivation of anti-inflammatory genes (glucocorticoid-induced leucine zipper (GILZ) and mitogen-activated protein kinase phosphatase (MKP)-1) and FK506 binding protein (FKBP) 51 gene in the presence of TNF{alpha}. Additionally, we observed that TNF{alpha} reduced prednisolone (PSL)-dependent nuclear translocation of GR, which was restored by pre-treatment of MEK-1 inhibitors. This is the first study demonstrating a role of the MEK-1/ERK cascade in TNF{alpha}-mediated GC insensitivity. Our data suggest that overexpression of TNF{alpha} leads to topical GC insensitivity by reducing GR nuclear translocation in keratinocytes, and our findings also suggest that inhibiting the MEK-1/ERK cascade may offer a therapeutic potential for increasing GC efficacy in epidermis where sufficient inflammatory suppression is required.« less

Mitogen-activated protein kinase kinase 1/extracellular signal-regulated kinase (MEK-1/ERK) inhibitors sensitize reduced glucocorticoid response mediated by TNFalpha in human epidermal keratinocytes (HaCaT).

PubMed

Onda, Kenji; Nagashima, Masahiro; Kawakubo, Yo; Inoue, Shota; Hirano, Toshihiko; Oka, Kitaro

2006-12-08

Glucocorticoids (GCs) are essential drugs administered topically or systematically for the treatment of autoimmune skin diseases such as pemphigus. However, a certain proportion of patients does not respond well to GCs. Although studies on the relationship between cytokines and GC insensitivity in local tissues have attracted attention recently, little is known about the underlying mechanism(s) for GC insensitivity in epidermal keratinocytes. Here, we report that tumor necrosis factor (TNF) alpha reduces GC-induced transactivation of endogenous genes as well as a reporter plasmid which contains GC responsive element (GRE) in human epidermal keratinocyte cells (HaCaT). The GC insensitivity by TNFalpha was not accompanied by changes in mRNA expressions of GR isoforms (alpha or beta). However, we observed that mitogen-activated protein kinase kinase-1/extracellular signal-regulated kinase (MEK-1/ERK) inhibitors (PD98059 and U0126) significantly sensitized the GC-induced transactivation of anti-inflammatory genes (glucocorticoid-induced leucine zipper (GILZ) and mitogen-activated protein kinase phosphatase (MKP)-1) and FK506 binding protein (FKBP) 51 gene in the presence of TNFalpha. Additionally, we observed that TNFalpha reduced prednisolone (PSL)-dependent nuclear translocation of GR, which was restored by pre-treatment of MEK-1 inhibitors. This is the first study demonstrating a role of the MEK-1/ERK cascade in TNFalpha-mediated GC insensitivity. Our data suggest that overexpression of TNFalpha leads to topical GC insensitivity by reducing GR nuclear translocation in keratinocytes, and our findings also suggest that inhibiting the MEK-1/ERK cascade may offer a therapeutic potential for increasing GC efficacy in epidermis where sufficient inflammatory suppression is required.

Mutual information of optical communication in phase-conjugating Gaussian channels

NASA Astrophysics Data System (ADS)

Schäfermeier, Clemens; Andersen, Ulrik L.

2018-03-01

In all practical communication channels, the code word consists of Gaussian states and the measurement strategy is often a Gaussian detector such as homodyning or heterodyning. We investigate the communication performance using a phase-conjugated alphabet and joint Gaussian detection in a phase-insensitive amplifying channel. We find that a communication scheme consisting of a phase-conjugating alphabet of coherent states and a joint detection strategy significantly outperforms a standard coherent-state strategy based in individual detection. Moreover, we show that the performance can be further enhanced by using entanglement and that the performance is completely independent of the gain of the phase-insensitively amplifying channel.

Substitution and protonation effects on spin-spin coupling constants in prototypical aromatic rings: C6H6, C5H5N and C5H5P.

PubMed

Del Bene, Janet E; Elguero, José

2006-08-01

Ab initio equation-of-motion coupled cluster calculations have been carried out to evaluate one-, two-, and three-bond 13C-13C, 15N-13C, 31P-13C coupling constants in benzene, pyridine, pyridinium, phosphinine, and phosphininium. The introduction of N or P heteroatoms into the aromatic ring not only changes the magnitudes of the corresponding X-C coupling constants (J, for X = C, N, or P) but also the signs and magnitudes of corresponding reduced coupling constants (K). Protonation of the heteroatoms also produces dramatic changes in coupling constants and, by removing the lone pair of electrons from the sigma-electron framework, leads to the same signs for corresponding reduced coupling constants for benzene, pyridinium, and phosphininium. C-C coupling constants are rather insensitive to the presence of the heteroatoms and protonation. All terms that contribute to the total coupling constant (except for the diamagnetic spin-orbit (DSO) term) must be computed if good agreement with experimental data is to be obtained. Copyright 2006 John Wiley & Sons, Ltd.

A novel copper(II) coordination at His186 in full-length murine prion protein

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

Watanabe, Yasuko; Hiraoka, Wakako; Igarashi, Manabu

2010-04-09

To explore Cu(II) ion coordination by His{sup 186} in the C-terminal domain of full-length prion protein (moPrP), we utilized the magnetic dipolar interaction between a paramagnetic metal, Cu(II) ion, and a spin probe introduced in the neighborhood of the postulated binding site by the spin labeling technique (SDSL technique). Six moPrP mutants, moPrP(D143C), moPrP(Y148C), moPrP(E151C), moPrP(Y156C), moPrP(T189C), and moPrP(Y156C,H186A), were reacted with a methane thiosulfonate spin probe and a nitroxide residue (R1) was created in the binding site of each one. Line broadening of the ESR spectra was induced in the presence of Cu(II) ions in moPrP(Y148R1), moPrP(Y151R1), moPrP(Y156R1), andmore » moPrP(T189R1) but not moPrP(D143R1). This line broadening indicated the presence of electron-electron dipolar interaction between Cu(II) and the nitroxide spin probe, suggesting that each interspin distance was within 20 A. The interspin distance ranges between Cu(II) and the spin probes of moPrP(Y148R1), moPrP(Y151R1), moPrP(Y156R1), and moPrP(T189R1) were estimated to be 12.1 A, 18.1 A, 10.7 A, and 8.4 A, respectively. In moPrP(Y156R1,H186A), line broadening between Cu(II) and the spin probe was not observed. These results suggest that a novel Cu(II) binding site is involved in His186 in the Helix2 region of the C-terminal domain of moPrP{sup C}.« less

Long tailed trions in monolayer MoS2: Temperature dependent asymmetry and resulting red-shift of trion photoluminescence spectra.

PubMed

Christopher, Jason W; Goldberg, Bennett B; Swan, Anna K

2017-10-25

Monolayer molybdenum disulfide (MoS 2 ) has emerged as a model system for studying many-body physics because the low dimensionality reduces screening leading to tightly bound states stable at room temperature. Further, the many-body states possess a pseudo-spin degree of freedom that corresponds with the two direct-gap valleys of the band structure, which can be optically manipulated. Here we focus on one bound state, the negatively charged trion. Unlike excitons, trions can radiatively decay with non-zero momentum by kicking out an electron, resulting in an asymmetric trion photoluminescence (PL) peak with a long low-energy tail and peak position that differs from the zero momentum trion energy. The asymmetry of the trion PL peak and resulting peak red-shift depends both on the trion size and a temperature-dependent contribution. Ignoring the trion asymmetry will result in over estimating the trion binding energy by nearly 20 meV at room temperature. We analyze the temperature-dependent PL to reveal the effective trion size, consistent with the literature, and the temperature dependence of the band gap and spin-orbit splitting of the valence band. This is the first time the temperature-dependence of the trion PL has been analyzed with such detail in any system.

High efficiency spin-valve and spin-filter in a doped rhombic graphene quantum dot device

NASA Astrophysics Data System (ADS)

Silva, P. V.; Saraiva-Souza, A.; Maia, D. W.; Souza, F. M.; Filho, A. G. Souza; Meunier, V.; Girão, E. C.

2018-04-01

Spin-polarized transport through a rhombic graphene quantum dot (rGQD) attached to armchair graphene nanoribbon (AGNR) electrodes is investigated by means of the Green's function technique combined with single-band tight-binding (TB) approach including a Hubbard-like term. The Hubbard repulsion was included within the mean-field approximation. Compared to anti-ferromagnetic (AFM), we show that the ferromagnetic (FM) ordering of the rGQD corresponds to a smaller bandgap, thus resulting in an efficient spin injector. As a consequence, the electron transport spectrum reveals a spin valve effect, which is controlled by doping with B/N atoms creating a p-n-type junction. The calculations point out that such systems can be used as spin-filter devices with efficiency close to a 100 % .

Observation of quantum entanglement between a photon and a single electron spin confined to an InAs quantum dot

NASA Astrophysics Data System (ADS)

Schaibley, John; Burgers, Alex; McCracken, Greg; Duan, Luming; Berman, Paul; Steel, Duncan; Bracker, Allan; Gammon, Daniel; Sham, Lu

2013-03-01

A single electron spin confined to a single InAs quantum dot (QD) can serve as a qubit for quantum information processing. By utilizing the QD's optically excited trion states in the presence of an externally applied magnetic field, the QD spin can be rapidly initialized, manipulated and read out. A key resource for quantum information is the ability to entangle distinct QD spins. One approach relies on intermediate spin-photon entanglement to mediate the entanglement between distant QD spin qubits. We report a demonstration of quantum entanglement between a photon's polarization state and the spin state of a single electron confined to a single QD. Here, the photon is spontaneously emitted from one of the QD's trion states. The emitted photon's polarization along the detection axis is entangled with the resulting spin state of the QD. By performing projective measurements on the photon's polarization state and correlating these measurements with the state of the QD spin in two different bases, we obtain a lower bound on the entanglement fidelity of 0.59 (after background correction). The fidelity bound is limited almost entirely by the timing resolution of our single photon detector. The spin-photon entanglement generation rate is 3 ×103 s-1. Supported by: NSF, MURI, AFOSR, DARPA, ARO.

Isolation, Characterization and Lipid-Binding Properties of the Recalcitrant FtsA Division Protein from Escherichia coli

PubMed Central

Zorrilla, Silvia; Reija, Belén; Alfonso, Carlos; Mingorance, Jesús; Rivas, Germán; Jiménez, Mercedes

2012-01-01

We have obtained milligram amounts of highly pure Escherichia coli division protein FtsA from inclusion bodies with an optimized purification method that, by overcoming the reluctance of FtsA to be purified, surmounts a bottleneck for the analysis of the molecular basis of FtsA function. Purified FtsA is folded, mostly monomeric and interacts with lipids. The apparent affinity of FtsA binding to the inner membrane is ten-fold higher than to phospholipids, suggesting that inner membrane proteins could modulate FtsA-membrane interactions. Binding of FtsA to lipids and membranes is insensitive to ionic strength, indicating that a net contribution of hydrophobic interactions is involved in the association of FtsA to lipid/membrane structures. PMID:22761913

Spin polarized and density modulated phases in symmetric electron-electron and electron-hole bilayers.

PubMed

Kumar, Krishan; Moudgil, R K

2012-10-17

We have studied symmetric electron-electron and electron-hole bilayers to explore the stable homogeneous spin phase and the feasibility of inhomogeneous charge-/spin-density ground states. The former is resolved by comparing the ground-state energies in states of different spin polarizations, while the latter is resolved by searching for a divergence in the wavevector-dependent static charge/spin susceptibility. For this endeavour, we have used the dielectric approach within the self-consistent mean-field theory of Singwi et al. We find that the inter-layer interactions tend to change an abrupt spin-polarization transition of an isolated layer into a nearly gradual one, even though the partially spin-polarized phases are not clearly stable within the accuracy of our calculation. The transition density is seen to decrease with a reduction in layer spacing, implying a suppression of spin polarization by inter-layer interactions. Indeed, the suppression shows up distinctly in the spin susceptibility computed from the spin-polarization dependence of the ground-state energy. However, below a critical layer spacing, the unpolarized liquid becomes unstable against a charge-density-wave (CDW) ground state at a density preceding full spin polarization, with the transition density for the CDW state increasing on further reduction in the layer spacing. Due to attractive e-h correlations, the CDW state is found to be more pronounced in the e-h bilayer. On the other hand, the static spin susceptibility diverges only in the long-wavelength limit, which simply represents a transition to the homogeneous spin-polarized phase.

Electrical control of flying spin precession in chiral 1D edge states

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

Nakajima, Takashi; Komiyama, Susumu; Lin, Kuan-Ting

2013-12-04

Electrical control and detection of spin precession are experimentally demonstrated by using spin-resolved edge states in the integer quantum Hall regime. Spin precession is triggered at a corner of a biased metal gate, where electron orbital motion makes a sharp turn leading to a nonadiabatic change in the effective magnetic field via spin-orbit interaction. The phase of precession is controlled by the group velocity of edge-state electrons tuned by gate bias voltage: Spin-FET-like coherent control of spin precession is thus realized by all-electrical means.

Full-gap superconductivity in spin-polarised surface states of topological semimetal β-PdBi2.

PubMed

Iwaya, K; Kohsaka, Y; Okawa, K; Machida, T; Bahramy, M S; Hanaguri, T; Sasagawa, T

2017-10-17

A bulk superconductor possessing a topological surface state at the Fermi level is a promising system to realise long-sought topological superconductivity. Although several candidate materials have been proposed, experimental demonstrations concurrently exploring spin textures and superconductivity at the surface have remained elusive. Here we perform spectroscopic-imaging scanning tunnelling microscopy on the centrosymmetric superconductor β-PdBi 2 that hosts a topological surface state. By combining first-principles electronic-structure calculations and quasiparticle interference experiments, we determine the spin textures at the surface, and show not only the topological surface state but also all other surface bands exhibit spin polarisations parallel to the surface. We find that the superconducting gap fully opens in all the spin-polarised surface states. This behaviour is consistent with a possible spin-triplet order parameter expected for such in-plane spin textures, but the observed superconducting gap amplitude is comparable to that of the bulk, suggesting that the spin-singlet component is predominant in β-PdBi 2 .Although several materials have been proposed as topological superconductors, spin textures and superconductivity at the surface remain elusive. Here, Iwaya et al. determine the spin textures at the surface of a superconductor β-PdBi 2 and find the superconducting gap opening in all spin-polarised surface states.

Laboratory search for a long-range T-odd, P-odd interaction from axionlike particles using dual-species nuclear magnetic resonance with polarized 129Xe and 131Xe gas.

PubMed

Bulatowicz, M; Griffith, R; Larsen, M; Mirijanian, J; Fu, C B; Smith, E; Snow, W M; Yan, H; Walker, T G

2013-09-06

Various theories beyond the standard model predict new particles with masses in the sub-eV range with very weak couplings to ordinary matter. A new P-odd and T-odd interaction between polarized and unpolarized nucleons proportional to K·r is one such possibility, where r is the distance between the nucleons and K is the spin of the polarized nucleon. Such an interaction involving a scalar coupling gs at one vertex and a pseudoscalar coupling gp at the polarized nucleon vertex can be induced by the exchange of spin-0 bosons. We used the NMR cell test station at Northrop Grumman Corporation to search for NMR frequency shifts in polarized 129Xe and 131Xe when a nonmagnetic zirconia rod is moved near the NMR cell. Long (T2∼20  s) spin-relaxation times allow precision measurements of the NMR frequency ratios, which are insensitive to magnetic field fluctuations. Combined with existing theoretical calculations of the neutron spin contribution to the nuclear angular momentum in xenon nuclei, the measurements improve the laboratory upper bound on the product gsgp(n) by 2 orders of magnitude for distances near 1 mm. The sensitivity of this technique can be increased by at least two more orders of magnitude.

Intermediate band formation in a δ-doped like QW superlattices of GaAs/AlxGa1-xAs for solar cell design

NASA Astrophysics Data System (ADS)

Del Río-De Santiago, A.; Martínez-Orozco, J. C.; Rodríguez-Magdaleno, K. A.; Contreras-Solorio, D. A.; Rodríguez-Vargas, I.; Ungan, F.

2018-03-01

It is reported a numerical computation of the local density of states for a δ-doped like QW superlattices of AlxGa1-xAs, as a possible heterostructure that, being integrated into a solar cell device design, can provide an intermediate band of allowed states to assist the absorption of photons with lower energies than that of the energy gap of the solar-cell constituent materials. This work was performed using the nearest neighbors sp3s* tight-binding model including spin. The confining potential caused by the ionized donor impurities in δ-doped impurities seeding that was obtained analytically within the lines of the Thomas-Fermi approximation was reproduced here by the Al concentration x variation. This potential is considered as an external perturbation in the tight-binding methodology and it is included in the diagonal terms of the tight-binding Hamiltonian. Special attention is paid to the width of the intermediate band caused by the change in the considered aluminium concentration x, the inter-well distance between δ-doped like QW wells and the number of them in the superlattice. In general we can conclude that this kind of superlattices can be suitable for intermediate band formation for possible intermediate-band solar cell design.

Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects

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.

Characterizing the Dynamic Response of the Estrogen Receptor to Agonists and Antagonists by Multifrequency Electron Spin Resonance Spin-Labeling

DTIC Science & Technology

2008-05-01

Engen , for corroborative studies of ER dynamics using hydrogen deuterium exchange mass spectrometry (HDXMS). The more detailed mass spectroscopic...American Chemical Society, New Orleans, LA, April 6-10, 2008 3. Stefano V Gulla1, Kalman Hideg,2 David E. Budil, Characterization of spin labeled...estradiol as a probe for Estrogen Receptor binding interactions, 235th National Meeting of the American Chemical Society, New Orleans, LA, April 6-10, 2008

Mobile bound states of Rydberg excitations in a lattice

NASA Astrophysics Data System (ADS)

Letscher, Fabian; Petrosyan, David

2018-04-01

Spin-lattice models play a central role in the studies of quantum magnetism and nonequilibrium dynamics of spin excitations—-magnons. We show that a spin lattice with strong nearest-neighbor interactions and tunable long-range hopping of excitations can be realized by a regular array of laser-driven atoms, with an excited Rydberg state representing the spin-up state and a Rydberg-dressed ground state corresponding to the spin-down state. We find exotic interaction-bound states of magnons that propagate in the lattice via the combination of resonant two-site hopping and nonresonant second-order hopping processes. Arrays of trapped Rydberg-dressed atoms can thus serve as a flexible platform to simulate and study fundamental few-body dynamics in spin lattices.

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

NASA Astrophysics Data System (ADS)

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

2006-03-01

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

Spin injection and inverse Edelstein effect in the surface states of topological Kondo insulator SmB6

PubMed Central

Song, Qi; Mi, Jian; Zhao, Dan; Su, Tang; Yuan, Wei; Xing, Wenyu; Chen, Yangyang; Wang, Tianyu; Wu, Tao; Chen, Xian Hui; Xie, X. C.; Zhang, Chi; Shi, Jing; Han, Wei

2016-01-01

There has been considerable interest in exploiting the spin degrees of freedom of electrons for potential information storage and computing technologies. Topological insulators (TIs), a class of quantum materials, have special gapless edge/surface states, where the spin polarization of the Dirac fermions is locked to the momentum direction. This spin–momentum locking property gives rise to very interesting spin-dependent physical phenomena such as the Edelstein and inverse Edelstein effects. However, the spin injection in pure surface states of TI is very challenging because of the coexistence of the highly conducting bulk states. Here, we experimentally demonstrate the spin injection and observe the inverse Edelstein effect in the surface states of a topological Kondo insulator, SmB6. At low temperatures when only surface carriers are present, a clear spin signal is observed. Furthermore, the magnetic field angle dependence of the spin signal is consistent with spin–momentum locking property of surface states of SmB6. PMID:27834378

Spin injection and inverse Edelstein effect in the surface states of topological Kondo insulator SmB 6

DOE PAGES

Song, Qi; Mi, Jian; Zhao, Dan; ...

2016-11-11

There has been considerable interest in exploiting the spin degrees of freedom of electrons for potential information storage and computing technologies. Topological insulators (TIs), a class of quantum materials, have special gapless edge/surface states, where the spin polarization of the Dirac fermions is locked to the momentum direction. This spin–momentum locking property gives rise to very interesting spin-dependent physical phenomena such as the Edelstein and inverse Edelstein effects. However, the spin injection in pure surface states of TI is very challenging because of the coexistence of the highly conducting bulk states. Here, we experimentally demonstrate the spin injection and observemore » the inverse Edelstein effect in the surface states of a topological Kondo insulator, SmB 6. At low temperatures when only surface carriers are present, a clear spin signal is observed. Moreover, the magnetic field angle dependence of the spin signal is consistent with spin–momentum locking property of surface states of SmB6.« less

Catalystlike effect of orbital angular momentum on the conversion of transverse to three-dimensional spin states within tightly focused radially polarized beams

NASA Astrophysics Data System (ADS)

Han, Lei; Liu, Sheng; Li, Peng; Zhang, Yi; Cheng, Huachao; Zhao, Jianlin

2018-05-01

We report on the catalystlike effect of orbital angular momentum (OAM) on local spin-state conversion within the tightly focused radially polarized beams associated with optical spin-orbit interaction. It is theoretically demonstrated that the incident OAM can lead to a conversion of purely transverse spin state to a three-dimensional spin state on the focal plane. This conversion can be conveniently manipulated by altering the sign and value of the OAM. By comparing the total OAM and spin angular momentum (SAM) on the incident plane to those on the focal plane, it is indicated that the incident OAM have no participation in the angular momentum intertransfer, and just play a role as a catalyst of local SAM conversion. Such an effect of OAM sheds new light on the optical spin-orbit interaction in tight-focusing processes. The resultant three-dimensional spin states may provide more degrees of freedom in optical manipulation and spin-dependent directive coupling.

