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2013-10-01
The formalism of exchange perturbation theory is presented with regard to the general principles of constructing an antisymmetric vector with the use of the Young diagrams and tableaux in which the coordinate and spin parts are not separated. The form of the energy and wave function corrections coincides with earlier o...
Invariant exchange perturbation theory for multicenter systems and its application to the calculation of magnetic chains in manganites
null
2013-09-25
We report an application of low-temperature Raman scattering on in-plane CuO nanowires, in which an overview of the characteristic parameter of spin-phonon coefficient, the interaction of incident light with the spin degrees of freedom, and size effects will be given. The appearance of spin-phonon coefficient decrease ...
Short-range spin-phonon coupling in in-plane CuO nanowires: a low-temperature Raman investigation
null
2013-09-01
We study the spin resonance peak in recently discovered iron-based superconductors. The resonance peak observed in inelastic neutron scattering experiments agrees well with predicted results for the extended s -wave ( s _±) gap symmetry. Recent neutron scattering measurements show that there is a disparity between tran...
Spin-Orbit Coupling in Fe-Based Superconductors
null
2013-09-01
The multiferroic behaviors of polycrystalline GdMnO_3 are investigated by focusing on the ferroelectric response to the spin ordering sequence and external magnetic field. The polarization current shows sensitive response to both the Mn cycloidal spin order and Gd antiferromagnetic (AFM) order. The complicated magnetoe...
Ferroelectricity of polycrystalline GdMnO_3 and multifold magnetoelectric responses
null
2013-09-01
Electronic transport through a triple-quantum-dot ring with three terminals is theoretically studied. By introducing a local Rashba spin-orbit interaction on an individual quantum dot, we find that the spin bias in one terminal drives apparent charge currents with the similar amplitudes and opposite directions of them ...
Current properties in a three-terminal quantum-dot ring with spin bias and Rashba interaction
null
2013-09-01
It has been a conjecture of F.D.M.Haldane that long-wavelength excitations around antiferromagnetic vacua of certain spin chains are related to relativistic two-dimensional σ -models. We construct a class of such spin chains and associated σ-models, using symplectic geometry as a main tool. The target space of the σ -m...
The Geometry of Antiferromagnetic Spin Chains
null
2013-09-01
In spintronics, spin degree of freedom of an electron is used to store and process information and thus can provide numerous advantages over conventional electronics by providing new functionalities. In this paper, we employ the semiclassical Monte Carlo approach to study the spin polarized transport in bilayer graphen...
Effect of temperature, electric and magnetic field on spin relaxation in bilayer graphene
null
2013-09-01
Density functional theory (DFT) with relativistic corrections of zero-order regular approximation (ZORA) has been applied to explore the reaction mechanisms of ethane dehydrogenation by Zr atom with triplet and singlet spin-states. Among the complicated minimum energy reaction path, the available states involves three ...
Spin-flip reactions of Zr + C_2H_6 researched by relativistic density functional theory
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2013-08-01
The magnetic states in the novel K_2NiF_4-type quasi-2-D spin-orbit-induced Mott insulator Ba_2IrO_4 was studied using magnetic susceptibility, muon spin rotation (µSR), and high-pressure resistivity measurements. In Ba_2IrO_4, a Néel ordered state was found to be stabilized at temperatures below T _ N (Néel temperatur...
Magnetic states in quasi-2-D iridium oxides with large spin-orbit coupling
null
2013-08-01
Heterometallic complexes Fe_2MO(Piv)_6(HPiv)_3 (M = Ni, Co) have been studied by XPS. The complexes are identified as high-spin complexes with metal atoms in oxidation states M(II) and M(III). A change in the ligand environment of metal atoms has an effect on both the energetic state of metal atoms and the XPS pattern....
XPS study of the electronic structure of heterometallic complexes Fe_2MO(Piv)_6(HPiv)_3 (M = Ni, Co)
null
2013-08-01
Alkali metal nanoclusters can be stabilized in the regular cages of zeolite crystals by the loading of guest alkali metals. Cages are connected by the sharing of windows of the framework, and arrayed in simple cubic, diamond and body centered cubic structures in zeolites A, X and sodalite, respectively. The s -electron...