Protecting a Diamond Quantum Memory by Charge State Control.

PubMed

Pfender, Matthias; Aslam, Nabeel; Simon, Patrick; Antonov, Denis; Thiering, Gergő; Burk, Sina; Fávaro de Oliveira, Felipe; Denisenko, Andrej; Fedder, Helmut; Meijer, Jan; Garrido, Jose A; Gali, Adam; Teraji, Tokuyuki; Isoya, Junichi; Doherty, Marcus William; Alkauskas, Audrius; Gallo, Alejandro; Grüneis, Andreas; Neumann, Philipp; Wrachtrup, Jörg

2017-10-11

In recent years, solid-state spin systems have emerged as promising candidates for quantum information processing. Prominent examples are the nitrogen-vacancy (NV) center in diamond, phosphorus dopants in silicon (Si:P), rare-earth ions in solids, and V Si -centers in silicon-carbide. The Si:P system has demonstrated that its nuclear spins can yield exceedingly long spin coherence times by eliminating the electron spin of the dopant. For NV centers, however, a proper charge state for storage of nuclear spin qubit coherence has not been identified yet. Here, we identify and characterize the positively charged NV center as an electron-spin-less and optically inactive state by utilizing the nuclear spin qubit as a probe. We control the electronic charge and spin utilizing nanometer scale gate electrodes. We achieve a lengthening of the nuclear spin coherence times by a factor of 4. Surprisingly, the new charge state allows switching of the optical response of single nodes facilitating full individual addressability.

Na+/substrate Coupling in the Multidrug Antiporter NorM Probed with a Spin-labeled Substrate

PubMed Central

Steed, P. Ryan; Stein, Richard A.; Mishra, Smriti; Goodman, Michael C.; Mchaourab, Hassane S.

2013-01-01

NorM of the multidrug and toxic compound extrusion (MATE) family of transporters couples the efflux of a broad range of hydrophobic molecules to an inward Na+ gradient across the cell membrane. Several crystal structures of MATE transporters revealed distinct substrate binding sites leading to differing models of the mechanism of ion-coupled substrate extrusion. In the experiments reported here, we observed that a spin-labeled derivative of daunorubicin, Ruboxyl, is transported by NorM from Vibrio cholerae. It is therefore ideal to characterize mechanistically relevant binding interactions with NorM and to directly address the coupling of ion and drug binding. Fluorescence and EPR experiments revealed that Ruboxyl binds to NorM with micromolar affinity and becomes immobilized upon binding, even in the presence of Na+. Using double electron-electron resonance (DEER) spectroscopy, we determined that Ruboxyl binds to a single site on the periplasmic side of the protein. The presence of Na+ did not translocate the substrate to a second site as previously proposed. These experiments surprisingly show that Na+ does not affect the affinity or location of the substrate binding site on detergent-solubilized NorM, thus suggesting that additional factors beyond simple mutual exclusivity of binding, such as the presence of a Na+ gradient across the native membrane, govern Na+/drug coupling during antiport. PMID:23902581

Digested wheat gluten inhibits binding between leptin and its receptor.

PubMed

Jönsson, Tommy; Memon, Ashfaque A; Sundquist, Kristina; Sundquist, Jan; Olsson, Stefan; Nalla, Amarnadh; Bauer, Mikael; Linse, Sara

2015-01-20

Leptin resistance is considered a primary risk factor for obesity. It has been hypothesized that dietary cereal grain protein could cause leptin resistance by preventing leptin from binding to its receptor. Non-degraded dietary wheat protein has been found in human serum at a mean level of 41 ng/mL. Here, we report our findings from testing whether enzymatically digested gluten from wheat prevents leptin from binding to the leptin receptor in vitro. Gluten from wheat was digested with pepsin and trypsin under physiological conditions. Pepsin and trypsin activity was removed from the gluten digest with a 10 kDa spin-filter or by heat treatment at 100°C for 30 min. Binding to the leptin receptor of leptin mixed with gluten digest at a series of concentrations was measured using surface plasmon resonance technology. Binding of the gluten digest to the leptin receptor was not detected. Spin-filtered gluten digest inhibited binding of leptin to the leptin receptor, with 50% inhibition at a gluten digest concentration of ~10 ng/mL. Heat-treated gluten digest did not inhibit leptin binding. Digested wheat gluten inhibits binding of leptin to the leptin receptor, with half-maximal inhibition at 10 ng/mL. The inhibition is significant at clinically relevant concentrations and could therefore serve as a novel pathway to investigate to understand the molecular basis of leptin resistance, obesity and associated disorders.

Complex band structures of transition metal dichalcogenide monolayers with spin-orbit coupling effects

NASA Astrophysics Data System (ADS)

Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd

2016-09-01

Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2, where M  =  Mo, W; X  =  S, Se, Te) while including spin-orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed.

Majorana spin in magnetic atomic chain systems

NASA Astrophysics Data System (ADS)

Li, Jian; Jeon, Sangjun; Xie, Yonglong; Yazdani, Ali; Bernevig, B. Andrei

2018-03-01

In this paper, we establish that Majorana zero modes emerging from a topological band structure of a chain of magnetic atoms embedded in a superconductor can be distinguished from trivial localized zero energy states that may accidentally form in this system using spin-resolved measurements. To demonstrate this key Majorana diagnostics, we study the spin composition of magnetic impurity induced in-gap Shiba states in a superconductor using a hybrid model. By examining the spin and spectral densities in the context of the Bogoliubov-de Gennes (BdG) particle-hole symmetry, we derive a sum rule that relates the spin densities of localized Shiba states with those in the normal state without superconductivity. Extending our investigations to a ferromagnetic chain of magnetic impurities, we identify key features of the spin properties of the extended Shiba state bands, as well as those associated with a localized Majorana end mode when the effect of spin-orbit interaction is included. We then formulate a phenomenological theory for the measurement of the local spin densities with spin-polarized scanning tunneling microscopy (STM) techniques. By combining the calculated spin densities and the measurement theory, we show that spin-polarized STM measurements can reveal a sharp contrast in spin polarization between an accidental-zero-energy trivial Shiba state and a Majorana zero mode in a topological superconducting phase in atomic chains. We further confirm our results with numerical simulations that address generic parameter settings.

Electrical control of a confined electron spin in a silicene quantum dot

NASA Astrophysics Data System (ADS)

Szafran, Bartłomiej; Mreńca-Kolasińska, Alina; Rzeszotarski, Bartłomiej; Żebrowski, Dariusz

2018-04-01

We study spin control for an electron confined in a flake of silicene. We find that the lowest-energy conduction-band levels are split by the diagonal intrinsic spin-orbit coupling into Kramers doublets with a definite projection of the spin on the orbital magnetic moment. We study the spin control by AC electric fields using the nondiagonal Rashba component of the spin-orbit interactions with the time-dependent atomistic tight-binding approach. The Rashba interactions in AC electric fields produce Rabi spin-flip times of the order of a nanosecond. These times can be reduced to tens of picoseconds provided that the vertical electric field is tuned to an avoided crossing opened by the Rashba spin-orbit interaction. We demonstrate that the speedup of the spin transitions is possible due to the intervalley coupling induced by the armchair edge of the flake. The study is confronted with the results for circular quantum dots decoupled from the edge with well defined angular momentum and valley index.

Epitaxial strain-mediated spin-state transitions: can we switch off magnetism?

NASA Astrophysics Data System (ADS)

Rondinelli, James; Spaldin, Nicola

2008-03-01

We use first-principles density functional theory calculations to explore spin-state transitions in epitaxially strained LaCoO3. While high-spin to low-spin state transitions in minerals are common in geophysics, where pressures can reach over 200 GPa, we explore whether heteroepitaxial strain can achieve similar transitions with moderate strain in thin films. LaCoO3 is known to undergo a low-spin (S=0, t2g^6eg^0) to intermediate-spin (S=1, t2g^5eg^1) or high-spin (S=2, t2g^4eg^2) state transition with increasing temperature, and thus makes it a promising candidate material for strain-mediated spin transitions. Here we discuss the physics of the low-spin transition and changes in the electronic structure of LaCoO3, most notably, the metal-insulator transition that accompanies the spin-state transitions with epitaxial strain. As thin film growth techniques continue to reach atomic-level precision, we suggest this is another approach for controlling magnetism in complex oxide heterostructures.

Yrare low-spin positive-parity states in N = 88 66 154 Dy

NASA Astrophysics Data System (ADS)

Zimba, G. L.; Bvumbi, S. P.; Masiteng, L. P.; Jones, P.; Sharpey-Schafer, J. F.; Majola, S. N. T.; Dinoko, T. S.; Shirinda, O.; Lawrie, J. J.; Easton, J. E.; Khumalo, N. A.; Msebi, L.; Mashita, P. I.; Papka, P.; Roux, D. G.; Negi, D.

2018-04-01

Low-spin positive-parity yrare states of 66 154 Dy88 were established using the 155Gd(3He,4n) reaction at a beam energy of E_{lab} = 37.5 MeV. The AFRODITE spectrometer array at iThemba LABS was used to record γγ coincidences and measure DCO ratios and polarisation asymmetries. The K^{π}=2+ γ band has been observed up to spin 13+ in the odd spins and to 12+ in the even spins. The staggering parameter S( I) of the γ band is compared to that found in other N = 88 isotones. Different behaviour of S( I) with increasing spin is observed for each of the isotones. We conjecture that the variation in S( I) is mainly due to mixing of the even-spin states with the same spin and parity states in neighbouring rotational bands. A second K^{π}=2+ band has been established up to a spin of 12+ in the even spins. We suggest that this is a γ band based on the J^{π} = 0+ state at Ex = 660.6 keV.

Optical and electronic properties of 2 H -Mo S2 under pressure: Revealing the spin-polarized nature of bulk electronic bands

NASA Astrophysics Data System (ADS)

Brotons-Gisbert, Mauro; Segura, Alfredo; Robles, Roberto; Canadell, Enric; Ordejón, Pablo; Sánchez-Royo, Juan F.

2018-05-01

Monolayers of transition-metal dichalcogenide semiconductors present spin-valley locked electronic bands, a property with applications in valleytronics and spintronics that is usually believed to be absent in their centrosymmetric (as the bilayer or bulk) counterparts. Here we show that bulk 2 H -Mo S2 hides a spin-polarized nature of states determining its direct band gap, with the spin sequence of valence and conduction bands expected for its single layer. This relevant finding is attained by investigating the behavior of the binding energy of A and B excitons under high pressure, by means of absorption measurements and density-functional-theory calculations. These results raise an unusual situation in which bright and dark exciton degeneracy is naturally broken in a centrosymmetric material. Additionally, the phonon-assisted scattering process of excitons has been studied by analyzing the pressure dependence of the linewidth of discrete excitons observed at the absorption coefficient edge of 2 H -Mo S2 . Also, the pressure dependence of the indirect optical transitions of bulk 2 H -Mo S2 has been analyzed by absorption measurements and density-functional-theory calculations. These results reflect a progressive closure of the indirect band gap as pressure increases, indicating that metallization of bulk Mo S2 may occur at pressures higher than 26 GPa.

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

Andreev, Pavel A., E-mail: andreevpa@physics.msu.ru; Kuz’menkov, L.S., E-mail: lsk@phys.msu.ru

We consider quantum plasmas of electrons and motionless ions. We describe separate evolution of spin-up and spin-down electrons. We present corresponding set of quantum hydrodynamic equations. We assume that plasmas are placed in an uniform external magnetic field. We account different occupation of spin-up and spin-down quantum states in equilibrium degenerate plasmas. This effect is included via equations of state for pressure of each species of electrons. We study oblique propagation of longitudinal waves. We show that instead of two well-known waves (the Langmuir wave and the Trivelpiece–Gould wave), plasmas reveal four wave solutions. New solutions exist due to bothmore » the separate consideration of spin-up and spin-down electrons and different occupation of spin-up and spin-down quantum states in equilibrium state of degenerate plasmas.« less

Solution of the Lindblad equation for spin helix states.

PubMed

Popkov, V; Schütz, G M

2017-04-01

Using Lindblad dynamics we study quantum spin systems with dissipative boundary dynamics that generate a stationary nonequilibrium state with a nonvanishing spin current that is locally conserved except at the boundaries. We demonstrate that with suitably chosen boundary target states one can solve the many-body Lindblad equation exactly in any dimension. As solution we obtain pure states at any finite value of the dissipation strength and any system size. They are characterized by a helical stationary magnetization profile and a ballistic spin current which is independent of system size, even when the quantum spin system is not integrable. These results are derived in explicit form for the one-dimensional spin-1/2 Heisenberg chain and its higher-spin generalizations, which include the integrable spin-1 Zamolodchikov-Fateev model and the biquadratic Heisenberg chain.

Evidence for a spinon Fermi surface in a triangular-lattice quantum-spin-liquid candidate

DOE PAGES

Shen, Yao; Li, Yao-Dong; Wo, Hongliang; ...

2016-12-05

A quantum spin liquid is an exotic quantum state of matter in which spins are highly entangled and remain disordered down to zero temperature. Such a state of matter is potentially relevant to high-temperature superconductivity and quantum-information applications, and experimental identification of a quantum spin liquid state is of fundamental importance for our understanding of quantum matter. Theoretical studies have proposed various quantum-spin-liquid ground states, most of which are characterized by exotic spin excitations with fractional quantum numbers (termed ‘spinons’). In this paper, we report neutron scattering measurements of the triangular-lattice antiferromagnet YbMgGaO 4 that reveal broad spin excitations coveringmore » a wide region of the Brillouin zone. The observed diffusive spin excitation persists at the lowest measured energy and shows a clear upper excitation edge, consistent with the particle–hole excitation of a spinon Fermi surface. Finally, our results therefore point to the existence of a quantum spin liquid state with a spinon Fermi surface in YbMgGaO 4, which has a perfect spin-1/2 triangular lattice as in the original proposal of quantum spin liquids.« less

Femtosecond optical reflectivity measurements of lattice-mediated spin repulsions in photoexcited LaCoO3 thin films

NASA Astrophysics Data System (ADS)

Bielecki, J.; Rata, A. D.; Börjesson, L.

2014-01-01

We present results on the temperature dependence of ultrafast electron and lattice dynamics, measured with pump-probe transient reflectivity experiments, of an epitaxially grown LaCoO3 thin film under tensile strain. Probing spin-polarized transitions into the antibonding eg band provides a measure of the low-spin fraction, both as a function of temperature and time after photoexcitation. It is observed that femtosecond laser pulses destabilize the constant low-spin fraction (˜63%-64%) in equilibrium into a thermally activated state, driven by a subpicosecond change in spin gap Δ. From the time evolution of the low-spin fraction, it is possible to disentangle the thermal and lattice contributions to the spin state. A lattice mediated spin repulsion, identified as the governing factor determining the equilibrium spin state in thin-film LaCoO3, is observed. These results suggests that time-resolved spectroscopy is a sensitive probe of the spin state in LaCoO3 thin films, with the potential to bring forward quantitative insight into the complicated interplay between structure and spin state in LaCoO3.

Quantitative Microscopic Analysis of Plasma Membrane Receptor Dynamics in Living Plant Cells.

PubMed

Luo, Yu; Russinova, Eugenia

2017-01-01

Plasma membrane-localized receptors are essential for cellular communication and signal transduction. In Arabidopsis thaliana, BRASSINOSTEROID INSENSITIVE1 (BRI1) is one of the receptors that is activated by binding to its ligand, the brassinosteroid (BR) hormone, at the cell surface to regulate diverse plant developmental processes. The availability of BRI1 in the plasma membrane is related to its signaling output and is known to be controlled by the dynamic endomembrane trafficking. Advances in fluorescence labeling and confocal microscopy techniques enabled us to gain a better understanding of plasma membrane receptor dynamics in living cells. Here we describe different quantitative microscopy methods to monitor the relative steady-state levels of the BRI1 protein in the plasma membrane of root epidermal cells and its relative exocytosis and recycling rates. The methods can be applied also to analyze similar dynamics of other plasma membrane-localized receptors.

Structural impact of complete CpG methylation within target DNA on specific complex formation of the inducible transcription factor Egr-1.

PubMed

Zandarashvili, Levani; White, Mark A; Esadze, Alexandre; Iwahara, Junji

2015-07-08

The inducible transcription factor Egr-1 binds specifically to 9-bp target sequences containing two CpG sites that can potentially be methylated at four cytosine bases. Although it appears that complete CpG methylation would make an unfavorable steric clash in the previous crystal structures of the complexes with unmethylated or partially methylated DNA, our affinity data suggest that DNA recognition by Egr-1 is insensitive to CpG methylation. We have determined, at a 1.4-Å resolution, the crystal structure of the Egr-1 zinc-finger complex with completely methylated target DNA. Structural comparison of the three different methylation states reveals why Egr-1 can recognize the target sequences regardless of CpG methylation. Copyright © 2015 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

Redox-dependent open and closed forms of the active site of the bacterial respiratory nitric-oxide reductase revealed by cyanide binding studies.

PubMed

Grönberg, Karin L C; Watmough, Nicholas J; Thomson, Andrew J; Richardson, David J; Field, Sarah J

2004-04-23

The bacterial respiratory nitric-oxide reductase (NOR) catalyzes the respiratory detoxification of nitric oxide in bacteria and Archaea. It is a member of the well known super-family of heme-copper oxidases but has a [heme Fe-non-heme Fe] active site rather than the [heme Fe-Cu(B)] active site normally associated with oxygen reduction. Paracoccus denitrificans NOR is spectrally characterized by a ligand-to-metal charge transfer absorption band at 595 nm, which arises from the high spin ferric heme iron of a micro-oxo-bridged [heme Fe(III)-O-Fe(III)] active site. On reduction of the nonheme iron, the micro-oxo bridge is broken, and the ferric heme iron is hydroxylated or hydrated, depending on the pH. At present, the catalytic cycle of NOR is a matter of much debate, and it is not known to which redox state(s) of the enzyme nitric oxide can bind. This study has used cyanide to probe the nature of the active site in a number of different redox states. Our observations suggest that the micro-oxo-bridged [heme Fe(III)-O-Fe(III)] active site represents a closed or resting state of NOR that can be opened by reduction of the non-heme iron.

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

Yoshizumi, K.; Sasaki, A.; Kohda, M.

We demonstrate gate-controlled switching between persistent spin helix (PSH) state and inverse PSH state, which are detected by quantum interference effect on magneto-conductance. These special symmetric spin states showing weak localization effect give rise to a long spin coherence when the strength of Rashba spin-orbit interaction (SOI) is close to that of Dresselhaus SOI. Furthermore, in the middle of two persistent spin helix states, where the Rashba SOI can be negligible, the bulk Dresselhaus SOI parameter in a modulation doped InGaAs/InAlAs quantum well is determined.

Classification and properties of quantum spin liquids on the hyperhoneycomb lattice

NASA Astrophysics Data System (ADS)

Huang, Biao; Choi, Wonjune; Kim, Yong Baek; Lu, Yuan-Ming

2018-05-01

The family of "Kitaev materials" provides an ideal platform to study quantum spin liquids and their neighboring magnetic orders. Motivated by the possibility of a quantum spin liquid ground state in pressurized hyperhoneycomb iridate β -Li2IrO3 , we systematically classify and study symmetric quantum spin liquids on the hyperhoneycomb lattice, using the Abrikosov-fermion representation. Among the 176 symmetric U (1 ) spin liquids (and 160 Z2 spin liquids), we identify eight "root" U (1 ) spin liquids in proximity to the ground state of the solvable Kitave model on the hyperhonecyomb lattice. These eight states are promising candidates for possible U (1 ) spin liquid ground states in pressurized β -Li2IrO3 . We further discuss physical properties of these eight U (1 ) spin liquid candidates, and show that they all support nodal-line-shaped spinon Fermi surfaces.

Spin-dependent recombination probed through the dielectric polarizability

PubMed Central

Bayliss, Sam L.; Greenham, Neil C.; Friend, Richard H.; Bouchiat, Hélène; Chepelianskii, Alexei D

2015-01-01

Despite residing in an energetically and structurally disordered landscape, the spin degree of freedom remains a robust quantity in organic semiconductor materials due to the weak coupling of spin and orbital states. This enforces spin-selectivity in recombination processes which plays a crucial role in optoelectronic devices, for example, in the spin-dependent recombination of weakly bound electron-hole pairs, or charge-transfer states, which form in a photovoltaic blend. Here, we implement a detection scheme to probe the spin-selective recombination of these states through changes in their dielectric polarizability under magnetic resonance. Using this technique, we access a regime in which the usual mixing of spin-singlet and spin-triplet states due to hyperfine fields is suppressed by microwave driving. We present a quantitative model for this behaviour which allows us to estimate the spin-dependent recombination rate, and draw parallels with the Majorana–Brossel resonances observed in atomic physics experiments. PMID:26439933

Dynamic Nuclear Polarization NMR in Human Cells Using Fluorescent Polarizing Agents.

PubMed

Albert, Brice J; Gao, Chukun; Sesti, Erika L; Saliba, Edward P; Alaniva, Nicholas; Scott, Faith J; Sigurdsson, Snorri Th; Barnes, Alexander B

2018-06-20

Solid-state nuclear magnetic resonance (NMR) enables atomic resolution characterization of molecular structure and dynamics within complex heterogeneous samples, but it is typically insensitive. Dynamic nuclear polarization (DNP) increases NMR signal intensity by orders of magnitude and can be performed in combination with magic angle spinning (MAS) for sensitive, high-resolution spectroscopy. Here we report MAS DNP experiments, for the first time, within intact human cells with >40-fold DNP enhancement and a sample temperature below 6 K. In addition to cryogenic MAS results below 6 K, we also show in-cell DNP enhancements of 57-fold at 90 K. In-cell DNP is demonstrated using biradicals and sterically-shielded monoradicals as polarizing agents. A novel trimodal polarizing agent is introduced for DNP, which contains a nitroxide biradical, a targeting peptide for cell penetration, and a fluorophore for subcellular localization with confocal microscopy. The fluorescent polarizing agent provides in-cell DNP enhancements of 63-fold at a concentration of 2.7 mM. These experiments pave the way for structural characterization of biomolecules in an endogenous cellular context.

Multi-layer MOS capacitor based polarization insensitive electro-optic intensity modulator.

PubMed

Qiu, Xiaoming; Ruan, Xiaoke; Li, Yanping; Zhang, Fan

2018-05-28

In this study, a multi-layer metal-oxide-semiconductor capacitor (MLMOSC) polarization insensitive modulator is proposed. The design is validated by numerical simulation with commercial software LUMERICAL SOLUTION. Based on the epsilon-near-zero (ENZ) effect of indium tin oxide (ITO), the device manages to uniformly modulate both the transverse electric (TE) and the transverse magnetic (TM) modes. With a 20μm-long double-layer metal-oxide-semiconductor capacitor (DLMOSC) polarization insensitive modulator, in which two metal-oxide-semiconductor (MOS) structures are formed by the n-doped Si/HfO 2 /ITO/HfO 2 / n-doped Si stack, the extinction ratios (ERs) of both the TE and the TM modes can be over 20dB. The polarization dependent losses of the device can be as low as 0.05dB for the "OFF" state and 0.004dB for the "ON" state. Within 1dB polarization dependent loss, the device can operate with over 20dB ERs at the S, C, and L bands. The polarization insensitive modulator offers various merits including ultra-compact size, broadband spectrum, and complementary metal oxide semiconductor (CMOS) compatibility.

Spin transition in a four-coordinate iron oxide

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

Kawakami, T.; Sutou, S.; Hirama, H.

2009-01-01

The spin transition, or spin crossover, is a manifestation of electronic instability induced by external constraints such as pressure1. Among known examples that exhibit spin transition, 3d ions with d6 electron configurations represent the vast majority, but the spin transition observed thus far has been almost exclusively limited to that between high-spin (S = 2) and low-spin (S = 0) states2-9. Here we report a novel high-spin to intermediate-spin (S = 1) state transition at 33 GPa induced by pressurization of an antiferromagnetic insulator SrFeO2 with a square planar coordination10. The change in spin multiplicity brings to ferromagnetism as wellmore » as metallicity, yet keeping the ordering temperature far above ambient. First-principles calculations attribute the origin of the transition to the strong inlayer hybridization between Fe dx 2 -y 2 O p , leading to a pressure-induced electronic instability toward the depopulation of Fe dx 2 -y 2 O p antibonding states. Furthermore, the ferromagnetic S = 1 state is half-metallic due to the inception of half-occupied spin-down (dxz, dyz) degenerate states upon spin transition. These results highlight the square-planar coordinated iron oxides as a new class of magnetic and electric materials and provide new avenues toward realizing multi-functional sensors and data-storage devices.« less

Modelling magnetic anisotropy of single-chain magnets in |d/J| ≥ 1 regime

NASA Astrophysics Data System (ADS)

Haldar, Sumit; Raghunathan, Rajamani; Sutter, Jean-Pascal; Ramasesha, S.

2017-11-01

Single-molecule magnets (SMMs) with single-ion anisotropies comparable to exchange interactions J between spins have recently been synthesised. Here, we provide theoretical insights into the magnetism of such systems. We study spin chains with site-spins, s = 1, 3/2 and 2 and strength of on-site anisotropy comparable to the exchange constants between the spins. We find that large on-site anisotropies lead to crossing of the states with different MS values in the same spin manifold to which they belong in the absence of anisotropy. When on-site anisotropy is increased further, we also find that the MS states of the higher energy spin states descend below the MS states of the ground spin manifold. Giant spin in this limit is no longer conserved and describing the axial and rhombic anisotropies of the molecule, DM and EM, respectively, is not possible. However, the giant spin of the low-lying large MS states is very nearly an integer and, using this spin value, it is possible to construct an effective spin-Hamiltonian and compute the molecular magnetic anisotropy constants DM and EM. We report effect of finite sizes, rotations of site anisotropies and chain dimerisation on the effective anisotropy of the spin chains.

Mass-number and excitation-energy dependence of the spin cutoff parameter

DOE PAGES

Grimes, S. M.; Voinov, A. V.; Massey, T. N.

2016-07-12

Here, the spin cutoff parameter determining the nuclear level density spin distribution ρ(J) is defined through the spin projection as < J 2 z > 1/2 or equivalently for spherical nuclei, (< J(J+1) >/3) 1/2. It is needed to divide the total level density into levels as a function of J. To obtain the total level density at the neutron binding energy from the s-wave resonance count, the spin cutoff parameter is also needed. The spin cutoff parameter has been calculated as a function of excitation energy and mass with a super-conducting Hamiltonian. Calculations have been compared with two commonlymore » used semiempirical formulas. A need for further measurements is also observed. Some complications for deformed nuclei are discussed. The quality of spin cut off parameter data derived from isomeric ratio measurement is examined.« less

Interplay between the spin transfer and spin orbit torques on domain walls at the 5d/3d-alloy interfaces

NASA Astrophysics Data System (ADS)

Kalitsov, Alan; Okatov, Sergey; Zarzhitsky, Pavel; Chshiev, Mairbek; Velev, Julian; Butler, William; Mryasov, Oleg

2014-03-01

The manipulations of domain wall (DW) in thin ferromagnetic layers by current and the spin-orbit coupling (SOC) have attracted significant interest. We report two band model calculations of the spin torque (ST) and the spin current (SC) at 5d/3d interfaces with head-to-head, Bloch and Neel DWs. These calculations are based on the non-equilibrium Green Function formalism and the tight binding Hamiltonian including the s-d exchange interactions and the Rashba SOC parameterized on the basis of ab-initio calculations for Fe/W, FeCo/Ta and Co/Pt interfaces. We find that SOC significantly modifies the ST and violates relations between the spin transfer torque and the divergence of the spin current. This work was supported in part by a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

133 Ba+: a new ion qubit

NASA Astrophysics Data System (ADS)

Christensen, Justin; Hucul, David; Campbell, Wesley; Hudson, Eric

2017-04-01

133 Ba+ combines many of the advantages of commonly used trapped ion qubits. 133Ba+ has a nuclear spin 1/2, allowing for a robust hyperfine qubit with simple state preparation and readout. The existence of long-lived metastable D-states and a lack of low-lying F-states simplifies shelving, which will allow high fidelity state detection. The visible wavelength optical transitions enable the use of high-power lasers, low-loss fibers, high quantum efficiency detectors, and other optical technologies developed for visible wavelength light. Furthermore, background-free qubit readout, where the readout is insensitive to laser scatter, is possible in 133Ba+, and simplifies its use in small ion traps and the study of ions near surfaces. We report progress on realizing this qubit. We load barium ions into an ion trap using thermal ionization from a platinum ribbon. We experimentally demonstrate the isotopic purification of large numbers of barium ions using laser heating and cooling along with mass filtering to produce isotopically pure chains of any naturally-occurring barium isotope. This purification process has allowed us to laser cool rare, naturally-occurring barium isotopes 132Ba+and130Ba+, and we report the isotope shifts from 138Ba+ of the P1/2 to D3/2 transitions near 650 nm for the first time. In addition, we have developed an ion gun to produce high luminosity ion beams with adjustable mean kinetic energy by combining a surface ionization source and ion optics.

Memory-built-in quantum cloning in a hybrid solid-state spin register

NASA Astrophysics Data System (ADS)

Wang, W.-B.; Zu, C.; He, L.; Zhang, W.-G.; Duan, L.-M.

2015-07-01

As a way to circumvent the quantum no-cloning theorem, approximate quantum cloning protocols have received wide attention with remarkable applications. Copying of quantum states to memory qubits provides an important strategy for eavesdropping in quantum cryptography. We report an experiment that realizes cloning of quantum states from an electron spin to a nuclear spin in a hybrid solid-state spin register with near-optimal fidelity. The nuclear spin provides an ideal memory qubit at room temperature, which stores the cloned quantum states for a millisecond under ambient conditions, exceeding the lifetime of the original quantum state carried by the electron spin by orders of magnitude. The realization of a cloning machine with built-in quantum memory provides a key step for application of quantum cloning in quantum information science.

Memory-built-in quantum cloning in a hybrid solid-state spin register.

PubMed

Wang, W-B; Zu, C; He, L; Zhang, W-G; Duan, L-M

2015-07-16

As a way to circumvent the quantum no-cloning theorem, approximate quantum cloning protocols have received wide attention with remarkable applications. Copying of quantum states to memory qubits provides an important strategy for eavesdropping in quantum cryptography. We report an experiment that realizes cloning of quantum states from an electron spin to a nuclear spin in a hybrid solid-state spin register with near-optimal fidelity. The nuclear spin provides an ideal memory qubit at room temperature, which stores the cloned quantum states for a millisecond under ambient conditions, exceeding the lifetime of the original quantum state carried by the electron spin by orders of magnitude. The realization of a cloning machine with built-in quantum memory provides a key step for application of quantum cloning in quantum information science.

Topological winding properties of spin edge states in the Kane-Mele graphene model

NASA Astrophysics Data System (ADS)

Wang, Zhigang; Hao, Ningning; Zhang, Ping

2009-09-01

We study the spin edge states in the quantum spin-Hall (QSH) effect on a single-atomic layer graphene-ribbon system with both intrinsic and Rashba spin-orbit couplings. The Harper equation for solving the energies of the spin edge states is derived. The results show that in the QSH phase, there are always two pairs of gapless spin-filtered edge states in the bulk energy gap, corresponding to two pairs of zero points of the Bloch function on the complex-energy Riemann surface (RS). The topological aspect of the QSH phase can be distinguished by the difference of the winding numbers of the spin edge states with different polarized directions cross the holes of the RS, which is equivalent to the Z2 topological invariance proposed by Kane and Mele [Phys. Rev. Lett. 95, 146802 (2005)].

Ground-state phase diagram in the Kugel-Khomskii model with finite spin-orbit interactions

NASA Astrophysics Data System (ADS)

Koga, Akihisa; Nakauchi, Shiryu; Nasu, Joji

2018-05-01

We study ground-state properties in the Kugel-Khomskii model on the two-dimensional honeycomb lattice. Using the cluster mean-field approximations, we deal with the exchange and spin-orbit couplings on an equal footing. We then discuss the stability of the ferromagnetically ordered states against the nonmagnetic state, which is adiabatically connected to the quantum spin liquid state realized in a strong spin-orbit coupling limit.

Cytochrome c at charged interfaces studied by resonance Raman and surface-enhanced resonance Raman spectroscopy

NASA Astrophysics Data System (ADS)

Hildebrandt, Peter

1991-05-01

The effect of electrostatic fields on the structure of cytochrome c bound to charged interfaces was studied by resonance Raman and surface enhanced resonance Raman spectroscopy. Binding of this heme protein to the Ag electrode or heteropolytungstates which may be regarded as simple model systems for biological interfaces establishes an equilibrium between two conformational states (I II). In state I the structure and the redox potential are the same as for the uncomplexed cytochrome c. In state II however the heme pocket assumes an open structure and the axial iron Met80 bond is weakened leading to thennal coordination equilibrium between the fivecoordinated high spin and the sixcoordinated low spin configuration. These structural changes are accompanied by a decrease of the redox potential by 420 mV. The structural rearrangement of the heme pocket in state II is presumably initiated by the dissociation of the internal salt bridge of Lys13 due to electrostatic interactions with the negatively charged surfaces of the model systems. From detailed Raman spectroscopic studies characteristic spectral properties of the states I and II were identified. Based on these findings the interactions of cytochrome c with phospholipid vesicles as well as with its physiological reaction partner cytocbrome c oxidase were analysed. A systematic study of the cytochmme c/phospholipid system by varying the lipid composition and the temperature revealed mutual structural changes in both the lipid and the protein structure.

How does the spin-state of Co ions affect the insulator-metal transition in Bi2A2Co2O8 (A = Ca, Sr, Ba)?

PubMed Central

Huang, Xiaokun; Zhang, Weiyi

2016-01-01

The misfit layered Bi2A2Co2O8 (A = Ca, Sr, Ba) compounds experience an insulator to metal transition as A’s ionic radius increases. This feature is contradictory to the conventional wisdom that larger lattice constant favors insulating rather than metallic state, and is also difficult to be reconciled using the Anderson weak localization theory. In this paper, we show from the first-principles calculation that an insulator-metal transition takes place from a nonmagnetic low-spin state of Co3+ ions to a hexagonally arranged intermediate-spin low-spin mixed-state in CoO2 plane when ionic radius increases from Ca to Ba. The predicted low-spin state of Bi2Ca2Co2O8 and Bi2Sr2Co2O8 and intermediate-spin low-spin mixed-state of Bi2Ba2Co2O8 are consistent not only with their measured transport properties, but also with the magnetic-field suppressed specific-heat peak observed at the transition temperature. In agreement with experiments, strong electronic correlation is required to stabilize the low-spin insulator and intermediate-spin low-spin metal. PMID:27901119

How does the spin-state of Co ions affect the insulator-metal transition in Bi2A2Co2O8 (A = Ca, Sr, Ba)?

PubMed

Huang, Xiaokun; Zhang, Weiyi

2016-11-30

The misfit layered Bi 2 A 2 Co 2 O 8 (A = Ca, Sr, Ba) compounds experience an insulator to metal transition as A's ionic radius increases. This feature is contradictory to the conventional wisdom that larger lattice constant favors insulating rather than metallic state, and is also difficult to be reconciled using the Anderson weak localization theory. In this paper, we show from the first-principles calculation that an insulator-metal transition takes place from a nonmagnetic low-spin state of Co 3+ ions to a hexagonally arranged intermediate-spin low-spin mixed-state in CoO 2 plane when ionic radius increases from Ca to Ba. The predicted low-spin state of Bi 2 Ca 2 Co 2 O 8 and Bi 2 Sr 2 Co 2 O 8 and intermediate-spin low-spin mixed-state of Bi 2 Ba 2 Co 2 O 8 are consistent not only with their measured transport properties, but also with the magnetic-field suppressed specific-heat peak observed at the transition temperature. In agreement with experiments, strong electronic correlation is required to stabilize the low-spin insulator and intermediate-spin low-spin metal.

Multiple-quantum spin counting in magic-angle-spinning NMR via low-power symmetry-based dipolar recoupling

NASA Astrophysics Data System (ADS)

Teymoori, Gholamhasan; Pahari, Bholanath; Viswanathan, Elumalai; Edén, Mattias

2013-11-01

By using a symmetry-based R281R28-1 double-quantum (2Q) dipolar recoupling sequence, we demonstrate high-order multiple-quantum coherence (MQC) excitation at fast magic-angle spinning (MAS) frequencies up to 34 kHz. This scheme combines several attractive features, such as a relatively high dipolar scaling factor, good compensation to rf-errors, isotropic and anisotropic chemical shifts, as well as an ultra-low radio-frequency (rf) power requirement. The latter translates into nutation frequencies below 30 kHz for MAS rates up to 60 kHz, thereby permitting rf application for very long excitation periods without risk of damaging the NMR probehead or sample, while the compensation to chemical shifts improves as the MAS rate increases. 31P MQC spin counting is demonstrated on powders of calcium hydroxyapatite (Ca5(PO4)3OH) and anhydrous sodium diphosphate (Na4P2O7), from which all even coherence orders up to 30 and 14 were detected, respectively, over the respective MAS ranges of 15-24 kHz and 20-34 kHz. The amplitude distributions among the 31P MQC orders depend on the precise nutation frequency during recoupling, despite that the highest detected order was relatively insensitive to this parameter. An observed gradual transition from a Gaussian to exponential functionality of the MQC amplitude-profile is discussed in relation to the prevailing approach to derive spin-cluster sizes by fitting the MQC amplitude-distribution to a Gaussian decay, where minor systematic deviations between the model and experimental data are frequently reported.

Electrically tunable spin filtering for electron tunneling between spin-resolved quantum Hall edge states and a quantum dot

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

Kiyama, H., E-mail: kiyama@meso.t.u-tokyo.ac.jp; Fujita, T.; Teraoka, S.

2014-06-30

Spin filtering with electrically tunable efficiency is achieved for electron tunneling between a quantum dot and spin-resolved quantum Hall edge states by locally gating the two-dimensional electron gas (2DEG) leads near the tunnel junction to the dot. The local gating can change the potential gradient in the 2DEG and consequently the edge state separation. We use this technique to electrically control the ratio of the dot–edge state tunnel coupling between opposite spins and finally increase spin filtering efficiency up to 91%, the highest ever reported, by optimizing the local gating.

Universal scheme for finite-probability perfect transfer of arbitrary multispin states through spin chains

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

Man, Zhong-Xiao, E-mail: zxman@mail.qfnu.edu.cn; An, Nguyen Ba, E-mail: nban@iop.vast.ac.vn; Xia, Yun-Jie, E-mail: yjxia@mail.qfnu.edu.cn

In combination with the theories of open system and quantum recovering measurement, we propose a quantum state transfer scheme using spin chains by performing two sequential operations: a projective measurement on the spins of ‘environment’ followed by suitably designed quantum recovering measurements on the spins of interest. The scheme allows perfect transfer of arbitrary multispin states through multiple parallel spin chains with finite probability. Our scheme is universal in the sense that it is state-independent and applicable to any model possessing spin–spin interactions. We also present possible methods to implement the required measurements taking into account the current experimental technologies.more » As applications, we consider two typical models for which the probabilities of perfect state transfer are found to be reasonably high at optimally chosen moments during the time evolution. - Highlights: • Scheme that can achieve perfect quantum state transfer is devised. • The scheme is state-independent and applicable to any spin-interaction models. • The scheme allows perfect transfer of arbitrary multispin states. • Applications to two typical models are considered in detail.« less

Tidal friction and generalized Cassini's laws in the solar system. [for planetary spin axis rotation

NASA Technical Reports Server (NTRS)

Ward, W. R.

1975-01-01

The tidal drift toward a generalized Cassini state of rotation of the spin axis of a planet or satellite in a precessing orbit is described. Generalized Cassini's laws are applied to several solar system objects and the location of their spin axes estimated. Of those considered only the moon definitely occupies state 2 with the spin axis near to the normal of the invariable plane. Most objects appear to occupy state 1 with the spin axis near to the orbit normal. Iapetus could occupy either state depending on its oblateness. In addition, the resonant rotation of Mercury is found to have little effect on the tidal drift of its spin axis toward state 1.

Manipulation of a Nuclear Spin by a Magnetic Domain Wall in a Quantum Hall Ferromagnet.

PubMed

Korkusinski, M; Hawrylak, P; Liu, H W; Hirayama, Y

2017-03-06

The manipulation of a nuclear spin by an electron spin requires the energy to flip the electron spin to be vanishingly small. This can be realized in a many electron system with degenerate ground states of opposite spin polarization in different Landau levels. We present here a microscopic theory of a domain wall between spin unpolarized and spin polarized quantum Hall ferromagnet states at filling factor two with the Zeeman energy comparable to the cyclotron energy. We determine the energies and many-body wave functions of the electronic quantum Hall droplet with up to N = 80 electrons as a function of the total spin, angular momentum, cyclotron and Zeeman energies from the spin singlet ν = 2 phase, through an intermediate polarization state exhibiting a domain wall to the fully spin-polarized phase involving the lowest and the second Landau levels. We demonstrate that the energy needed to flip one electron spin in a domain wall becomes comparable to the energy needed to flip the nuclear spin. The orthogonality of orbital electronic states is overcome by the many-electron character of the domain - the movement of the domain wall relative to the position of the nuclear spin enables the manipulation of the nuclear spin by electrical means.