Exotic magnetism of s-electron cluster arrays: Ferromagnetism, ferrimagnetism and antiferromagnetism
null
2013-08-01
By the methods of Jordan–Wigner transformation and Bogolyubov transformation, in this paper, we diagonalized the Hamiltonian in one-dimensional Heisenberg spin chain model with Dzyaloshinskii–Moriya interactions and three-body interactions, and further analyze the effect of the Dzyaloshinskii–Moriya interaction and dif...
The Diagonalization of Hamiltonian in XY Spin Chain with Dzyaloshinskii–Moriya and Three-Body Interactions
null
2013-07-29
We study the Dirac equation with scalar and vector Manning-Rosen potentials and a Hulthén tensor term in the pseudospin and spin symmetry limits. The energy eigenvalues and the corresponding upper- and lower-spinor wave functions are obtained using the Nikiforov-Uvarov (NU) method and proper approximations for any spin...
Dirac equation under Manning-Rosen potential and Hulthén tensor interaction
null
2013-07-01
We report the fabrication of nanopatterned conduction channels and electrical transport of a two-dimensional electron gas formed at a LaAlO_3/SrTiO_3 heterointerface. The nanoscale channels are formed by electron beam lithography and Ar-ion etching. The negative magnetoconductance data observed at low temperature are a...
Fabrication and characterization of nanopatterned LaAlO_3/SrTiO_3 heterostructures
null
2013-07-01
In this work we discuss in some computational and analytical details the issue of half-metallicity in zig-zag graphene nano ribbons and nano islands of finite width, i.e. the coexistence of metallic nature for electrons with one spin orientation and insulating nature for the electrons of opposite spin, which has been r...
Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?
null
2013-07-01
We analyze the most important spin observables representing the difference functions ( P-A _ y ) and ( P-A _ y )σ, along with the spin-transfer coefficients D _ NN , D _ SS , and D _ LL in the inelastic scattering of polarized protons. We examine the excitation of the state 1^+, T = 0 (12.71 MeV) in the ^12C nucleus at...
Relations between measured and calculated spin observables in inelastic scattering of polarized protons for excitation of the 1^+, T = 0 state in ^12C
null
2013-06-01
On the basis of the Landauer-Büttiker scattering formalism and transfer matrix method, we investigated the spin-dependent shot noise in parabolic-well with two ferromagnetic contacts (F/PW/F). The quantum size and Rashba spin-orbit interaction are discussed simultaneously. The results indicate that the shot noise is pe...
Study on Spin-Dependent Shot Noise in Parabolic-Well Magnetic Tunneling Junction
null
2013-06-01
We investigate the spin-triplet superconducting state of Sr_2RuO_4 in a magnetic field along the c -axis on the basis of the four-component Ginzburg-Landau (GL) model with a weak spin-orbit coupling. We show that the non-unitary superconducting phase is stabilized near the upper critical field owing to a coupling betwe...
Spin triplet superconducting phases in Sr_2RuO_4 in a magnetic field applied along the c-axis
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2013-06-01
Motivated by novel 5 d -electron systems such as Sr_2IrO_4 and Ba_2IrO_4, we study the ground state of a three-orbital Hubbard model with a spin-orbit coupling by using a variational Monte Carlo method. The obtained ground-state phase diagram reveals that an antiferromagnetic state, stable at around the electron densit...
A novel superconductivity in Ir oxides with a large spin-orbit coupling
null
2013-06-01
BaRuO_3 having five different crystal structures has been synthesized by varying the pressure while sintering. Contrary to the other phases being nonmagnetic, the cubic perovskite phase synthesized recently shows an itinerant ferromagnetic character. We investigated this ferromagnetic BaRuO_3 using first principles cal...
Effects of magnetovolume and spin-orbit coupling in the ferromagnetic cubic perovskite BaRuO_3
null
2013-06-01
Two iodo derivatives of closo -CB_11H_12 ^−, i.e., 12-I-1-CB_11H_11 ^− ( C _5 v symmetry) and 7-I-1-CB_11H_11 ^− ( C _ s symmetry), were prepared (the latter for the first time) and the influence of differently positioned iodine substituents on the geometry of the CB_11 icosahedral core was structurally examined both b...
Expanding the structural chemistry of the weakly coordinating closo-carborane CB_11H_12 ^−: its monoiodo derivatives with and without C _5v symmetry
null
2013-06-01
The Meissner effect and the Spin Meissner effect are the spontaneous generation of charge and spin current respectively near the surface of a metal, making a transition to the superconducting state. The Meissner effect is well known but, I argue, not explained by the conventional theory; the Spin Meissner effect has ye...