Manipulation of a Nuclear Spin by a Magnetic Domain Wall in a Quantum Hall Ferromagnet

PubMed Central

Korkusinski, M.; Hawrylak, P.; Liu, H. W.; Hirayama, Y.

2017-01-01

The manipulation of a nuclear spin by an electron spin requires the energy to flip the electron spin to be vanishingly small. This can be realized in a many electron system with degenerate ground states of opposite spin polarization in different Landau levels. We present here a microscopic theory of a domain wall between spin unpolarized and spin polarized quantum Hall ferromagnet states at filling factor two with the Zeeman energy comparable to the cyclotron energy. We determine the energies and many-body wave functions of the electronic quantum Hall droplet with up to N = 80 electrons as a function of the total spin, angular momentum, cyclotron and Zeeman energies from the spin singlet ν = 2 phase, through an intermediate polarization state exhibiting a domain wall to the fully spin-polarized phase involving the lowest and the second Landau levels. We demonstrate that the energy needed to flip one electron spin in a domain wall becomes comparable to the energy needed to flip the nuclear spin. The orthogonality of orbital electronic states is overcome by the many-electron character of the domain - the movement of the domain wall relative to the position of the nuclear spin enables the manipulation of the nuclear spin by electrical means. PMID:28262758

Spin relaxation in graphene nanoribbons in the presence of substrate surface roughness

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

Chaghazardi, Zahra; Faez, Rahim; Touski, Shoeib Babaee

2016-08-07

In this work, spin transport in corrugated armchair graphene nanoribbons (AGNRs) is studied. We survey combined effects of spin-orbit interaction and surface roughness, employing the non-equilibrium Green's function formalism and multi-orbitals tight-binding model. Rough substrate surfaces have been statistically generated and the hopping parameters are modulated based on the bending and distance of corrugated carbon atoms. The effects of surface roughness parameters, such as roughness amplitude and correlation length, on spin transport in AGNRs are studied. The increase of surface roughness amplitude results in the coupling of σ and π bands in neighboring atoms, leading to larger spin flipping ratemore » and therefore reduction of the spin-polarization, whereas a longer correlation length makes AGNR surface smoother and increases spin-polarization. Moreover, spin diffusion length of carriers is extracted and its dependency on the roughness parameters is investigated. In agreement with experimental data, the spin diffusion length for various substrate ranges between 2 and 340 μm. Our results indicate the importance of surface roughness on spin-transport in graphene.« less

Theoretical investigation of electronic states and spectroscopic properties of tellurium selenide molecule employing relativistic effective core potentials.

PubMed

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

2014-04-24

Ab initio based relativistic configuration interaction calculations have been performed to study the electronic states and spectroscopic properties of tellurium selenide (TeSe) - the heaviest heteronuclear diatomic group 16-16 molecule. Potential energy curves of several spin-excluded (Λ-S) electronic states of TeSe have been constructed and spectroscopic constants of low-lying bound Λ-S states within 3.85 eV are reported in the first stage of calculations. The X(3)Σ(-), a(1)Δ and b(1)Σ(+) are found as the ground, first excited and second excited state, respectively, at the Λ-S level and all these three states are mainly dominated by …π(4)π(*2) configuration. The computed ground state dissociation energy is in very good agreement with the experimental results. In the next stage of calculations, effects of spin-orbit coupling on the potential energy curves and spectroscopic properties of the species are investigated in details and compared with the existing experimental results. After inclusion of spin-orbit coupling the X(3)(1)Σ(-)(0(+)) is found as the ground-state spin component of TeSe. The computed spin-orbit splitting between two components of X(3)Σ(-) state is 1285 cm(-1). Also, significant amount of spin-orbit splitting are found between spin-orbit components (Ω-components) of several other excited states. Transition moments of some important spin-allowed and spin-forbidden transitions are calculated from configuration interaction wave functions. The spin-allowed transition B(3)Σ(-)-X(3)Σ(-) and spin-forbidden transition b(1)Σ(+)(0(+))-X(3)(1)Σ(-)(0(+)) are found to be the strongest in their respective categories. Electric dipole moments of all the bound Λ-S states along with those of the two Ω-components of X(3)Σ(-) are also calculated in the present study. Copyright © 2014 Elsevier B.V. All rights reserved.

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

Beard, Matthew C; Chen, Xihan; Lu, Haipeng

The exciton binding energy in methylammonium lead iodide (MAPbI3) is about 10 meV, around 1/3 of the available thermal energy (kBT ~ 26 meV) at room temperature. Thus, exciton populations are not stable at room temperature at moderate photoexcited carrier densities. However, excitonic resonances dominate the absorption onset. Furthermore, these resonances determine the transient absorbance and transient reflectance spectra. The exciton binding energy is a reflection of the Coulomb interaction energy between photoexcited electrons and holes. As such, it serves as a marker for the strength of electron/hole interactions and impacts a variety of phenomena, such as, absorption, radiative recombination,more » and Auger recombination. In this Perspective, we discuss the role of excitons and excitonic resonances in the optical properties of lead-halide perovskite semiconductors. Finally, we discuss how the strong light-matter interactions induce an optical stark effect splitting the doubly spin degenerate ground exciton states and are easily observed at room temperature.« less

Comparison and Analysis of Zinc and Cobalt-Based Systems as Catalytic Entities for the Hydration of Carbon Dioxide

PubMed Central

Lau, Edmond Y.; Wong, Sergio E.; Baker, Sarah E.; Bearinger, Jane P.; Koziol, Lucas; Valdez, Carlos A.; Satcher, Joseph H.; Aines, Roger D.; Lightstone, Felice C.

2013-01-01

In nature, the zinc metalloenzyme carbonic anhydrase II (CAII) efficiently catalyzes the conversion of carbon dioxide (CO2) to bicarbonate under physiological conditions. Many research efforts have been directed towards the development of small molecule mimetics that can facilitate this process and thus have a beneficial environmental impact, but these efforts have met very limited success. Herein, we undertook quantum mechanical calculations of four mimetics, 1,5,9-triazacyclododedacane, 1,4,7,10-tetraazacyclododedacane, tris(4,5-dimethyl-2-imidazolyl)phosphine, and tris(2-benzimidazolylmethyl)amine, in their complexed form either with the Zn2+ or the Co2+ ion and studied their reaction coordinate for CO2 hydration. These calculations demonstrated that the ability of the complex to maintain a tetrahedral geometry and bind bicarbonate in a unidentate manner were vital for the hydration reaction to proceed favorably. Furthermore, these calculations show that the catalytic activity of the examined zinc complexes was insensitive to coordination states for zinc, while coordination states above four were found to have an unfavorable effect on product release for the cobalt counterparts. PMID:23840420

Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide

DOE PAGES

Lau, E. Y.; Wong, S. E.; Baker, S. E.; ...

2013-06-20

In nature, the zinc metalloenzyme carbonic anhydrase II (CAII) efficiently catalyzes the conversion of carbon dioxide (CO 2) to bicarbonate under physiological conditions. Efforts have been directed towards the development of small molecule mimetics that can facilitate this process and thus have a beneficial environmental impact, but these efforts have met very limited success. Herein, we undertook quantum mechanical calculations of four mimetics, 1,5,9-triazacyclododedacane, 1,4,7,10-tetraazacyclododedacane, tris(4,5-dimethyl-2-imidazolyl)phosphine, and tris(2-benzimidazolylmethyl)amine, in their complexed form either with the Zn 2+ or the Co 2+ ion and studied their reaction coordinate for CO 2 hydration. These calculations demonstrated that the ability of the complexmore » to maintain a tetrahedral geometry and bind bicarbonate in a unidentate manner were vital for the hydration reaction to proceed favorably. Moreover, these calculations show that the catalytic activity of the examined zinc complexes was insensitive to coordination states for zinc, while coordination states above four were found to have an unfavorable effect on product release for the cobalt counterparts.« less

Theoretical study of the density of states and magnetic properties of LaCoO3

NASA Astrophysics Data System (ADS)

Zhuang, Min; Zhang, Weiyi; Hu, Cheng; Ming, Naiben

1998-05-01

The density of states and magnetic properties of low-spin, high-spin, and mixing states of LaCoO3 have been studied within the unrestricted Hartree-Fock approximation. The real-space recursion method is adopted for computing the electronic structure of the disordered system. The paramagnetic high-spin state is dealt with using the usual binary alloy coherent potential approximation (CPA); an extended trinary alloy CPA approximation is developed to describe the mixing state. In agreement with experiments, our results show that the main features of the quasiparticle spectra in the mixing state are not a sensitive function of the high-spin component, but the spectrum does get broadened due to spin scattering. The increasing of the high-spin component also results in a pileup of the density of states at the Fermi energy which indicates an insulator to metal phase transition. Some limitations of the present approach are also discussed.

Quantum computational universality of the Cai-Miyake-Duer-Briegel two-dimensional quantum state from Affleck-Kennedy-Lieb-Tasaki quasichains

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

Wei, Tzu-Chieh; C. N. Yang Institute for Theoretical Physics, State University of New York at Stony Brook, Stony Brook, New York 11794-3840; Raussendorf, Robert

2011-10-15

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, Duer, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. A 82, 052309 (2010)]. They showed that this state enables universal quantum computation by single-spin measurements. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain canmore » be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. We further argue that a two-dimensional cluster state can be distilled from the Cai-Miyake-Duer-Briegel state.« less

Room-temperature storage of quantum entanglement using decoherence-free subspace in a solid-state spin system

NASA Astrophysics Data System (ADS)

Wang, F.; Huang, Y.-Y.; Zhang, Z.-Y.; Zu, C.; Hou, P.-Y.; Yuan, X.-X.; Wang, W.-B.; Zhang, W.-G.; He, L.; Chang, X.-Y.; Duan, L.-M.

2017-10-01

We experimentally demonstrate room-temperature storage of quantum entanglement using two nuclear spins weakly coupled to the electronic spin carried by a single nitrogen-vacancy center in diamond. We realize universal quantum gate control over the three-qubit spin system and produce entangled states in the decoherence-free subspace of the two nuclear spins. By injecting arbitrary collective noise, we demonstrate that the decoherence-free entangled state has coherence time longer than that of other entangled states by an order of magnitude in our experiment.

Structure and function in rhodopsin: Rhodopsin mutants with a neutral amino acid at E134 have a partially activated conformation in the dark state*

PubMed Central

Kim, Jong-Myoung; Altenbach, Christian; Thurmond, Robin L.; Khorana, H. Gobind; Hubbell, Wayne L.

1997-01-01

The Glu-134–Arg-135 residues in rhodopsin, located near the cytoplasmic end of the C helix, are involved in G protein binding, or activation, or both. Furthermore, the charge-neutralizing mutation Glu-134 to Gln-134 produces hyperactivity in the activated state and produces constitutive activity in opsin. The Glu/Asp-Arg charge pair is highly conserved in equivalent positions in other G protein-coupled receptors. To investigate the structural consequences of charge-neutralizing mutations at Glu-134 and Arg-135 in rhodopsin, single spin-labeled side chains were introduced at sites in the cytoplasmic domains of helices C (140), E (227), F (250), or G (316) to serve as “molecular sensors” of the local helix bundle conformation. In each of the spin-labeled rhodopsins, a Gln substitution was introduced at either Glu-134 or Arg-135, and the electron paramagnetic resonance spectrum of the spin label was used to monitor the structural response of the helix bundle. The results indicate that a Gln substitution at Glu-134 induces a photoactivated conformation around helices C and G even in the dark state, an observation of potential relevance to the hyperactivity and constitutive activity of the mutant. In contrast, little change is induced in helix F, which has been shown to undergo a dominant motion upon photoactivation. This result implies that the multiple helix motions accompanying photoactivation are not strongly coupled and can be induced to take place independently. Gln substitution at Arg-135 produces only minor structural changes in the dark- or light-activated conformation, suggesting that this residue is not a determinant of structure in the regions investigated, although it may be functionally important. PMID:9405602

Spin-flop states in a synthetic antiferromagnet and variations of unidirectional anisotropy in FeMn-based spin valves

NASA Astrophysics Data System (ADS)

Milyaev, M. A.; Naumova, L. I.; Chernyshova, T. A.; Proglyado, V. V.; Kulesh, N. A.; Patrakov, E. I.; Kamenskii, I. Yu.; Ustinov, V. V.

2016-12-01

Spin valves with a synthetic antiferromagnet have been prepared by magnetron sputtering. Regularities of the formation of single- and two-phase spin-flop states in the synthetic antiferromagnet have been studied using magnetoresistance measurements and imaging the magnetic structure. A thermomagnetic treatment of spin valve in a field that corresponds to the single-phase spin-flop state of synthetic antiferromagnet was shown to allow us to obtain a magnetically sensitive material characterized by hysteresis-free field dependence of the magnetoresistance.

Efficient self-consistency for magnetic tight binding

NASA Astrophysics Data System (ADS)

Soin, Preetma; Horsfield, A. P.; Nguyen-Manh, D.

2011-06-01

Tight binding can be extended to magnetic systems by including an exchange interaction on an atomic site that favours net spin polarisation. We have used a published model, extended to include long-ranged Coulomb interactions, to study defects in iron. We have found that achieving self-consistency using conventional techniques was either unstable or very slow. By formulating the problem of achieving charge and spin self-consistency as a search for stationary points of a Harris-Foulkes functional, extended to include spin, we have derived a much more efficient scheme based on a Newton-Raphson procedure. We demonstrate the capabilities of our method by looking at vacancies and self-interstitials in iron. Self-consistency can indeed be achieved in a more efficient and stable manner, but care needs to be taken to manage this. The algorithm is implemented in the code PLATO. Program summaryProgram title:PLATO Catalogue identifier: AEFC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v2_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.: 228 747 No. of bytes in distributed program, including test data, etc.: 1 880 369 Distribution format: tar.gz Programming language: C and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux, Mac OS X, Windows XP Has the code been vectorised or parallelised?: Yes. Up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Catalogue identifier of previous version: AEFC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2616 Does the new version supersede the previous version?: Yes Nature of problem: Achieving charge and spin self-consistency in magnetic tight binding can be very difficult. Our existing schemes failed altogether, or were very slow. Solution method: A new scheme for achieving self-consistency in orthogonal tight binding has been introduced that explicitly evaluates the first and second derivatives of the energy with respect to input charge and spin, and then uses these to search for stationary values of the energy. Reasons for new version: Bug fixes and new functionality. Summary of revisions: New charge and spin mixing scheme for orthogonal tight binding. Numerous small bug fixes. Restrictions: The new mixing scheme scales poorly with system size. In particular the memory usage scales as number of atoms to the power 4. It is restricted to systems with about 200 atoms or less. Running time: Test cases will run in a few minutes, large calculations may run for several days.

Memory-built-in quantum cloning in a hybrid solid-state spin register

PubMed Central

Wang, W.-B.; Zu, C.; He, L.; Zhang, W.-G.; Duan, L.-M.

2015-01-01

As a way to circumvent the quantum no-cloning theorem, approximate quantum cloning protocols have received wide attention with remarkable applications. Copying of quantum states to memory qubits provides an important strategy for eavesdropping in quantum cryptography. We report an experiment that realizes cloning of quantum states from an electron spin to a nuclear spin in a hybrid solid-state spin register with near-optimal fidelity. The nuclear spin provides an ideal memory qubit at room temperature, which stores the cloned quantum states for a millisecond under ambient conditions, exceeding the lifetime of the original quantum state carried by the electron spin by orders of magnitude. The realization of a cloning machine with built-in quantum memory provides a key step for application of quantum cloning in quantum information science. PMID:26178617

Chemical potential of quasi-equilibrium magnon gas driven by pure spin current.

PubMed

Demidov, V E; Urazhdin, S; Divinskiy, B; Bessonov, V D; Rinkevich, A B; Ustinov, V V; Demokritov, S O

2017-11-17

Pure spin currents provide the possibility to control the magnetization state of conducting and insulating magnetic materials. They allow one to increase or reduce the density of magnons, and achieve coherent dynamic states of magnetization reminiscent of the Bose-Einstein condensation. However, until now there was no direct evidence that the state of the magnon gas subjected to spin current can be treated thermodynamically. Here, we show experimentally that the spin current generated by the spin-Hall effect drives the magnon gas into a quasi-equilibrium state that can be described by the Bose-Einstein statistics. The magnon population function is characterized either by an increased effective chemical potential or by a reduced effective temperature, depending on the spin current polarization. In the former case, the chemical potential can closely approach, at large driving currents, the lowest-energy magnon state, indicating the possibility of spin current-driven Bose-Einstein condensation.

Spin eigen-states of Dirac equation for quasi-two-dimensional electrons

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

Eremko, Alexander, E-mail: eremko@bitp.kiev.ua; Brizhik, Larissa, E-mail: brizhik@bitp.kiev.ua; Loktev, Vadim, E-mail: vloktev@bitp.kiev.ua

Dirac equation for electrons in a potential created by quantum well is solved and the three sets of the eigen-functions are obtained. In each set the wavefunction is at the same time the eigen-function of one of the three spin operators, which do not commute with each other, but do commute with the Dirac Hamiltonian. This means that the eigen-functions of Dirac equation describe three independent spin eigen-states. The energy spectrum of electrons confined by the rectangular quantum well is calculated for each of these spin states at the values of energies relevant for solid state physics. It is shownmore » that the standard Rashba spin splitting takes place in one of such states only. In another one, 2D electron subbands remain spin degenerate, and for the third one the spin splitting is anisotropic for different directions of 2D wave vector.« less

Investigational agents for the treatment of growth hormone-insensitivity syndrome.

PubMed

Kemp, Stephen F; Thrailkill, Kathryn M

2006-04-01

Growth hormone-insensitivity syndrome (GHIS) is usually caused by mutations in the growth hormone receptor. Recombinant IGF-I has been used to treat GHIS either alone (mecasermin) or in combination with IGF-binding protein (IGFBP)-3 (mecasermin rinfabate). IGF-I increases the growth velocity of children with IGF deficiency, which is either as a result of GHIS or an IGF-I gene deletion. Hypoglycaemia has been reported with administration of unbound IGF-I and, in addition, the serum half-life of unbound IGF-I is shorter when administered to patients with GHIS (who have low serum concentrations of its binding protein IGFBP-3) than when administered to normal volunteers or to patients with an IGF-I gene deletion (but normal IGFBP-3 levels). The IGF-I-IGFBP-3 combination was developed to prolong the half-life and counteract the acute adverse events (particularly hypoglycaemia) that are associated with administration of IGF-I. It seems that the IGF-I-IGFBP-3 combination has a longer half-life in patients with GHIS than unbound IGF-I, with fewer reports of adverse events (including hypoglycaemia) when administered to patients with diabetes. There are no studies comparing the efficacy of mecasermin with mecasermin rinfabate; both drugs have been shown to be effective but cannot be differentiated in terms of efficacy.

Redundant and distinct functions of the ABA response loci ABA-INSENSITIVE(ABI)5 and ABRE-BINDING FACTOR (ABF)3.

PubMed

Finkelstein, Ruth; Gampala, Srinivas S L; Lynch, Tim J; Thomas, Terry L; Rock, Christopher D

2005-09-01

Abscisic acid-responsive gene expression is regulated by numerous transcription factors, including a subgroup of basic leucine zipper factors that bind to the conserved cis-acting sequences known as ABA-responsive elements. Although one of these factors, ABA-insensitive 5 (ABI5), was identified genetically, the paucity of genetic data for the other family members has left it unclear whether they perform unique functions or act redundantly to ABI5 or each other. To test for potential redundancy with ABI5, we identified the family members with most similar effects and interactions in transient expression systems (ABF3 and ABF1), then characterized loss-of-function lines for those loci. The abf1 and abf3 monogenic mutant lines had at most minimal effects on germination or seed-specific gene expression, but the enhanced ABA- and stress-resistance of abf3 abi5 double mutants revealed redundant action of these genes in multiple stress responses of seeds and seedlings. Although ABI5, ABF3, and ABF1 have some overlapping effects, they appear to antagonistically regulate each other's expression at specific stages. Consequently, loss of any one factor may be partially compensated by increased expression of other family members.

Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi; Uemura, Tetsuya

2016-05-01

As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarized electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of 75As, 69Ga and 71Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.

Lifting SU(2) spin networks to projected spin networks

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

Dupuis, Maiete; Livine, Etera R.

2010-09-15

Projected spin network states are the canonical basis of quantum states of geometry for the recent EPRL-FK spinfoam models for quantum gravity introduced by Engle-Pereira-Rovelli-Livine and Freidel-Krasnov. They are functionals of both the Lorentz connection and the time-normal field. We analyze in detail the map from these projected spin networks to the standard SU(2) spin networks of loop quantum gravity. We show that this map is not one to one and that the corresponding ambiguity is parameterized by the Immirzi parameter. We conclude with a comparison of the scalar products between projected spin networks and SU(2) spin network states.

Magnetic field sensors using 13-spin cat states

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

Simmons, Stephanie; Karlen, Steven D.; Jones, Jonathan A.

2010-08-15

Measurement devices could benefit from entangled correlations to yield a measurement sensitivity approaching the physical Heisenberg limit. Building upon previous magnetometric work using pseudoentangled spin states in solution-state NMR, we present two conceptual advancements to better prepare and interpret the pseudoentanglement resource. We apply these to a 13-spin cat state to measure the local magnetic field with a 12.2 sensitivity increase over an equivalent number of isolated spins.

Magnetic properties of the Fe{sup II} spin crossover complex in emulsion polymerization of trifluoroethylmethacrylate using poly(vinyl alcohol)

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

Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.j; Iguchi, Motoi; Oku, Takeo

2010-04-15

Influence of chemical substitution in the Fe{sup II} spin crossover complex on magnetic properties in emulsion polymerization of trifluoroethylmethacrylate using poly(vinyl alcohol) as a protective colloid was investigated near its high spin/low spin (HS/LS) phase transition. The obvious bi-stability of the HS/LS phase transition was considered by the identification of multiple spin states between the quintet (S=2) states to single state (S=0) across the excited triplet state (S=1). Magnetic parameters of gradual shifts of anisotropy g-tensor supported by the molecular distortion of the spin crossover complex would arise from a Jahn-Teller effect regarding ligand field theory on the basis ofmore » a B3LYP density functional theory using electron spin resonance (ESR) spectrum and X-ray powder diffraction. - Graphical abstract: AFM surface image of the emulsion particles with the spin crossover complex.« less

Analysis of hepatic gene transcription in mice expressing insulin-insensitive GSK3

PubMed Central

2005-01-01

GSK3 (glycogen synthase kinase-3) regulation is proposed to play a key role in the hormonal control of many cellular processes. Inhibition of GSK3 in animal models of diabetes leads to normalization of blood glucose levels, while high GSK3 activity has been reported in Type II diabetes. Insulin inhibits GSK3 by promoting phosphorylation of a serine residue (Ser-21 in GSK3α, Ser-9 in GSK3β), thereby relieving GSK3 inhibition of glycogen synthesis in muscle. GSK3 inhibition in liver reduces expression of the gluconeogenic genes PEPCK (phosphoenolpyruvate carboxykinase), G6Pase (glucose-6-phosphatase), as well as IGFBP1 (insulin-like growth factor binding protein-1). Overexpression of GSK3 in cells antagonizes insulin regulation of these genes. In the present study we demonstrate that regulation of these three genes by feeding is normal in mice that express insulin-insensitive GSK3. Therefore inactivation of GSK3 is not a prerequisite for insulin repression of these genes, despite the previous finding that GSK3 activity is absolutely required for maintaining their expression. Interestingly, insulin injection of wild-type mice, which activates PKB (protein kinase B) and inhibits GSK3 to a greater degree than feeding (50% versus 25%), does not repress these genes. We suggest for the first time that although pharmacological inhibition of GSK3 reduces hepatic glucose production even in insulin-resistant states, feeding can repress the gluconeogenic genes without inhibiting GSK3. PMID:16176184

Probing excitonic states in suspended two-dimensional semiconductors by photocurrent spectroscopy

NASA Astrophysics Data System (ADS)

Klots, A. R.; Newaz, A. K. M.; Wang, Bin; Prasai, D.; Krzyzanowska, H.; Lin, Junhao; Caudel, D.; Ghimire, N. J.; Yan, J.; Ivanov, B. L.; Velizhanin, K. A.; Burger, A.; Mandrus, D. G.; Tolk, N. H.; Pantelides, S. T.; Bolotin, K. I.

2014-10-01

The optical response of semiconducting monolayer transition-metal dichalcogenides (TMDCs) is dominated by strongly bound excitons that are stable even at room temperature. However, substrate-related effects such as screening and disorder in currently available specimens mask many anticipated physical phenomena and limit device applications of TMDCs. Here, we demonstrate that that these undesirable effects are strongly suppressed in suspended devices. Extremely robust (photogain > 1,000) and fast (response time < 1 ms) photoresponse allow us to study, for the first time, the formation, binding energies, and dissociation mechanisms of excitons in TMDCs through photocurrent spectroscopy. By analyzing the spectral positions of peaks in the photocurrent and by comparing them with first-principles calculations, we obtain binding energies, band gaps and spin-orbit splitting in monolayer TMDCs. For monolayer MoS2, in particular, we obtain an extremely large binding energy for band-edge excitons, Ebind >= 570 meV. Along with band-edge excitons, we observe excitons associated with a van Hove singularity of rather unique nature. The analysis of the source-drain voltage dependence of photocurrent spectra reveals exciton dissociation and photoconversion mechanisms in TMDCs.

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

Pogosov, Walter V.; Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, Izhorskaya 13, 125412 Moscow; Combescot, Monique

While the one-Cooper-pair problem is now a textbook exercise, the energy of two pairs of electrons with opposite spins and zero total momentum has not been derived yet, the exact handling of Pauli blocking between bound pairs being not that easy for N=2 already. The two-Cooper-pair problem however is quite enlightening to understand the very peculiar role played by the Pauli exclusion principle in superconductivity. Pauli blocking is known to drive the change from 1 to N pairs but no precise description of this continuous change has been given so far. Using Richardson's procedure, we here prove that Pauli blockingmore » increases the free part of the two-pair ground-state energy but decreases the binding part when compared to two isolated pairs--the excitation gap to break a pair however increasing from one to two pairs. When extrapolated to the dense BCS regime, the decrease in the pair binding while the gap increases strongly indicates that at odd with common belief, the average pair binding energy cannot be on the order of the gap.« less

Effect of Fermi surface nesting on resonant spin excitations in Ba{<_1-x}K{<_x}Fe{<_2}As{<_2}.

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

Castellan, J.-P.; Rosenkranz, S.; Goremychkin, E.A.

2011-01-01

We report inelastic neutron scattering measurements of the resonant spin excitations in Ba{sub 1-x}K{sub x}Fe{sub 2}As{sub 2} over a broad range of electron band filling. The fall in the superconducting transition temperature with hole doping coincides with the magnetic excitations splitting into two incommensurate peaks because of the growing mismatch in the hole and electron Fermi surface volumes, as confirmed by a tight-binding model with s{sub {+-}}-symmetry pairing. The reduction in Fermi surface nesting is accompanied by a collapse of the resonance binding energy and its spectral weight, caused by the weakening of electron-electron correlations.

Extrinsic spin Hall effect in graphene

NASA Astrophysics Data System (ADS)

Rappoport, Tatiana

The intrinsic spin-orbit coupling in graphene is extremely weak, making it a promising spin conductor for spintronic devices. In addition, many applications also require the generation of spin currents in graphene. Theoretical predictions and recent experimental results suggest one can engineer the spin Hall effect in graphene by greatly enhancing the spin-orbit coupling in the vicinity of an impurity. The extrinsic spin Hall effect then results from the spin-dependent skew scattering of electrons by impurities in the presence of spin-orbit interaction. This effect can be used to efficiently convert charge currents into spin-polarized currents. I will discuss recent experimental results on spin Hall effect in graphene decorated with adatoms and metallic cluster and show that a large spin Hall effect can appear due to skew scattering. While this spin-orbit coupling is small if compared with what it is found in metals, the effect is strongly enhanced in the presence of resonant scattering, giving rise to robust spin Hall angles. I will present our single impurity scattering calculations done with exact partial-wave expansions and complement the analysis with numerical results from a novel real-space implementation of the Kubo formalism for tight-binding Hamiltonians. The author acknowledges the Brazilian agencies CNPq, CAPES, FAPERJ and INCT de Nanoestruturas de Carbono for financial support.

Numerical simulations of motion-insensitive diffusion imaging based on the distant dipolar field effects.

PubMed

Lin, Tao; Sun, Huijun; Chen, Zhong; You, Rongyi; Zhong, Jianhui

2007-12-01

Diffusion weighting in MRI is commonly achieved with the pulsed-gradient spin-echo (PGSE) method. When combined with spin-warping image formation, this method often results in ghosts due to the sample's macroscopic motion. It has been shown experimentally (Kennedy and Zhong, MRM 2004;52:1-6) that these motion artifacts can be effectively eliminated by the distant dipolar field (DDF) method, which relies on the refocusing of spatially modulated transverse magnetization by the DDF within the sample itself. In this report, diffusion-weighted images (DWIs) using both DDF and PGSE methods in the presence of macroscopic sample motion were simulated. Numerical simulation results quantify the dependence of signals in DWI on several key motion parameters and demonstrate that the DDF DWIs are much less sensitive to macroscopic sample motion than the traditional PGSE DWIs. The results also show that the dipolar correlation distance (d(c)) can alter contrast in DDF DWIs. The simulated results are in good agreement with the experimental results reported previously.

Upper critical field and Kondo effects in Fe(Te 0.9Se 0.1) thin films by pulsed field measurements

DOE PAGES

Salamon, Myron B.; Cornell, Nicholas; Jaime, Marcelo; ...

2016-02-10

The transition temperatures of epitaxial films of Fe(Te 0:9Se 0:1) are remarkably insensitive to applied magnetic field, leading to predictions of upper critical fields B c2(T = 0) in excess of 100 T. Using pulsed magnetic fields, we find B c2(0) to be on the order of 45 T, similar to values in bulk material and still in excess of the paramagnetic limit. The same films show strong magnetoresistance in fields above B c2(T), consistent with the observed Kondo minimum seen above T c. Fits to the temperature dependence in the context of the WHH model, using the experimental valuemore » of the Maki parameter, require an effective spin-orbit relaxation parameter of order unity. Lastly, we suggest that Kondo localization plays a similar role to spin-orbit pair breaking in making WHH fits to the data.« less

Biological Activity and Binding Site Characteristics of the PA1b Entomotoxin on Insects from Different Orders

PubMed Central

Gressent, Frédéric; Duport, Gabrielle; Rahioui, Isabelle; Pauchet, Yannick; Bolland, Patrice; Specty, Olivier; Rahbe, Yvan

2007-01-01

The aim of this work was to investigate both the biological activity of an entomotoxin, the pea albumin 1b (PA1b), and the presence or absence of its binding site within an array of insect species. The data obtained showed that insect sensitivity was not related to its taxonomic position. Moreover, PA1b was not toxic to several tested microorganisms. However, the binding site was found to be conserved among very different insects, displaying similar thermodynamic constants regardless of the in vivo species sensitivity. The binding site alone was, therefore, not sufficient for toxicity. One exception was the pea weevil, Bruchus pisorum, which was the only tested species without any detectable binding activity. These findings indicate that the binding site probably has an important endogenous function in insects and that adaptation to pea seeds resulted in the elimination of the toxin binding activity in two independent insect lineages. Other mechanisms are likely to interact with the toxin effects, although they are still largely unknown, but there is no evidence of any specific degradation of PA1b in the midgut of insects insensitive to the toxin, such as Drosophila melanogaster or Mamestra brassicae. PMID:20331395

Autoradiographic evidence for two classes of mu opioid binding sites in rat brain using (/sup 125/I)FK33824

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

Rothman, R.B.; Jacobson, A.E.; Rice, K.C.

1987-11-01

Previous studies demonstrated that pretreatment of brain membranes with the irreversible mu antagonist, beta-funaltrexamine (beta-FNA), partially eliminated mu binding sites (25,35), consistent with the existence of two mu binding sites distinguished by beta-FNA. This paper tests the hypothesis that the FNA-sensitive and FNA-insensitive mu binding sites have different anatomical distributions in rat brain. Prior to autoradiographic visualization of mu binding sites, (/sup 3/H)oxymorphone, (/sup 3/H)D-ala2-MePhe4, Gly-ol5-enkephalin (DAGO), and (/sup 125/I)D-ala2-Me-Phe4-met(o)-ol)enkephalin (FK33824) were shown to selectively label mu binding sites using slide mounted sections of molded minced rat brain. As found using membranes, beta-FNA eliminated only a portion of mu bindingmore » sites. Autoradiographic visualization of mu binding sites using the mu-selective ligand (/sup 125/I)FK33824 in control and FNA-treated sections of rat brain demonstrated that the proportion of mu binding sites sensitive to beta-FNA varied across regions of the brain, particularly the dorsal thalamus, ventrobasal complex and the hypothalamus, providing anatomical data supporting the existence of two classes of mu binding sites in rat brain.« less

From face to interface recognition: a differential geometric approach to distinguish DNA from RNA binding surfaces.

PubMed

Shazman, Shula; Elber, Gershon; Mandel-Gutfreund, Yael

2011-09-01

Protein nucleic acid interactions play a critical role in all steps of the gene expression pathway. Nucleic acid (NA) binding proteins interact with their partners, DNA or RNA, via distinct regions on their surface that are characterized by an ensemble of chemical, physical and geometrical properties. In this study, we introduce a novel methodology based on differential geometry, commonly used in face recognition, to characterize and predict NA binding surfaces on proteins. Applying the method on experimentally solved three-dimensional structures of proteins we successfully classify double-stranded DNA (dsDNA) from single-stranded RNA (ssRNA) binding proteins, with 83% accuracy. We show that the method is insensitive to conformational changes that occur upon binding and can be applicable for de novo protein-function prediction. Remarkably, when concentrating on the zinc finger motif, we distinguish successfully between RNA and DNA binding interfaces possessing the same binding motif even within the same protein, as demonstrated for the RNA polymerase transcription-factor, TFIIIA. In conclusion, we present a novel methodology to characterize protein surfaces, which can accurately tell apart dsDNA from an ssRNA binding interfaces. The strength of our method in recognizing fine-tuned differences on NA binding interfaces make it applicable for many other molecular recognition problems, with potential implications for drug design.

Resolution of the diadenosine 5',5"'-P1,P4-tetraphosphate binding subunit from a multiprotein form of HeLa cell DNA polymerase alpha.

PubMed Central

Baril, E; Bonin, P; Burstein, D; Mara, K; Zamecnik, P

1983-01-01

A diadenosine 5',5"'-P1,P4-tetraphosphate (Ap4A) binding subunit has been resolved from a high molecular weight (640,000) multiprotein form of DNA polymerase alpha [deoxynucleoside triphosphate:DNA nucleotidyltransferase (DNA-directed), EC 2.7.7.7] from HeLa cells [DNA polymerase alpha 2 of Lamothe, P., Baril, B., Chi, A., Lee, L. & Baril, E. (1981) Proc. Natl. Acad. Sci. USA 78, 4723-4727]. The Ap4A binding activity copurifies with the DNA polymerizing activity during the course of purification. Hydrophobic chromatography on butylagarose resolves the Ap4A binding activity from the DNA polymerase. The Ap4A binding activity is protein in nature since the binding of Ap4A is abolished by treatment of the isolated binding activity with proteinase K but is insensitive to treatment with DNase or RNase. The molecular weight of the Ap4A binding protein, as determined by polyacrylamide gel electrophoresis under nondenaturing conditions or by NaDodSO4/polyacrylamide gel electrophoresis after photoaffinity labeling of the protein with [32P]Ap4A is 92,000 or 47,000. The binding activity of this protein is highly specific for Ap4A. Images PMID:6576366

Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

NASA Astrophysics Data System (ADS)

Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

2017-08-01

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

NASA Astrophysics Data System (ADS)

Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

2015-11-01

We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the anisotropic exchange models conventionally used for the analysis of this system and, with the results of the experimental XANES spectra, shows that our complex investigations provide a good description of the pattern of the spin levels and the spin structures of the nanomagnetic Ni7 qubit. The results are discussed in the view of the general problem of the solid-state spin qubits and the spin structure of the Ni cluster.

Structural determinants for antagonist pharmacology that distinguish the rho1 GABAC receptor from GABAA receptors.

PubMed

Zhang, Jianliang; Xue, Fenqin; Chang, Yongchang

2008-10-01

GABA receptor (GABAR) types C (GABACR) and A (GABAAR) are both GABA-gated chloride channels that are distinguished by their distinct competitive antagonist properties. The structural mechanism underlying these distinct properties is not well understood. In this study, using previously identified binding residues as a guide, we made individual or combined mutations of nine binding residues in the rho1 GABACR subunit to their counterparts in the alpha1beta2gamma2 GABAAR or reverse mutations in alpha1 or beta2 subunits. The mutants were expressed in Xenopus laevis oocytes and tested for sensitivities of GABA-induced currents to the GABAA and GABAC receptor antagonists. The results revealed that bicuculline insensitivity of the rho1 GABACR was mainly determined by Tyr106, Phe138 and Phe240 residues. Gabazine insensitivity of the rho1 GABACR was highly dependent on Tyr102, Tyr106, and Phe138. The sensitivity of the rho1 GABACR to 3-aminopropyl-phosphonic acid and its analog 3-aminopropyl-(methyl)phosphinic acid mainly depended on residues Tyr102, Val140, FYS240-242, and Phe138. Thus, the residues Tyr102, Tyr106, Phe138, and Phe240 in the rho1 GABACR are major determinants for its antagonist properties distinct from those in the GABAAR. In addition, Val140 in the GABACR contributes to 3-APA binding. In conclusion, we have identified the key structural elements underlying distinct antagonist properties for the GABACR. The mechanistic insights were further extended and discussed in the context of antagonists docking to the homology models of GABAA or GABAC receptors.

SU(2) slave-boson formulation of spin nematic states in S=(1)/(2) frustrated ferromagnets

NASA Astrophysics Data System (ADS)

Shindou, Ryuichi; Momoi, Tsutomu

2009-08-01

An SU(2) slave-boson formulation of bond-type spin nematic orders is developed in frustrated ferromagnets, where the spin nematic states are described as the resonating spin-triplet valence bond (RVB) states. The d vectors of spin-triplet pairing ansatzes play the role of the directors in the bond-type spin-quadrupolar states. The low-energy excitations around such spin-triplet RVB ansatzes generally comprise the (potentially massless) gauge bosons, massless Goldstone bosons, and spinon individual excitations. Extending the projective symmetry-group argument to the spin-triplet ansatzes, we show how to identify the number of massless gauge bosons efficiently. Applying this formulation, we next (i) enumerate possible mean-field solutions for the S=(1)/(2) ferromagnetic J1-J2 Heisenberg model on the square lattice, with ferromagnetic nearest neighbor J1 and competing antiferromagnetic next-nearest neighbor J2 and (ii) argue their stability against small gauge fluctuations. As a result, two stable spin-triplet RVB ansatzes are found in the intermediate coupling regime around J1:J2≃1:0.4 . One is the Z2 Balian-Werthamer (BW) state stabilized by the Higgs mechanism and the other is the SU(2) chiral p -wave (Anderson-Brinkman-Morel) state stabilized by the Chern-Simon mechanism. The former Z2 BW state in fact shows the same bond-type spin-quadrupolar order as found in the previous exact diagonalization study [Shannon , Phys. Rev. Lett. 96, 027213 (2006)].

Characterization of the Heme Environment in Arabidopsis thaliana Fatty Acid α-Dioxygenase-1*

PubMed Central

Liu, Wen; Rogge, Corina E.; Bambai, Bijan; Palmer, Graham; Tsai, Ah-Lim; Kulmacz, Richard J.

2010-01-01

Plant α-dioxygenases (PADOX) are hemoproteins in the myeloperoxidase family. We have used a variety of spectroscopic, mutagenic, and kinetic approaches to characterize the heme environment in Arabidopsis thaliana PADOX-1. Recombinant PADOX-1 purified to homogeneity contained 1 mol of heme bound tightly but noncovalently per protein monomer. Electronic absorbance, electron paramagnetic resonance, and magnetic circular dichroism spectra showed a high spin ferric heme that could be reduced to the ferrous state by dithionite. Cyanide bound relatively weakly in the ferric PADOX-1 heme vicinity (Kd ~10 mm) but did not shift the heme to the low spin state. Cyanide was a very strong inhibitor of the fatty acid oxygenase activity (Ki ~5 µm) and increased the Km value for oxygen but not that for fatty acid. Spectroscopic analyses indicated that carbon monoxide, azide, imidazole, and a variety of substituted imidazoles did not bind appreciably in the ferric PADOX-1 heme vicinity. Substitution of His-163 and His-389 with cysteine, glutamine, tyrosine, or methionine resulted in variable degrees of perturbation of the heme absorbance spectrum and oxygenase activity, consistent with His-389 serving as the proximal heme ligand and indicating that the heme has a functional role in catalysis. Overall, A. thaliana PADOX-1 resembles a b-type cytochrome, although with much more restricted access to the distal face of the heme than seen in most other myeloperoxidase family members, explaining the previously puzzling lack of peroxidase activity in the plant protein. PADOX-1 is unusual in that it has a high affinity, inhibitory cyanide-binding site distinct from the distal heme face and the fatty acid site. PMID:15100225

Sulfonylureas suppress the stimulatory action of Mg-nucleotides on Kir6.2/SUR1 but not Kir6.2/SUR2A KATP channels: a mechanistic study.