Meissner Effect, Spin Meissner Effect and Charge Expulsion in Superconductors
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2013-06-01
We report X-ray diffraction and electron spin resonance (ESR) measurements of the effect of SrTiO_3 ceramics doping using Cu^2+ ions. ESR measurements reveal two kinds of Cu^2+ centers in weakly (0.2–0.5 mol% Cu) doped SrTiO_3. Both kinds of centers have been attributed to Cu^2+ at octahedral Ti sites and possibly asso...
Local structure and electron spin resonance of copper-doped SrTiO_3 ceramics
null
2013-06-01
The energies of the intermolecular interactions of an O_2 molecule in the ground and excited states with the electron-excited and non-excited model complexes of chlorophyll were calculated using the DFT, CASSCF, SA-CASSCF, MCQDPT2, and XMCQDPT2 methods. The activation energies of formation and dissociation of the oxyge...
Effect of histidine on the sensitized generation of singlet oxygen in the complexes with chlorophyll
null
2013-06-01
Using various transport and magnetotransport probes, we study the coexistence of spin-density wave and superconductor states in (TMTSF)_2ClO_4 at various degrees of ClO_4 anions ordering. In the two-phase complex state when both superconductivity and spin-density wave are observed in transport, we find prehistory effec...
Role of anion ordering in the coexistence of spin-density-wave and superconductivity in (TMTSF)_2ClO_4
null
2013-06-01
A novel multifunctional behavior was observed by site specific cation substitution in NBT ceramics prepared by conventional solid state reaction technique. X-ray diffraction studies revealed very weak orthorhombic phase co-existence in co-substituted NBT system along with the primary R 3 c phase. Raman spectroscopy of ...
Evolution of multifunctional behavior in site specific cation substituted Na_0.5Bi_0.45Gd_0.05Ti_0.95Mn_0.05O_3 ceramics
null
2013-05-01
We propose a novel spin-orbit density wave order, which can arise in a variety of materials classes. In systems where the noninteracting wavefunctions are defined by an exotic quantum number such as total angular momentum, pseudospin, or helical quantum number owing to spin-orbit coupling of various natures, interactio...
Staggered Spin-Orbit Order: A New Paradigm of Broken Symmetry Phase of Matter
null
2013-05-01
We review published experimental information about spin relaxation at sputtered metal/metal interfaces, considering separately interfaces between two non-magnetic (N) metals and ones involving one or two ferromagnetic (F) metals. Such spin relaxation is described by a parameter δ , where the probability of spin relaxat...
Spin relaxation at sputtered metallic interfaces
null
2013-05-01
We discuss theoretically the generation of spin currents in both rotationally and linearly accelerated systems. The spin-orbit interaction modified by inertial effects is derived from the low energy limit of the generally covariant Dirac equation. It is shown that the spin-orbit interaction is responsible for the gener...
Effects of mechanical rotation and vibration on spin currents
null
2013-05-01
Using the excited electronic states of Ni_2, we numerically build isobaric processes starting from different bond lengths and initial temperatures. Due to the complexity of the electronic structure of Ni_2, the isobaric processes can only be realized within a certain range of bond lengths. During each process the spin ...
Quantum Isobaric Process in Ni_2
null
2013-05-01
The effect of iron deficiency for the improvement of multiferroic properties of Ho doped BiFeO_3 ceramics (BiHo_XFe_1−XO_3 for x = 0, 0.05, 0.1 and 0.15) prepared by conventional solid state reaction route were investigated carefully. As pure BiFeO_3 exhibited antiferromagnetism, lossy ferroelectric (P–E) hysteresis lo...
Influence of iron deficiency on electric and magnetic behavior of Ho doped BiFeO_3 electroceramic
null
2013-04-01
Three new MOFs with the same components but different structures and magnetic behavior, {[Cu_6(atr)_6(H_2O)_2(µ_3-OH)_2(SO_4)_5]·5.25H_2O}_ n ( 1 ), {[Cu_2(atr)_2(µ-OH)_2(SO_4)]·3H_2O}_ n ( 2 ), and {[Cu_7(atr)_6(H_2O)_6(µ_3-OH)_2(SO_4)_6]·2H_2O}_ n ( 3 ) (atr = 4-amino-1,2,4-triazole), were respectively synthesized by...