PubMed

Proks, Peter; de Wet, Heidi; Ashcroft, Frances M

2014-11-01

Sulfonylureas, which stimulate insulin secretion from pancreatic β-cells, are widely used to treat both type 2 diabetes and neonatal diabetes. These drugs mediate their effects by binding to the sulfonylurea receptor subunit (SUR) of the ATP-sensitive K(+) (KATP) channel and inducing channel closure. The mechanism of channel inhibition is unusually complex. First, sulfonylureas act as partial antagonists of channel activity, and second, their effect is modulated by MgADP. We analyzed the molecular basis of the interactions between the sulfonylurea gliclazide and Mg-nucleotides on β-cell and cardiac types of KATP channel (Kir6.2/SUR1 and Kir6.2/SUR2A, respectively) heterologously expressed in Xenopus laevis oocytes. The SUR2A-Y1206S mutation was used to confer gliclazide sensitivity on SUR2A. We found that both MgATP and MgADP increased gliclazide inhibition of Kir6.2/SUR1 channels and reduced inhibition of Kir6.2/SUR2A-Y1206S. The latter effect can be attributed to stabilization of the cardiac channel open state by Mg-nucleotides. Using a Kir6.2 mutation that renders the KATP channel insensitive to nucleotide inhibition (Kir6.2-G334D), we showed that gliclazide abolishes the stimulatory effects of MgADP and MgATP on β-cell KATP channels. Detailed analysis suggests that the drug both reduces nucleotide binding to SUR1 and impairs the efficacy with which nucleotide binding is translated into pore opening. Mutation of one (or both) of the Walker A lysines in the catalytic site of the nucleotide-binding domains of SUR1 may have a similar effect to gliclazide on MgADP binding and transduction, but it does not appear to impair MgATP binding. Our results have implications for the therapeutic use of sulfonylureas. © 2014 Proks et al.

Detection of single electron spin resonance in a double quantum dota)

NASA Astrophysics Data System (ADS)

Koppens, F. H. L.; Buizert, C.; Vink, I. T.; Nowack, K. C.; Meunier, T.; Kouwenhoven, L. P.; Vandersypen, L. M. K.

2007-04-01

Spin-dependent transport measurements through a double quantum dot are a valuable tool for detecting both the coherent evolution of the spin state of a single electron, as well as the hybridization of two-electron spin states. In this article, we discuss a model that describes the transport cycle in this regime, including the effects of an oscillating magnetic field (causing electron spin resonance) and the effective nuclear fields on the spin states in the two dots. We numerically calculate the current flow due to the induced spin flips via electron spin resonance, and we study the detector efficiency for a range of parameters. The experimental data are compared with the model and we find a reasonable agreement.

Function and CO binding properties of the NiFe complex in carbon monoxide dehydrogenase from Clostridium thermoaceticum.

PubMed

Shin, W; Lindahl, P A

1992-12-29

Adding 1,10-phenanthroline to carbon monoxide dehydrogenase from Clostridium thermoaceticum results in the complete loss of the NiFeC EPR signal and the CO/acetyl-CoA exchange activity. Other EPR signals characteristic of the enzyme (the gav = 1.94 and gav = 1.86 signals) and the CO oxidation activity are completely unaffected by the 1,10-phenanthroline treatment. This indicates that there are two catalytic sites on the enzyme; the NiFe complex is required for catalyzing the exchange and acetyl-CoA synthase reactions, while some other site is responsible for CO oxidation. The strength of CO binding to the NiFe complex was examined by titrating dithionite-reduced enzyme with CO. During the titration, the NiFeC EPR signal developed to a final spin intensity of 0.23 spin/alpha beta. The resulting CO titration curve (NiFeC spins/alpha beta vs CO pha beta) was fitted using two reactions: binding of CO to the oxidized NiFe complex, and reduction of the CO-bound species to a form that exhibits the NiFeC signal. Best fits yielded apparent binding constants between 6000 and 14,000 M-1 (Kd = 70-165 microM). This sizable range is due to uncertainty whether CO binds to all or only a small fraction (approximately 23%) of the NiFe complexes. Reduction of the CO-bound NiFe complex is apparently required to activate it for catalysis. The electron used for this reduction originates from the CO oxidation site, suggesting that delivery of a low-potential electron to the CO-bound NiFe complex is the physiological function of the CO oxidation reaction catalyzed by this enzyme.

Nuclear magnetic resonance studies of phenylalanine analog interactions with normal and sicklen hemoglobin

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

Lee, Y.H.

Several phenylalanine derivatives have been found to inhibit the gelation of deoxygenated sickle hemoglobin (deoxy HbS). Proton and /sup 19/F-NMR techniques were used to monitor the interaction of selected phenylalanine derivatives with the Hb molecule by using fluorine containing phenylalanine derivatives, Hb labeled at the ..beta..93 position with N-(2,2,2-trifluoroethyl) iodoacetamide (IA-F/sub 3/), and by monitoring the relaxation rates of the C2 and C4 histidine protons. The results show that the /sup 19/F spin-spin relaxation times of L-phenylalanin-4-fluorobenzylamide (PheNBz1-F), which has a deoxy HbS antigelling activity comparable to that of the amino acid, tryptophan, are affected much more strongly by interactionmore » with Hb than are those of glycin-4-fluorobenzylamide (GlyNBz1-F). In contrast, it is shown that N-(2,2,5,5-tetramethylpyrrolidin-1-oxy-3-carboxyl)-L-phenylalanine t-butyl ester (SL-Phe) exhibits specific binding to Hb, and an antigelling activity more than two orders of magnitude greater than that of phenylalanine. These results indicate that the fluorine nuclei strongly influenced by the presence of spin label nitroxide are located in a conformation within a few angstroms of the SL-Phe binding site. Proton NMR relaxation measurements of the C2 and C4 proton resonances from the ..beta..2, 4b143 and ..beta..146 histidine residues show significant and selective effects from the binding of SL-Phe to Hb, indicating that the SL-Phe binding site must be close to the side chains of these three residues. The strong antigelation activity of SL-Phe suggests that this binding site may be one of the intermolecular contact sites of importance to the deoxy HbS aggregation process.« less

Squeezed spin states: Squeezing the spin uncertainty relations

NASA Technical Reports Server (NTRS)

Kitagawa, Masahiro; Ueda, Masahito

1993-01-01

The notion of squeezing in spin systems is clarified, and the principle for spin squeezing is shown. Two twisting schemes are proposed as building blocks for spin squeezing and are shown to reduce the standard quantum noise, s/2, of the coherent S-spin state down to the order of S(sup 1/3) and 1/2. Applications to partition noise suppression are briefly discussed.

Spin correlations in quantum wires

NASA Astrophysics Data System (ADS)

Sun, Chen; Pokrovsky, Valery L.

2015-04-01

We consider theoretically spin correlations in a one-dimensional quantum wire with Rashba-Dresselhaus spin-orbit interaction (RDI). The correlations of noninteracting electrons display electron spin resonance at a frequency proportional to the RDI coupling. Interacting electrons, upon varying the direction of the external magnetic field, transit from the state of Luttinger liquid (LL) to the spin-density wave (SDW) state. We show that the two-time total-spin correlations of these states are significantly different. In the LL, the projection of total spin to the direction of the RDI-induced field is conserved and the corresponding correlator is equal to zero. The correlators of two components perpendicular to the RDI field display a sharp electron-spin resonance driven by the RDI-induced intrinsic field. In contrast, in the SDW state, the longitudinal projection of spin dominates, whereas the transverse components are suppressed. This prediction indicates a simple way for an experimental diagnostic of the SDW in a quantum wire. We point out that the Luttinger model does not respect the spin conservation since it assumes the infinite Fermi sea. We propose a proper cutoff to correct this failure.

Long-time predictability in disordered spin systems following a deep quench

NASA Astrophysics Data System (ADS)

Ye, J.; Gheissari, R.; Machta, J.; Newman, C. M.; Stein, D. L.

2017-04-01

We study the problem of predictability, or "nature vs nurture," in several disordered Ising spin systems evolving at zero temperature from a random initial state: How much does the final state depend on the information contained in the initial state, and how much depends on the detailed history of the system? Our numerical studies of the "dynamical order parameter" in Edwards-Anderson Ising spin glasses and random ferromagnets indicate that the influence of the initial state decays as dimension increases. Similarly, this same order parameter for the Sherrington-Kirkpatrick infinite-range spin glass indicates that this information decays as the number of spins increases. Based on these results, we conjecture that the influence of the initial state on the final state decays to zero in finite-dimensional random-bond spin systems as dimension goes to infinity, regardless of the presence of frustration. We also study the rate at which spins "freeze out" to a final state as a function of dimensionality and number of spins; here the results indicate that the number of "active" spins at long times increases with dimension (for short-range systems) or number of spins (for infinite-range systems). We provide theoretical arguments to support these conjectures, and also study analytically several mean-field models: the random energy model, the uniform Curie-Weiss ferromagnet, and the disordered Curie-Weiss ferromagnet. We find that for these models, the information contained in the initial state does not decay in the thermodynamic limit—in fact, it fully determines the final state. Unlike in short-range models, the presence of frustration in mean-field models dramatically alters the dynamical behavior with respect to the issue of predictability.

Long-time predictability in disordered spin systems following a deep quench.

PubMed

Ye, J; Gheissari, R; Machta, J; Newman, C M; Stein, D L

2017-04-01

We study the problem of predictability, or "nature vs nurture," in several disordered Ising spin systems evolving at zero temperature from a random initial state: How much does the final state depend on the information contained in the initial state, and how much depends on the detailed history of the system? Our numerical studies of the "dynamical order parameter" in Edwards-Anderson Ising spin glasses and random ferromagnets indicate that the influence of the initial state decays as dimension increases. Similarly, this same order parameter for the Sherrington-Kirkpatrick infinite-range spin glass indicates that this information decays as the number of spins increases. Based on these results, we conjecture that the influence of the initial state on the final state decays to zero in finite-dimensional random-bond spin systems as dimension goes to infinity, regardless of the presence of frustration. We also study the rate at which spins "freeze out" to a final state as a function of dimensionality and number of spins; here the results indicate that the number of "active" spins at long times increases with dimension (for short-range systems) or number of spins (for infinite-range systems). We provide theoretical arguments to support these conjectures, and also study analytically several mean-field models: the random energy model, the uniform Curie-Weiss ferromagnet, and the disordered Curie-Weiss ferromagnet. We find that for these models, the information contained in the initial state does not decay in the thermodynamic limit-in fact, it fully determines the final state. Unlike in short-range models, the presence of frustration in mean-field models dramatically alters the dynamical behavior with respect to the issue of predictability.

The role of solitons on the tunneling magnetoresistance through a double-stranded DNA molecule

NASA Astrophysics Data System (ADS)

Ashhadi, M.

2018-07-01

We have studied the role of solitons on the spin-dependent transport properties of through a double-stranded DNA (dsDNA) molecule attached to two the semi-infinite ferromagnetic (FM) electrodes. The work is based on a tight-binding Hamiltonian model within the framework of a generalized Green's function technique and relies on the Landauer-Bütikker formalism as the basis for studying the current-voltage characteristic of this system. The conductance properties of the spin system are studied for a ladder model for poly (dG)-poly (dC) DNA molecule. Our calculations indicate that the presence of a homogeneous distribution of the solitons along the molecular, as a sublattice of the correlated solitons, gives rise to significant enhancement in the density of states within the bandgap and large enhancement in conductance and the current-voltage characteristic. It is also shown that tunnel magnetoresistance (TMR) decreases in compared with TMR obtained in the absence of solitons.

Diverse magnetic quantization in bilayer silicene

NASA Astrophysics Data System (ADS)

Do, Thi-Nga; Shih, Po-Hsin; Gumbs, Godfrey; Huang, Danhong; Chiu, Chih-Wei; Lin, Ming-Fa

2018-03-01

The generalized tight-binding model is developed to investigate the rich and unique electronic properties of A B -bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction and valence bands, with an observable energy gap, displays unusual energy dispersions. Each group of conduction/valence Landau levels (LLs) is further classified into four subgroups, i.e., the sublattice- and spin-dominated LL subgroups. The magnetic-field-dependent LL energy spectra exhibit irregular behavior corresponding to the critical points of the band structure. Moreover, the electric field can induce many LL anticrossings. The main features of the LLs are uncovered with many van Hove singularities in the density-of-states and nonuniform delta-function-like peaks in the magnetoabsorption spectra. The feature-rich magnetic quantization directly reflects the geometric symmetries, intralayer and interlayer atomic interactions, spin-orbital couplings, and field effects. The results of this work can be applied to novel designs of Si-based nanoelectronics and nanodevices with enhanced mobilities.

Theoretical approach to resonant inelastic x-ray scattering in iron-based superconductors at the energy scale of the superconducting gap

PubMed Central

Marra, Pasquale; van den Brink, Jeroen; Sykora, Steffen

2016-01-01

We develop a phenomenological theory to predict the characteristic features of the momentum-dependent scattering amplitude in resonant inelastic x-ray scattering (RIXS) at the energy scale of the superconducting gap in iron-based super-conductors. Taking into account all relevant orbital states as well as their specific content along the Fermi surface we evaluate the charge and spin dynamical structure factors for the compounds LaOFeAs and LiFeAs, based on tight-binding models which are fully consistent with recent angle-resolved photoemission spectroscopy (ARPES) data. We find a characteristic intensity redistribution between charge and spin dynamical structure factors which discriminates between sign-reversing and sign-preserving quasiparticle excitations. Consequently, our results show that RIXS spectra can distinguish between s± and s++ wave gap functions in the singlet pairing case. In addition, we find that an analogous intensity redistribution at small momenta can reveal the presence of a chiral p-wave triplet pairing. PMID:27151253

Spin-state responses to light impurity substitution in low-spin perovskite LaCoO3

NASA Astrophysics Data System (ADS)

Tomiyasu, Keisuke; Kubota, Yuuki; Shimomura, Saya; Onodera, Mitsugi; Koyama, Syun-Ichi; Nojima, Tsutomu; Ishihara, Sumio; Nakao, Hironori; Murakami, Youichi

2013-06-01

We studied the spin-state responses to light impurity substitution in low-spin perovskite LaCoO3 (Co3+: d6) through magnetization, x-ray fluorescence, and electrical resistivity measurements of single-crystal LaCo0.99M0.01O3 (M = Cr, Mn, Fe, Ni). In the magnetization curves measured at 1.8 K, a change in the spin-state was not observed for Cr, Mn, or Fe substitution but was observed for Ni substitution. Strong magnetic anisotropy was also found in the Ni-substituted sample. The fluorescence measurements revealed that the valences were roughly estimated to be Cr3+, Mn(4-δ)+, Fe(3+δ')+, and Ni3+. From the observed chemical trends, we propose that the chemical potential is a key factor in inducing the change of the low-spin state. By expanding a model of the ferromagnetic spin-state heptamer generated by hole doping [Podlesnyak , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.101.247603 101, 247603 (2008)], the emergence of highly anisotropic spin-state molecular ferromagnets induced by low-spin Ni3+ with Jahn-Teller activity is suggested. We also discuss applicability of the present results to other materials with Fe (d6).

Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

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

Kocharian, Armen N.; Fernando, Gayanath W.; Fang, Kun

Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges andmore » opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters) engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.« less

Memory-built-in quantum cloning in a hybrid solid-state spin register

NASA Astrophysics Data System (ADS)

Wang, Weibin; Zu, Chong; He, Li; Zhang, Wengang; Duan, Luming

2015-05-01

As a way to circumvent the quantum no-cloning theorem, approximate quantum cloning protocols have received wide attention with remarkable applications. Copying of quantum states to memory qubits provides an important strategy for eavesdropping in quantum cryptography. We report an experiment that realizes cloning of quantum states from an electron spin to a nuclear spin in a hybrid solid-state spin register with near-optimal fidelity. The nuclear spin provides an ideal memory qubit at room temperature, which stores the cloned quantum states for a millisecond under ambient conditions, exceeding the lifetime of the original quantum state carried by the electron spin by orders of magnitude, and making it an ideal memory qubit. Our experiment is based on control of an individual nitrogen vacancy (NV) center in the diamond, which is a diamond defect that attracts strong interest in recent years with great potential for implementation of quantum information protocols.

Mechanism of nuclear spin initiated para-H2 to ortho-H2 conversion.

PubMed

Buntkowsky, G; Walaszek, B; Adamczyk, A; Xu, Y; Limbach, H-H; Chaudret, B

2006-04-28

In this paper a quantitative explanation for a diamagnetic ortho/para H2 conversion is given. The description is based on the quantum-mechanical density matrix formalism originally developed by Alexander and Binsch for studies of exchange processes in NMR spectra. Only the nuclear spin system is treated quantum-mechanically. Employing the model of a three spin system, the reactions of the hydrogen gas with the catalysts are treated as a phenomenological rate process, described by a rate constant. Numerical calculations reveal that for nearly all possible geometrical arrangements of the three spin system an efficient spin conversion is obtained. Only in the chemically improbable case of a linear group H-X-H no spin conversion is obtained. The efficiency of the spin conversion depends strongly on the lifetime of the H-X-H complex and on the presence of exchange interactions between the two hydrogens. Even moderate exchange couplings cause a quench of the spin conversion. Thus a sufficiently strong binding of the dihydrogen to the S spin is necessary to render the quenching by the exchange interaction ineffective.

Role of spin diffusion in current-induced domain wall motion for disordered ferromagnets

NASA Astrophysics Data System (ADS)

Akosa, Collins Ashu; Kim, Won-Seok; Bisig, André; Kläui, Mathias; Lee, Kyung-Jin; Manchon, Aurélien

2015-03-01

Current-induced spin transfer torque and magnetization dynamics in the presence of spin diffusion in disordered magnetic textures is studied theoretically. We demonstrate using tight-binding calculations that weak, spin-conserving impurity scattering dramatically enhances the nonadiabaticity. To further explore this mechanism, a phenomenological drift-diffusion model for incoherent spin transport is investigated. We show that incoherent spin diffusion indeed produces an additional spatially dependent torque of the form ˜∇2[m ×(u .∇ ) m ] +ξ ∇2[(u .∇ ) m ] , where m is the local magnetization direction, u is the direction of injected current, and ξ is a parameter characterizing the spin dynamics (precession, dephasing, and spin-flip). This torque, which scales as the inverse square of the domain wall width, only weakly enhances the longitudinal velocity of a transverse domain wall but significantly enhances the transverse velocity of vortex walls. The spatial-dependent spin transfer torque uncovered in this study is expected to have significant impact on the current-driven motion of abrupt two-dimensional textures such as vortices, skyrmions, and merons.

Kinetics of rapid covalent bond formation of aniline with humic acid: ESR investigations with nitroxide spin labels

NASA Astrophysics Data System (ADS)

Glinka, Kevin; Matthies, Michael; Theiling, Marius; Hideg, Kalman; Steinhoff, Heinz-Jürgen

2016-04-01

Sulfonamide antibiotics used in livestock farming are distributed to farmland by application of slurry as fertilizer. Previous work suggests rapid covalent binding of the aniline moiety to humic acids found in soil. In the current work, kinetics of this binding were measured in X-band EPR spectroscopy by incubating Leonardite humic acid (LHA) with a paramagnetic aniline spin label (anilino-NO (2,5,5-Trimethyl-2-(3-aminophenyl)pyrrolidin-1-oxyl)). Binding was detected by a pronounced broadening of the spectral lines after incubation of LHA with anilino-NO. The time evolution of the amplitude of this feature was used for determining the reaction kinetics. Single- and double-exponential models were fitted to the data obtained for modelling one or two first-order reactions. Reaction rates of 0.16 min-1 and 0.012 min-1, were found respectively. Addition of laccase peroxidase did not change the kinetics but significantly enhanced the reacting fraction of anilino-NO. This EPR-based method provides a technically simple and effective method for following rapid binding processes of a xenobiotic substance to humic acids.

A momentum-space formulation without partial wave decomposition for scattering of two spin-half particles

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

Fachruddin, Imam, E-mail: imam.fachruddin@sci.ui.ac.id; Salam, Agus

2016-03-11

A new momentum-space formulation for scattering of two spin-half particles, both either identical or unidentical, is formulated. As basis states the free linear-momentum states are not expanded into the angular-momentum states, the system’s spin states are described by the product of the spin states of the two particles, and the system’s isospin states by the total isospin states of the two particles. We evaluate the Lippmann-Schwinger equations for the T-matrix elements in these basis states. The azimuthal behavior of the potential and of the T-matrix elements leads to a set of coupled integral equations for the T-matrix elements in twomore » variables only, which are the magnitude of the relative momentum and the scattering angle. Some symmetry relations for the potential and the T-matrix elements reduce the number of the integral equations to be solved. A set of six spin operators to express any interaction of two spin-half particles is introduced. We show the spin-averaged differential cross section as being calculated in terms of the solution of the set of the integral equations.« less

Laser photoelectron spectroscopy of MnH - and FeH - : Electronic structures of the metal hydrides, identification of a low-spin excited state of MnH, and evidence for a low-spin ground state of FeH

NASA Astrophysics Data System (ADS)

Stevens, Amy E.; Feigerle, C. S.; Lineberger, W. C.

1983-05-01

The laser photoelectron spectra of MnH- and MnD-, and FeH- and FeD- are reported. A qualitative description of the electronic structure of the low-spin and high-spin states of the metal hydrides is developed, and used to interpret the spectra. A diagonal transition in the photodetachment to the known high-spin, 7Σ+, ground state of MnH is observed. An intense off-diagonal transition to a state of MnH, at 1725±50 cm-1 excitation energy, is attributed to loss of an antibonding electron from MnH-, to yield a low-spin quintet state of MnH. For FeH- the photodetachment to the ground state is an off-diagonal transition, attributed to loss of the antibonding electron from FeH-, to yield a low-spin quartet ground state of FeH. A diagonal transition results in an FeH state at 1945±55 cm-1; this state of FeH is assigned as the lowest-lying high-spin sextet state of FeH. An additional excited state of MnH and two other excited states of FeH are observed. Excitation energies for all the states are reported; vibrational frequencies and bond lengths for the ions and several states of the neutrals are also determined from the spectra. The electron affinity of MnH is found to be 0.869±0.010 eV; and the electron affinity of FeH is determined to be 0.934±0.011 eV. Spectroscopic constants for the various deuterides are also reported.

Interactions of the GM2 activator protein with phosphatidylcholine bilayers: a site-directed spin-labeling power saturation study.

PubMed

Mathias, Jordan D; Ran, Yong; Carter, Jeffery D; Fanucci, Gail E

2009-09-02

The GM2 activator protein (GM2AP) is an accessory protein that is an essential component in the catabolism of the ganglioside GM2. A function of GM2AP is to bind and extract GM2 from intralysosomal vesicles, forming a soluble protein-lipid complex, which interacts with the hydrolase Hexosaminidase A, the enzyme that cleaves the terminal sugar group of GM2. Here, we used site-directed spin labeling with power saturation electron paramagnetic resonance to determine the surface-bound orientation of GM2AP upon phosphatidylcholine vesicles. Because GM2AP extracts lipid ligands from the vesicle and is undergoing exchange on and off the vesicle surface, we utilized a nickel-chelating lipid to localize the paramagnetic metal collider to the lipid bilayer-aqueous interface. Spin-labeled sites that collide with the lipid-bound metal relaxing agent provide a means for mapping sites of the protein that interact with the lipid bilayer interface. Results show that GM2AP binds to lipid bilayers such that the residues lining the lipid-binding cavity lie on the vesicle surface. This orientation creates a favorable microenvironment that can allow for the lipid tails to flip out of the bilayer directly into the hydrophobic pocket of GM2AP.

Lower limits of spin detection efficiency for two-parameter two-qubit (TPTQ) states with non-ideal ferromagnetic detectors

NASA Astrophysics Data System (ADS)

Majd, Nayereh; Ghasemi, Zahra

2016-10-01

We have investigated a TPTQ state as an input state of a non-ideal ferromagnetic detectors. Minimal spin polarization required to demonstrate spin entanglement according to entanglement witness and CHSH inequality with respect to (w.r.t.) their two free parameters have been found, and we have numerically shown that the entanglement witness is less stringent than the direct tests of Bell's inequality in the form of CHSH in the entangled limits of its free parameters. In addition, the lower limits of spin detection efficiency fulfilling secure cryptographic key against eavesdropping have been derived. Finally, we have considered TPTQ state as an output of spin decoherence channel and the region of ballistic transmission time w.r.t. spin relaxation time and spin dephasing time has been found.

Spin-labelling study of interactions of ovalbumin with multilamellar liposomes and specific anti-ovalbumin antibodies.

PubMed

Brgles, Marija; Mirosavljević, Krunoslav; Noethig-Laslo, Vesna; Frkanec, Ruza; Tomasić, Jelka

2007-03-10

Ovalbumin (OVA) has been used continuously as the model antigen in numerous studies of immune reactions and antigen processing, very often encapsulated into liposomes. The purpose of this work was to study the possible interactions of spin-labelled OVA and lipids in liposomal membranes using electron spin resonance (ESR) spectroscopy. OVA was covalently spin-labelled with 4-maleimido-2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO-maleimide), characterized and encapsulated into multilamellar, negatively charged liposomes. ESR spectra of this liposomal preparation gave evidence for the interaction of OVA with the lipid bilayers. Such an interaction was also evidenced by the ESR spectra of liposomal preparation containing OVA, where liposomes were spin-labelled with n-doxyl stearic acids. The spin-labelled OVA retains its property to bind specific anti-OVA antibodies, as shown by ESR spectroscopy, but also in ELISA for specific anti-OVA IgG.

Unambiguously identifying spin states of transition-metal ions in the Earth (Invited)

NASA Astrophysics Data System (ADS)

Hsu, H.

2010-12-01

The spin state of a transition-metal ion in crystalline solids, defined by the number of unpaired electrons in the ion’s incomplete 3d shell, may vary with many factors, such as temperature, pressure, strain, and the local atomic configuration, to name a few. Such a phenomenon, known as spin-state crossover, plays a crucial role in spintronic materials. Recently, the pressure-induced spin-state crossover in iron-bearing minerals has been recognized to affect the minerals’ structural and elastic properties. However, the detailed mechanism of such crossover in iron-bearing magnesium silicate perovskite, the most abundant mineral in the Earth, remains unclear. A significant part of this confusion arises from the difficulty in reliably extracting the spin state from experiments. For the same reason, the thermally-induced spin-state crossover in lanthanum cobaltite (LaCoO3) has been controversial for more than four decades. In this talk, I will discuss how first-principle calculations can help clarifying these long-standing controversies. In addition to the total energy, equation of state, and elastic properties of each spin state, first-principle calculations also predict the electric field gradient (EFG) at the nucleus of each transition-metal ion. Our calculations showed that the nuclear EFG, a quantity that can be measured via Mössbauer or nuclear magnetic resonance (NMR) spectroscopy, depends primarily on the spin state, irrespective of the concentration or configuration of transition-metal ions. Such robustness makes EFG a unique fingerprint to identify the spin state. The combination of first-principle calculations and Mössbauer/NMR spectroscopy can therefore be a reliable and efficient approach in tackling spin-state crossover problems in the Earth. This work was primarily supported by the MRSEC Program of NSF under Awards Number DMR-0212302 and DMR-0819885, and partially supported by NSF under ATM-0428774 (V-Lab), EAR-1019853, and EAR-0810272. The computations were performed mainly at the Minnesota Supercomputing Institute (MSI).

Magnetoelectric Effect in a Spin-State Transition System

NASA Astrophysics Data System (ADS)

Naka, Makoto; Mizoguchi, Eriko; Nasu, Joji; Ishihara, Sumio

2018-06-01

Magnetic, dielectric, and magnetoelectric properties in a spin-state transition system are examined, motivated by the recent discovery of multiferroic behavior in a cobalt oxide. We construct an effective model Hamiltonian on the basis of the two-orbital Hubbard model, in which the spin-state degrees of freedom in magnetic ions couple with ferroelectric-type lattice distortions. A phase transition occurs from the high-temperature low-spin phase to the low-temperature high-spin ferroelectric phase with an accompanying increase in spin entropy. The calculated results are consistent with the experimental pressure-temperature phase diagram. We predict the magnetic-field induced electric polarization in the low-spin paraelectric phase near the ferroelectric phase boundary.

High spin systems with orbital degeneracy.

PubMed

Shen, Shun-Qing; Xie, X C; Zhang, F C

2002-01-14

High-spin systems with orbital degeneracy are studied in the large spin limit. In the absence of Hund's coupling, the classical spin model is mapped onto disconnected orbital systems with spins up and down, respectively. The ground state of the isotropic model is an orbital valence bond state where each bond is an orbital singlet with parallel spins, and neighboring bonds interact antiferromagnetically. Possible relevance to the transition metal oxides is discussed.

Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

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

Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi

As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarizedmore » electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of {sup 75}As, {sup 69}Ga and {sup 71}Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.« less

Thermodynamic properties of Fermi gases in states with defined many-body spins

NASA Astrophysics Data System (ADS)

Yurovsky, Vladimir

2016-05-01

Zero-range interactions in cold spin- 1 / 2 Fermi gases can be described by single interaction strength, since collisions of atoms in the same spin state are forbidden by the Pauli principle. In a spin-independent trap potential (even in the presence of a homogeneous spin-dependent external field), the gas can persist in a state with the given many-body spin, since the spin operator commutes with the Hamiltonian. Spin and spatial degrees of freedom in such systems are separated, and the spin and spatial wavefunctions form non-Abelian irreducible representations of the symmetric group, unless the total spin is S = N / 2 for N atoms (see). Although the total wavefunction, being a linear combination of products of the spin and spatial functions, is permutation-antisymmetric, the non-Abelian permutation symmetry is disclosed in the matrix elements and, as demonstrated here, in thermodynamic properties. The effects include modification of the specific heat and compressibility of the gas.

Dynamic spin injection into a quantum well coupled to a spin-split bound state

NASA Astrophysics Data System (ADS)

Maslova, N. S.; Rozhansky, I. V.; Mantsevich, V. N.; Arseyev, P. I.; Averkiev, N. S.; Lähderanta, E.

2018-05-01

We present a theoretical analysis of dynamic spin injection due to spin-dependent tunneling between a quantum well (QW) and a bound state split in spin projection due to an exchange interaction or external magnetic field. We focus on the impact of Coulomb correlations at the bound state on spin polarization and sheet density kinetics of the charge carriers in the QW. The theoretical approach is based on kinetic equations for the electron occupation numbers taking into account high order correlation functions for the bound state electrons. It is shown that the on-site Coulomb repulsion leads to an enhanced dynamic spin polarization of the electrons in the QW and a delay in the carriers tunneling into the bound state. The interplay of these two effects leads to nontrivial dependence of the spin polarization degree, which can be probed experimentally using time-resolved photoluminescence experiments. It is demonstrated that the influence of the Coulomb interactions can be controlled by adjusting the relaxation rates. These findings open a new way of studying the Hubbard-like electron interactions experimentally.

Designing Quantum Spin-Orbital Liquids in Artificial Mott Insulators

PubMed Central

Dou, Xu; Kotov, Valeri N.; Uchoa, Bruno

2016-01-01

Quantum spin-orbital liquids are elusive strongly correlated states of matter that emerge from quantum frustration between spin and orbital degrees of freedom. A promising route towards the observation of those states is the creation of artificial Mott insulators where antiferromagnetic correlations between spins and orbitals can be designed. We show that Coulomb impurity lattices on the surface of gapped honeycomb substrates, such as graphene on SiC, can be used to simulate SU(4) symmetric spin-orbital lattice models. We exploit the property that massive Dirac fermions form mid-gap bound states with spin and valley degeneracies in the vicinity of a Coulomb impurity. Due to electronic repulsion, the antiferromagnetic correlations of the impurity lattice are driven by a super-exchange interaction with SU(4) symmetry, which emerges from the bound states degeneracy at quarter filling. We propose that quantum spin-orbital liquids can be engineered in artificially designed solid-state systems at vastly higher temperatures than achievable in optical lattices with cold atoms. We discuss the experimental setup and possible scenarios for candidate quantum spin-liquids in Coulomb impurity lattices of various geometries. PMID:27553516

The influence of further-neighbor spin-spin interaction on a ground state of 2D coupled spin-electron model in a magnetic field

NASA Astrophysics Data System (ADS)

Čenčariková, Hana; Strečka, Jozef; Gendiar, Andrej; Tomašovičová, Natália

2018-05-01

An exhaustive ground-state analysis of extended two-dimensional (2D) correlated spin-electron model consisting of the Ising spins localized on nodal lattice sites and mobile electrons delocalized over pairs of decorating sites is performed within the framework of rigorous analytical calculations. The investigated model, defined on an arbitrary 2D doubly decorated lattice, takes into account the kinetic energy of mobile electrons, the nearest-neighbor Ising coupling between the localized spins and mobile electrons, the further-neighbor Ising coupling between the localized spins and the Zeeman energy. The ground-state phase diagrams are examined for a wide range of model parameters for both ferromagnetic as well as antiferromagnetic interaction between the nodal Ising spins and non-zero value of external magnetic field. It is found that non-zero values of further-neighbor interaction leads to a formation of new quantum states as a consequence of competition between all considered interaction terms. Moreover, the new quantum states are accompanied with different magnetic features and thus, several kinds of field-driven phase transitions are observed.

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.

Quantum computational universality of the Cai-Miyake-Dür-Briegel two-dimensional quantum state from Affleck-Kennedy-Lieb-Tasaki quasichains

NASA Astrophysics Data System (ADS)

Wei, Tzu-Chieh; Raussendorf, Robert; Kwek, Leong Chuan

2011-10-01

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, Dür, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.052309 82, 052309 (2010)]. They showed that this state enables universal quantum computation by single-spin measurements. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain can be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. We further argue that a two-dimensional cluster state can be distilled from the Cai-Miyake-Dür-Briegel state.

Evidence for a temperature-induced spin-state transition of Co3+ in La2-xSrxCoO4

NASA Astrophysics Data System (ADS)

Hollmann, N.; Haverkort, M. W.; Benomar, M.; Cwik, M.; Braden, M.; Lorenz, T.

2011-05-01

We study the magnetic susceptibility of mixed-valent La2-xSrxCoO4 single crystals in the doping range of 0.5⩽x⩽0.8 for temperatures up to 1000 K. The magnetism below room temperature is described by paramagnetic Co2+ in the high-spin state and by Co3+ in the nonmagnetic low-spin state. At high temperatures, an increase in susceptibility is seen, which we attribute to a temperature-induced spin-state transition of Co3+. The susceptibility is analyzed by comparison to full-multiplet calculations for the thermal population of the high- and intermediate-spin states of Co3+.

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

NASA Astrophysics Data System (ADS)

He, H.; Zhang, W. Y.

2008-02-01

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

Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics.

PubMed

Gani, Terry Z H; Kulik, Heather J

2017-11-14

Accurate predictions of spin-state ordering, reaction energetics, and barrier heights are critical for the computational discovery of open-shell transition-metal (TM) catalysts. Semilocal approximations in density functional theory, such as the generalized gradient approximation (GGA), suffer from delocalization error that causes them to overstabilize strongly bonded states. Descriptions of energetics and bonding are often improved by introducing a fraction of exact exchange (e.g., erroneous low-spin GGA ground states are instead correctly predicted as high-spin with a hybrid functional). The degree of spin-splitting sensitivity to exchange can be understood based on the chemical composition of the complex, but the effect of exchange on reaction energetics within a single spin state is less well-established. Across a number of model iron complexes, we observe strong exchange sensitivities of reaction barriers and energies that are of the same magnitude as those for spin splitting energies. We rationalize trends in both reaction and spin energetics by introducing a measure of delocalization, the bond valence of the metal-ligand bonds in each complex. The bond valence thus represents a simple-to-compute property that unifies understanding of exchange sensitivity for catalytic properties and spin-state ordering in TM complexes. Close agreement of the resulting per-metal-organic-bond sensitivity estimates, together with failure of alternative descriptors demonstrates the utility of the bond valence as a robust descriptor of how differences in metal-ligand delocalization produce differing relative energetics with exchange tuning. Our unified description explains the overall effect of exact exchange tuning on the paradigmatic two-state FeO + /CH 4 reaction that combines challenges of spin-state and reactivity predictions. This new descriptor-sensitivity relationship provides a path to quantifying how predictions in transition-metal complex screening are sensitive to the method used.

Room-temperature cavity quantum electrodynamics with strongly coupled Dicke states

NASA Astrophysics Data System (ADS)

Breeze, Jonathan D.; Salvadori, Enrico; Sathian, Juna; Alford, Neil McN.; Kay, Christopher W. M.

2017-09-01

The strong coupling regime is essential for efficient transfer of excitations between states in different quantum systems on timescales shorter than their lifetimes. The coupling of single spins to microwave photons is very weak but can be enhanced by increasing the local density of states by reducing the magnetic mode volume of the cavity. In practice, it is difficult to achieve both small cavity mode volume and low cavity decay rate, so superconducting metals are often employed at cryogenic temperatures. For an ensembles of N spins, the spin-photon coupling can be enhanced by √{N } through collective spin excitations known as Dicke states. For sufficiently large N the collective spin-photon coupling can exceed both the spin decoherence and cavity decay rates, making the strong-coupling regime accessible. Here we demonstrate strong coupling and cavity quantum electrodynamics in a solid-state system at room-temperature. We generate an inverted spin-ensemble with N 1015 by photo-exciting pentacene molecules into spin-triplet states with spin dephasing time T2* 3 μs. When coupled to a 1.45 GHz TE01δ mode supported by a high Purcell factor strontium titanate dielectric cavity (Vm 0.25 cm3, Q 8,500), we observe Rabi oscillations in the microwave emission from collective Dicke states and a 1.8 MHz normal-mode splitting of the resultant collective spin-photon polariton. We also observe a cavity protection effect at the onset of the strong-coupling regime which decreases the polariton decay rate as the collective coupling increases.

Coexistence of long-range cycloidal order and spin-cluster glass state in the multiferroic BaYFeO4.

PubMed

Ghara, Somnath; Sundaresan, A

2018-06-20

We report the presence of spin glass state below the cycloidal spin ordering in the multiferroic BaYFeO 4 . This compound is known to crystallize in an orthorhombic structure with a centrosymmetric space group Pnma and exhibits two successive antiferromagnetic phase transitions. Upon cooling, it undergoes a spin density wave (SDW)-like antiferromagnetic ordering at T N1 ~ 48 K and a cycloidal ordering at T N2 ~ 35 K. Using dc magnetic memory effect and magnetization relaxation studies, we have shown that this oxide undergoes a reentrant spin glass transition below T * ~ 17 K. Our analysis suggests the presence of spin clusters in the glassy state. The coexistence of spin-cluster glass and long-range cycloidal ordered states results in an exchange bias effect at 2 K. The origin of the glassy state has been attributed to freezing of some Fe 3+ moments, which do not participate in the long-range ordering.

Tuning Interfacial States Using Organic Molecules as Spin Filters

NASA Astrophysics Data System (ADS)

Deloach, Andrew; Wang, Jingying; Papa, Christopher M.; Myahkostupov, Mykhaylo; Castellano, Felix N.; Dougherty, Daniel B.; Jiang, Wei; Liu, Feng

Organic semiconductors are known to have long spin relaxation times which makes them a good candidate for spintronics. However, an issue with these materials is that at metal-organic interfaces there is a conductivity mismatch problem that suppresses spin injection. To overcome this, orbital mixing at the interface can be tuned with an organic spacer layer to promote the formation of spin polarized interface states. These states act as a ``spin filters'' and have been proposed as an explanation for the large tunneling magnetoresistance seen in devices using tris-(8-hydroxyquinolate)-aluminum(Alq3). Here, we show that the spin polarized interface states can be tuned from metallic to resistive by subtle changes in molecular orbitals. This is done using spin polarized scanning tunneling microscopy with three different tris-(8-hydroxyquinolate) compounds: aluminum, chromium, and iron. Differences in d-orbital mixing results in different mechanisms of interfacial coupling, giving rise to metallic or resistive interface states. Supported by the U.S. DoE award No. DE-SC0010324.

Coexistence of long-range cycloidal order and spin-cluster glass state in the multiferroic BaYFeO4

NASA Astrophysics Data System (ADS)

Ghara, Somnath; Sundaresan, A.

2018-06-01

We report the presence of spin glass state below the cycloidal spin ordering in the multiferroic BaYFeO4. This compound is known to crystallize in an orthorhombic structure with a centrosymmetric space group Pnma and exhibits two successive antiferromagnetic phase transitions. Upon cooling, it undergoes a spin density wave (SDW)-like antiferromagnetic ordering at T N1 ~ 48 K and a cycloidal ordering at T N2 ~ 35 K. Using dc magnetic memory effect and magnetization relaxation studies, we have shown that this oxide undergoes a reentrant spin glass transition below T * ~ 17 K. Our analysis suggests the presence of spin clusters in the glassy state. The coexistence of spin-cluster glass and long-range cycloidal ordered states results in an exchange bias effect at 2 K. The origin of the glassy state has been attributed to freezing of some Fe3+ moments, which do not participate in the long-range ordering.