Three new MOFs with unusual Cu^II _6 cluster, linear Cu^II chain and triangular Cu^II _3 core motifs tuned by sulfonate group: Synthesis, structures and magnetic properties
null
2013-03-12
Nanoscale, multifunctional, multiferroic materials possess strong magnetoelectric coupling (ME), open exciting multitudinous ways for designing future nanoelectronic and spintronic device applications. Bulk nanowires (100 nm), pure, and Tb-doped BiFeO_3 multiferroic nanowires (20 nm) have been synthesized by colloidal ...
Multiferroic properties of Tb-doped BiFeO_3 nanowires
null
2013-03-01
We have studied three characteristics of a hydrogenic impurity located in the center of a quantum pseudodot within the effective mass approximation. These characteristics are the diamagnetic susceptibility, the spin-orbit interaction (SOI), and the relativistic correction (RC). First, we have solved analytically the Sh...
Hydrogenic Impurity States in a Quantum Pseudodot: Spin-Orbit Interaction, Relativistic Correction, and Diamagnetic Susceptibility
null
2013-03-01
A cluster complex Cs_3Nb_2I_9 is obtained by a high-temperature reaction of niobium, iodine, and cesium iodide. Its crystal structure is determined: trigonal space group P 6_3/ mmc , a = 8.2463(3) Å, c = 19.5419(14) Å, V = 1150.84(10) Å^3, R ( F ) = 0.0614. The compound obtained is characterized by temperature independ...
Crystal structure and magnetic properties of a Cs_3Nb_2I_9 bioctahedral complex
null
2013-02-01
We used density functional calculations to investigate the electronic origins of the magnetic properties of the high-spin ferric enzyme-substrate complex protocatechuate 3,4-dioxygenase (3,4-PCD). The calculated g -tensors show that ligand-to-metal charge transfer transitions are from the protocatechuate (PCA) and Tyr4...
Spin-orbit coupling and zero-field splitting of the high-spin ferric enzyme-substrate complex: Protocatechuate 3,4-dioxygenase complexed with 3,4-dihydroxyphenylacetate
null
2013-02-01
An exact method (full configuration interaction) and approximate schemes for the calculation of the anisotropy spin coupling matrix and the corresponding zero field splitting D parameter are considered. Calculation algorithms for the exact method and a special case (valence bond (VB) method) are also presented. The res...
Zero field splitting of triplet levels of conjugated molecules: A comparison of exact and approximate π-schemes
null
2013-02-01
The fine structure of the spectra of a shallow-level Li donor center and a Fe^0 deep donor ( S = 1), which occupy tetrahedral interstices in a silicon lattice, is studied in monoisotopic silicon ^28Si due to considerable narrowing of the lines of ESR spectra. In the case of the Li donor center, experimental data are fo...
Monoisotopic silicon ^28Si in spin resonance spectroscopy of electrons localized at donors
null
2013-02-01
Based on the transfer-matrix method, the charge transport properties of the electrons through a ballistic graphene-based quantum tunneling junctions with the inhomogeneous spin–orbit interactions (SOIs) have been investigated theoretically. In sharp contrast to the conventional normal metal/2D electron gas/normal metal...
Sub-gap transport in graphene-based double junctions
null
2013-01-11
The analytical bound state solutions of the Dirac equation for the Manning-Rosen potential are carried out by a new proper approximation to the spin-orbit coupling term. The energy spectrum formula and the corresponding two-component spinor wave functions of the Dirac equation are obtained for the application of the Su...
Relativistic symmetries of the Manning-Rosen potential in the frame of supersymmetry
null
2013-01-01
Recently, the spin-orbit coupling and spin current in nanodevice have been investigated extensively. In this paper, we review the recent progresses in this field. We introduce the real space Hamiltonian and the second quantization Hamiltonian of a typical quantum transport mesoscopic device, metal-QD-metal configuratio...
Spin-orbit coupling and spin current in mesoscopic devices
null
2013-01-01
There are two methods ofcalculationsof the spin-Hamiltonian parameters for 3d^ n ions in crystals. The first one is the perturbation theory method (PTM) and the second one is the complete diagonalization of energy matrix method (CDM). Based mainly on these calculated methods, the defect properties related to the defect...
Spin-Hamiltonian parameters and lattice distortions around 3d^ n impurities
null
2013-01-01
Transport properties of an open circular billiard with attached channels in the presence of the spin-orbit coupling are studied. It is shown that the inclusion of the spin-orbit coupling causes the occurrence of additional narrow Fano resonances on the energy dependence of the conductance. It is established that the re...