Spin-transfer torque in spin filter tunnel junctions

NASA Astrophysics Data System (ADS)

Ortiz Pauyac, Christian; Kalitsov, Alan; Manchon, Aurelien; Chshiev, Mairbek

2014-12-01

Spin-transfer torque in a class of magnetic tunnel junctions with noncollinear magnetizations, referred to as spin filter tunnel junctions, is studied within the tight-binding model using the nonequilibrium Green's function technique within Keldysh formalism. These junctions consist of one ferromagnet (FM) adjacent to a magnetic insulator (MI) or two FM separated by a MI. We find that the presence of the magnetic insulator dramatically enhances the magnitude of the spin-torque components compared to conventional magnetic tunnel junctions. The fieldlike torque is driven by the spin-dependent reflection at the MI/FM interface, which results in a small reduction of its amplitude when an insulating spacer (S) is inserted to decouple MI and FM layers. Meanwhile, the dampinglike torque is dominated by the tunneling electrons that experience the lowest barrier height. We propose a device of the form FM/(S)/MI/(S)/FM that takes advantage of these characteristics and allows for tuning the spin-torque magnitudes over a wide range just by rotation of the magnetization of the insulating layer.

A robust methodology to subclassify pseudokinases based on their nucleotide-binding properties

PubMed Central

Murphy, James M.; Zhang, Qingwei; Young, Samuel N.; Reese, Michael L.; Bailey, Fiona P.; Eyers, Patrick A.; Ungureanu, Daniela; Hammaren, Henrik; Silvennoinen, Olli; Varghese, Leila N.; Chen, Kelan; Tripaydonis, Anne; Jura, Natalia; Fukuda, Koichi; Qin, Jun; Nimchuk, Zachary; Mudgett, Mary Beth; Elowe, Sabine; Gee, Christine L.; Liu, Ling; Daly, Roger J.; Manning, Gerard; Babon, Jeffrey J.; Lucet, Isabelle S.

2017-01-01

Protein kinase-like domains that lack conserved residues known to catalyse phosphoryl transfer, termed pseudokinases, have emerged as important signalling domains across all kingdoms of life. Although predicted to function principally as catalysis-independent protein-interaction modules, several pseudokinase domains have been attributed unexpected catalytic functions, often amid controversy. We established a thermal-shift assay as a benchmark technique to define the nucleotide-binding properties of kinase-like domains. Unlike in vitro kinase assays, this assay is insensitive to the presence of minor quantities of contaminating kinases that may otherwise lead to incorrect attribution of catalytic functions to pseudokinases. We demonstrated the utility of this method by classifying 31 diverse pseudokinase domains into four groups: devoid of detectable nucleotide or cation binding; cation-independent nucleotide binding; cation binding; and nucleotide binding enhanced by cations. Whereas nine pseudokinases bound ATP in a divalent cation-dependent manner, over half of those examined did not detectably bind nucleotides, illustrating that pseudokinase domains predominantly function as non-catalytic protein-interaction modules within signalling networks and that only a small subset is potentially catalytically active. We propose that henceforth the thermal-shift assay be adopted as the standard technique for establishing the nucleotide-binding and catalytic potential of kinase-like domains. PMID:24107129

Regulation of Hippocampal Glutamate Receptors: Evidence for the Involvement of a Calcium-Activated Protease

NASA Astrophysics Data System (ADS)

Baudry, Michel; Lynch, Gary

1980-04-01

Specific [3H]glutamate binding to rat hippocampal membranes and the calcium-induced increase in this binding are markedly temperature-sensitive and are inhibited by alkylating or reducing agents as well as by various protease inhibitors. N-Ethylmaleimide, chloromethyl ketone derivatives of lysine and phenylalanine, and tosylarginine methyl ester decrease the maximum number of [3H]glutamate binding sites without changing their affinity for glutamate. Preincubation of the membranes with glutamate does not protect the glutamate ``receptors'' from the suppressive effects of these agents. The proteases trypsin and α -chymotrypsin increase the maximum number of [3H]glutamate binding sites. The effects of calcium on glutamate binding are different across brain regions. Cerebellar membranes are almost insensitive whereas hippocampal and striatal membranes exhibit a strong increase in the number of binding sites after exposure to even low concentrations of calcium. These results suggest that an endogenous membrane-associated thiol protease regulates the number of [3H]glutamate binding sites in hippocampal membranes and that this is the mechanism by which calcium stimulates glutamate binding. The possibility is discussed that the postulated mechanisms participate in synaptic physiology and in particular may be related to the long-term potentiation of transmission found in hippocampus under certain conditions.

Strongly Interacting Fermi Gases In Two Dimensions

DTIC Science & Technology

2012-01-03

Correlated Quantum Fluids: From Ultracold Quantum Gases to QCD Plasmas. Figure 2 Spin Transport in Spin-Imbalanced, strongly interacting...atoms becomes confined to a stack of two-dimensional layers formed by a one-dimensional optical lattice . Decreasing the dimensionality leads to the...opening of a gap in radiofrequency spectra, even on the BCS-side of a Feshbach resonance. With increasing lattice depth, the measured binding energy

Kinetic consequences of introducing a proximal selenocysteine ligand into cytochrome P450cam.

PubMed

Vandemeulebroucke, An; Aldag, Caroline; Stiebritz, Martin T; Reiher, Markus; Hilvert, Donald

2015-11-10

The structural, electronic, and catalytic properties of cytochrome P450cam are subtly altered when the cysteine that coordinates to the heme iron is replaced with a selenocysteine. To map the effects of the sulfur-to-selenium substitution on the individual steps of the catalytic cycle, we conducted a comparative kinetic analysis of the selenoenzyme and its cysteine counterpart. Our results show that the more electron-donating selenolate ligand has only negligible effects on substrate, product, and oxygen binding, electron transfer, catalytic turnover, and coupling efficiency. Off-pathway reduction of oxygen to give superoxide is the only step significantly affected by the mutation. Incorporation of selenium accelerates this uncoupling reaction approximately 50-fold compared to sulfur, but because the second electron transfer step is much faster, the impact on overall catalytic turnover is minimal. Density functional theory calculations with pure and hybrid functionals suggest that superoxide formation is governed by a delicate interplay of spin distribution, spin state, and structural effects. In light of the remarkably similar electronic structures and energies calculated for the sulfur- and selenium-containing enzymes, the ability of the heavier atom to enhance the rate of spin crossover may account for the experimental observations. Because the selenoenzyme closely mimics wild-type P450cam, even at the level of individual steps in the reaction cycle, selenium represents a unique mechanistic probe for analyzing the role of the proximal ligand and spin crossovers in P450 chemistry.

Self-organized pseudo-graphene on grain boundaries in topological band insulators

NASA Astrophysics Data System (ADS)

Slager, Robert-Jan; Juričić, Vladimir; Lahtinen, Ville; Zaanen, Jan

2016-06-01

Semimetals are characterized by nodal band structures that give rise to exotic electronic properties. The stability of Dirac semimetals, such as graphene in two spatial dimensions, requires the presence of lattice symmetries, while akin to the surface states of topological band insulators, Weyl semimetals in three spatial dimensions are protected by band topology. Here we show that in the bulk of topological band insulators, self-organized topologically protected semimetals can emerge along a grain boundary, a ubiquitous extended lattice defect in any crystalline material. In addition to experimentally accessible electronic transport measurements, these states exhibit a valley anomaly in two dimensions influencing edge spin transport, whereas in three dimensions they appear as graphenelike states that may exhibit an odd-integer quantum Hall effect. The general mechanism underlying these semimetals—the hybridization of spinon modes bound to the grain boundary—suggests that topological semimetals can emerge in any topological material where lattice dislocations bind localized topological modes.

Long-lived polarization protected by symmetry

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

Feng, Yesu; Theis, Thomas; Wu, Tung-Lin

2014-10-07

In this paper we elucidate, theoretically and experimentally, molecular motifs which permit Long-Lived Polarization Protected by Symmetry (LOLIPOPS). The basic assembly principle starts from a pair of chemically equivalent nuclei supporting a long-lived singlet state and is completed by coupling to additional pairs of spins. LOLIPOPS can be created in various sizes; here we review four-spin systems, introduce a group theory analysis of six-spin systems, and explore eight-spin systems by simulation. The focus is on AA′X{sub n}X′{sub n} spin systems, where typically the A spins are {sup 15}N or {sup 13}C and X spins are protons. We describe the symmetrymore » of the accessed states, we detail the pulse sequences used to access these states, we quantify the fraction of polarization that can be stored as LOLIPOPS, we elucidate how to access the protected states from A or from X polarization and we examine the behavior of these spin systems upon introduction of a small chemical shift difference.« less

Long-lived polarization protected by symmetry

NASA Astrophysics Data System (ADS)

Feng, Yesu; Theis, Thomas; Wu, Tung-Lin; Claytor, Kevin; Warren, Warren S.

2014-10-01

In this paper we elucidate, theoretically and experimentally, molecular motifs which permit Long-Lived Polarization Protected by Symmetry (LOLIPOPS). The basic assembly principle starts from a pair of chemically equivalent nuclei supporting a long-lived singlet state and is completed by coupling to additional pairs of spins. LOLIPOPS can be created in various sizes; here we review four-spin systems, introduce a group theory analysis of six-spin systems, and explore eight-spin systems by simulation. The focus is on AA'XnX'n spin systems, where typically the A spins are 15N or 13C and X spins are protons. We describe the symmetry of the accessed states, we detail the pulse sequences used to access these states, we quantify the fraction of polarization that can be stored as LOLIPOPS, we elucidate how to access the protected states from A or from X polarization and we examine the behavior of these spin systems upon introduction of a small chemical shift difference.

Size dependence of magnetization switching and its dispersion of Co/Pt nanodots under the assistance of radio frequency fields

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

Furuta, Masaki, E-mail: furutam@mail.tagen.tohoku.ac.jp; Okamoto, Satoshi; Kikuchi, Nobuaki

2014-04-07

We have studied the dot size dependence of microwave assisted magnetization switching (MAS) on perpendicular magnetic Co/Pt multilayer dot array. The significant microwave assistance effect has been observed over the entire dot size D ranging from 50 nm to 330 nm examined in the present study. The MAS behavior, however, critically depends on D. The excitation frequency dependence of the switching field is well consistent with the spin wave theory, indicating that the magnetization precession in MAS is in accordance with the well defined eigenmodes depending on the dot diameter. The lowest order spin wave is only excited for D ≤ 100 nm, and thenmore » the MAS effect is well consistent with that of the single macrospin prediction. On the other hand, higher order spin waves are excited for D > 100 nm, giving rise to the significant enhancement of the MAS effect. The dispersion of MAS effect also depends on D and is significantly reduced for the region of D > 100 nm. This significant reduction of the dispersion is attributed to the essential feature of the MAS effect which is insensitive to the local fluctuation of anisotropy field, such as defect, damaged layer, and so on.« less

Bilinear magnetoelectric resistance as a probe of three-dimensional spin texture in topological surface states

NASA Astrophysics Data System (ADS)

He, Pan; Zhang, Steven S.-L.; Zhu, Dapeng; Liu, Yang; Wang, Yi; Yu, Jiawei; Vignale, Giovanni; Yang, Hyunsoo

2018-05-01

Surface states of three-dimensional topological insulators exhibit the phenomenon of spin-momentum locking, whereby the orientation of an electron spin is determined by its momentum. Probing the spin texture of these states is of critical importance for the realization of topological insulator devices, but the main technique currently available is spin- and angle-resolved photoemission spectroscopy. Here we reveal a close link between the spin texture and a new kind of magnetoresistance, which depends on the relative orientation of the current with respect to the magnetic field as well as the crystallographic axes, and scales linearly with both the applied electric and magnetic fields. This bilinear magnetoelectric resistance can be used to map the spin texture of topological surface states by simple transport measurements. For a prototypical Bi2Se3 single layer, we can map both the in-plane and out-of-plane components of the spin texture (the latter arising from hexagonal warping). Theoretical calculations suggest that the bilinear magnetoelectric resistance originates from conversion of a non-equilibrium spin current into a charge current under application of the external magnetic field.

Signatures of spin-orbital states of t2g 2 system in optical conductivity: R VO3 (R =Y and La)

NASA Astrophysics Data System (ADS)

Kim, Minjae

2018-04-01

We investigate signatures of the spin and orbital states of R VO3 (R =Y and La) in optical conductivity using density functional theory plus dynamical mean-field theory (DFT+DMFT). From the assignment of multiplet state configurations to optical transitions, the DFT+DMFT reproduces experimental temperature-dependent evolutions of optical conductivity for both YVO3 and LaVO3. We also show that the optical conductivity is a useful quantity to probe the evolution of the orbital state even in the absence of spin order. The result provides a reference to investigate the spin and orbital states of t2g 2 vanadate systems, which is an important issue for both fundamental physics on spin and orbital states and applications of vanadates by means of orbital state control.

Integrating Solid-State NMR and Computational Modeling to Investigate the Structure and Dynamics of Membrane-Associated Ghrelin

PubMed Central

Els-Heindl, Sylvia; Chollet, Constance; Scheidt, Holger A.; Beck-Sickinger, Annette G.; Meiler, Jens; Huster, Daniel

2015-01-01

The peptide hormone ghrelin activates the growth hormone secretagogue receptor 1a, also known as the ghrelin receptor. This 28-residue peptide is acylated at Ser3 and is the only peptide hormone in the human body that is lipid-modified by an octanoyl group. Little is known about the structure and dynamics of membrane-associated ghrelin. We carried out solid-state NMR studies of ghrelin in lipid vesicles, followed by computational modeling of the peptide using Rosetta. Isotropic chemical shift data of isotopically labeled ghrelin provide information about the peptide’s secondary structure. Spin diffusion experiments indicate that ghrelin binds to membranes via its lipidated Ser3. Further, Phe4, as well as electrostatics involving the peptide’s positively charged residues and lipid polar headgroups, contribute to the binding energy. Other than the lipid anchor, ghrelin is highly flexible and mobile at the membrane surface. This observation is supported by our predicted model ensemble, which is in good agreement with experimentally determined chemical shifts. In the final ensemble of models, residues 8–17 form an α-helix, while residues 21–23 and 26–27 often adopt a polyproline II helical conformation. These helices appear to assist the peptide in forming an amphipathic conformation so that it can bind to the membrane. PMID:25803439

Ab initio theory of spin-orbit coupling for quantum bits in diamond exhibiting dynamic Jahn-Teller effect

NASA Astrophysics Data System (ADS)

Gali, Adam; Thiering, Gergő

Dopants in solids are promising candidates for implementations of quantum bits for quantum computing. In particular, the high-spin negatively charged nitrogen-vacancy defect (NV) in diamond has become a leading contender in solid-state quantum information processing. The initialization and readout of the spin is based on the spin-selective decay of the photo-excited electron to the ground state which is mediated by spin-orbit coupling between excited states states and phonons. Generally, the spin-orbit coupling plays a crucial role in the optical spinpolarization and readout of NV quantum bit (qubit) and alike. Strong electron-phonon coupling in dynamic Jahn-Teller (DJT) systems can substantially influence the effective strength of spin-orbit coupling. Here we show by ab initio supercell density functional theory (DFT) calculations that the intrinsic spin-orbit coupling is strongly damped by DJT effect in the triplet excited state that has a consequence on the rate of non-radiative decay. This theory is applied to the ground state of silicon-vacancy (SiV) and germanium-vacancy (GeV) centers in their negatively charged state that can also act like qubits. We show that the intrinsic spin-orbit coupling in SiV and GeV centers is in the 100 GHz region, in contrast to the NV center of 10 GHz region. Our results provide deep insight in the nature of SiV and GeV qubits in diamond. EU FP7 DIADEMS project (Contract No. 611143).

Spin imbalance effect on the Larkin-Ovchinnikov-Fulde-Ferrel state

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

Yoshii, Ryosuke; Tsuchiya, Shunji; Research and Education Center for Natural Sciences, Keio University, 4-1-1 Hiyoshi, Kanagawa 223-8521

2011-07-01

We study spin imbalance effects on the Larkin-Ovchinnikov-Fulde-Ferrel (LOFF) state relevant for superconductors under a strong magnetic field and spin polarized ultracold Fermi gas. We obtain the exact solution for the condensates with arbitrary spin imbalance and the fermion spectrum perturbatively in the presence of small spin imbalance. We also obtain fermion zero mode exactly without perturbation theory.

Charge dynamics of the antiferromagnetically ordered Mott insulator

NASA Astrophysics Data System (ADS)

Han, Xing-Jie; Liu, Yu; Liu, Zhi-Yuan; Li, Xin; Chen, Jing; Liao, Hai-Jun; Xie, Zhi-Yuan; Normand, B.; Xiang, Tao

2016-10-01

We introduce a slave-fermion formulation in which to study the charge dynamics of the half-filled Hubbard model on the square lattice. In this description, the charge degrees of freedom are represented by fermionic holons and doublons and the Mott-insulating characteristics of the ground state are the consequence of holon-doublon bound-state formation. The bosonic spin degrees of freedom are described by the antiferromagnetic Heisenberg model, yielding long-ranged (Néel) magnetic order at zero temperature. Within this framework and in the self-consistent Born approximation, we perform systematic calculations of the average double occupancy, the electronic density of states, the spectral function and the optical conductivity. Qualitatively, our method reproduces the lower and upper Hubbard bands, the spectral-weight transfer into a coherent quasiparticle band at their lower edges and the renormalisation of the Mott gap, which is associated with holon-doublon binding, due to the interactions of both quasiparticle species with the magnons. The zeros of the Green function at the chemical potential give the Luttinger volume, the poles of the self-energy reflect the underlying quasiparticle dispersion with a spin-renormalised hopping parameter and the optical gap is directly related to the Mott gap. Quantitatively, the square-lattice Hubbard model is one of the best-characterised problems in correlated condensed matter and many numerical calculations, all with different strengths and weaknesses, exist with which to benchmark our approach. From the semi-quantitative accuracy of our results for all but the weakest interaction strengths, we conclude that a self-consistent treatment of the spin-fluctuation effects on the charge degrees of freedom captures all the essential physics of the antiferromagnetic Mott-Hubbard insulator. We remark in addition that an analytical approximation with these properties serves a vital function in developing a full understanding of the fundamental physics of the Mott state, both in the antiferromagnetic insulator and at finite temperatures and dopings.

Pressure dependence of transverse acoustic phonon energy in ferropericlase across the spin transition.

PubMed

Fukui, Hiroshi; Baron, Alfred Q R; Ishikawa, Daisuke; Uchiyama, Hiroshi; Ohishi, Yasuo; Tsuchiya, Taku; Kobayashi, Hisao; Matsuzaki, Takuya; Yoshino, Takashi; Katsura, Tomoo

2017-06-21

We investigated transverse acoustic (TA) phonons in iron-bearing magnesium oxide (ferropericlase) up to 56 GPa using inelastic x-ray scattering (IXS). The results show that the energy of the TA phonon far from the Brillouin zone center suddenly increases with increasing pressure above the spin transition pressure of ferropericlase. Ab initio calculations revealed that the TA phonon energy far from the Brillouin zone center is higher in the low-spin state than in the high spin state; that the TA phonon energy depend weakly on pressure; and that the energy gap between the TA and the lowest-energy-optic phonons is much narrower in the low-spin state than in the high-spin state. This allows us to conclude that the anomalous behavior of the TA mode in the present experiments is the result of gap narrowing due to the spin transition and explains contradictory results in previous experimental studies.

Spin-flip transitions and departure from the Rashba model in the Au(111) surface

NASA Astrophysics Data System (ADS)

Ibañez-Azpiroz, Julen; Bergara, Aitor; Sherman, E. Ya.; Eiguren, Asier

2013-09-01

We present a detailed analysis of the spin-flip excitations induced by a periodic time-dependent electric field in the Rashba prototype Au(111) noble metal surface. Our calculations incorporate the full spinor structure of the spin-split surface states and employ a Wannier-based scheme for the spin-flip matrix elements. We find that the spin-flip excitations associated with the surface states exhibit an strong dependence on the electron momentum magnitude, a feature that is absent in the standard Rashba model [E. I. Rashba, Sov. Phys. Solid State 2, 1109 (1960)]. Furthermore, we demonstrate that the maximum of the calculated spin-flip absorption rate is about twice the model prediction. These results show that, although the Rashba model accurately describes the spectrum and spin polarization, it does not fully account for the dynamical properties of the surface states.

Evidence for a gapped spin-liquid ground state in a kagome Heisenberg antiferromagnet

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

Fu, Mingxuan; Imai, Takahashi; Han, Tian -Heng

2015-11-06

Here, the kagome Heisenberg antiferromagnet is a leading candidate in the search for a spin system with a quantum spin-liquid ground state. The nature of its ground state remains a matter of active debate. We conducted oxygen-17 single-crystal nuclear magnetic resonance (NMR) measurements of the spin-1/2 kagome lattice in herbertsmithite [ZnCu 3(OH) 6Cl 2], which is known to exhibit a spinon continuum in the spin excitation spectrum. We demonstrated that the intrinsic local spin susceptibility χkagome, deduced from the oxygen-17 NMR frequency shift, asymptotes to zero below temperatures of 0.03J, where J ~ 200 kelvin is the copper-copper superexchange interaction.more » Combined with the magnetic field dependence of χ kagome that we observed at low temperatures, these results imply that the kagome Heisenberg antiferromagnet has a spin-liquid ground state with a finite gap.« less