Resonance features of the conductance of open billiards: Spin-orbit coupling effects
null
2013-01-01
An overview is provided on our recent work that applies ^57Fe Mössbauer spectroscopy to specific problems in nanomagnetism. ^57Fe conversion electron Mössbauer spectroscopy (CEMS) in conjunction with the ^57Fe probe layer technique as well as ^57Fe nuclear resonant scattering (NRS) were employed for the study of variou...
Application of Mössbauer spectroscopy in magnetism
null
2013-01-01
This chapter provides a detailed account of the key assumptions underlying the superposition model as well as the systematic derivation of its relevant formulas for the d-shell electronic configurations. Besides, examples and remarks are given for the specific applications of the superposition model to deal with local ...
Superposition model and its applications
null
2013-01-01
Based on the conductivity formalism derived using the Kang-Choi reduction identity [N. L. Kang and S. D. Choi, J. Phys. A 43 , 165203 (2010)] and a state-dependent projection operator in the linear response scheme, we investigate the effect of the Rashba spin-orbit interaction (RSOI), Zeeman g-factor, temperature and e...
Theoretical investigation of the DC conductivity in GaAs by using the projection-reduction method
null
2013-01-01
The concept of the electron spin was developed empirically as a specific component of the angular momentum. It was suggested by many experimental facts and theoretical problems: the anomalous Zeeman splitting of spectra, the Einstein–de Haas and Stern–Gerlach experiments, as well as by some open questions in the Bohr t...
Electron Spin and Pauli Equation
null
2013-01-01
The shallow level trap is calculated using the hydrogen Hamiltonian with a charge, screened by the dielectric constant and dealing with a quasi-free electron, the Bloch electron. A quantum mechanical description renders this electron as a wave packet with an envelope function defining the radius of it. For a large enou...
Shallow Level Centers
null
2013-01-01
The band structure of AlSb, GaSb, ZnTe and CdTe is calculated using the empirical pseudopotential method (EPM) coupled with spin-orbit (SO) splitting. We applied our empirical model of bulk modulus with SO effect. It has been noticed that SO has a crucial effect on the band structure of these compounds but does not inf...
Structural properties of Sb- and Te-based binary compounds: Spin-orbit effect
null
2013-01-01
The Dirac equation, which was derived by combining, in a consistent manner, the relativistic invariance condition with the quantum probability principle, has shown its fecundity by explaining the half-integer spin of fermions and predicting antimatter, the first resulting from a wave beat between a particle and its ant...
The Dirac Electron as a Massless Charge Spinning at Light Speed: Implications on Some Basic Physical Concepts
null
2013-01-01
“This chapter summarizes the current status of SMBH spin measurements in AGN as well as the directions this science will likely take and the progress we can expect in the coming decade and beyond.”
Conclusions and Future Directions
null
2013-01-01
The principles of space-based low-frequency radio astronomy are briefly introduced. As the wavelength range considered does not allow the use of focusing systems, goniopolarimetric (or “direction-finding”) techniques have been developed. These techniques are presented, and their limitations are discussed. An example fr...
Goniopolarimetric techniques for low-frequency radio astronomy in space
null
2012-12-01
In these lectures presented at Baikal summer school on physics of elementary particles and astrophysics 2011, I present a wide view of neutron star astrophysics with special attention paid to young isolated compact objects and studies of the properties of their interiors using astronomical methods.
Isolated neutron stars and studies of their interiors
null
2012-10-01
We approximately solve the Dirac equation for a new suggested generalized inversely quadratic Yukawa potential including a Coulomb-like tensor interaction with arbitrary spin-orbit coupling quantum number $${\kappa}$$ . In the framework of the spin and pseudospin (p-spin) symmetry, we obtain the energy eigenvalue equat...
Relativistic New Yukawa-Like Potential and Tensor Coupling
null
2012-10-01
By using the Pekeris approximation, the Duffin–Kemmer–Petiau (DKP) equation is investigated for a vector deformed Woods–Saxon (dWS) potential. The parametric Nikiforov–Uvarov (NU) method is used in calculations. The approximate energy eigenvalue equation and the corresponding wave function spinor components are calcula...
Any J-State Solution of the Duffin–Kemmer–Petiau Equation for a Vector Deformed Woods–Saxon Potential
null
2012-10-01
We give the approximate analytic solutions of the Dirac equation for the Deng Fan potential. After a Pekeris-type approximation, we bring the problem into a Schrödinger-like equation and obtain the spectrum of the system via supersymmetry quantum mechanics. Some numerical comments are given on the energy spectrum.
Spectrum of Dirac Equation Under Deng–Fan Scalar and Vector Potentials and a Coulomb Tensor Interaction by SUSYQM
null
2012-10-01
We solved the Dirac equation for the generalized hyperbolical potential including a Coulomb-like tensor potential under spin symmetry with spin-orbit quantum number k . We used the parametric generalization of the Nikiforov–Uvarov method to obtain the energy eigenvalue and the unnormalized wave function.
Solutions of Dirac Equation for Generalized Hyperbolical Potential Including Coulomb-Like Tensor Potential with Spin Symmetry
null
2012-10-01
The anomaly of the g factors and local structure for LaCuO_3− δ are theoretically investigated from the perturbation formulas of the g factors for a 3 d ^9 ion in tetragonally distorted tetrahedra based on the cluster approach including the ligand contributions. The anomaly ( g _∥>2> g _⊥) of the g factors is ascribed ...
Theoretical Investigations on the Anomaly of the g Factors and Local Structure for LaCuO_3−δ
null
2012-09-28
Inelastic light scattering by electrons of a two-dimensional system taking into account the Rashba spin-orbit interaction (SOI) in the conduction band is theoretically investigated. The case of resonance scattering (frequencies of incident and scattered light are close to the effective distance between conduction and s...
Inelastic light scattering by 2D electron system with SO interaction
null
2012-09-17
Abstract We investigate the spin accumulations of Aharonov-Bohm interferometers with embedded quantum dots by considering spin bias in the leads. It is found that regardless of the interferometer configurations, the spin accumulations are closely determined by their quantum interference features. This is mainly manifes...
Spin accumulation assisted by the Aharonov-Bohm-Fano effect of quantum dot structures
null
2012-09-01
Polarization modulation in CdSe quantum dots is presented in the framework of the optically-induced nonlinearities of spin dichroism. The real and the imaginary parts of the phase retardation, which are induced from the nonlinear refractive index of the spin-degenerate fine states, are shown spectrally. The polarizatio...
Optically-induced nonlinearities and polarization modulation of spin dichroism in CdSe quantum dots
null
2012-08-01
While the ferroelectricity in type-II multiferroic rare-earth manganites is believed to be generated by the inverse Dzyaloshinskii-Moriya (DM) interaction (spin-orbit coupling) associated with the Mn spiral spin order, recent results revealed the strong spin-lattice coupling arising from the Dy-Mn spin interaction in D...
Ferroelectricity generated by spin-orbit and spin-lattice couplings in multiferroic DyMnO_3
null
2012-08-01
We explore the spin-dependent transport properties in a molecular junction model made of heterocyclic molecules such as poythiophene, polyfuran, and polypyrrole sandwiched between ferromagnetic three-dimensional electrodes, hereafter named FM/h-molecule/FM junction, based on a tight-binding model and a generalized Gree...
Tunnel Magnetoresistance of the Heterocyclic Molecular Junctions: A Green’s Function Approach
null
2012-06-01
The conductance through a quantum point contact with an asymmetric confinement potential has been studied. Multiple anomalous conductance plateaus were observed, around 0.5G_0 and 0.9G_0, when the confinement potential of the QPC was set to be asymmetric. Also, resonance-like conductance peaks were observed in some dev...
Anomalous conductance quantization observed in a quantum point contact with an asymmetric confinement potential
null
2012-06-01
Oxygenation mechanisms of phenylhalocarbenes in vacuum are investigated through the use of density functional theory and CASSCF-PT2 approaches. Reactions with both substituted and unsubstituted phenylhalocarbenes are strongly exothermic. The reactions with nitrosubstituted halocarbenes are predicted to be spin allowed ...
Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions?
null
2012-06-01
A quantum chemical study has been carried out to investigate the effects of the size of H_2O cluster and substituents (X = H, Me, OMe, CHO, NO, and NO_2) in the para position of the anilide ion on the two-bond spin–spin coupling constants (SSCCs) ^2h J _N···O across in the N–H–O switching at B3LYP/6-311 ++G(2d,2p) leve...
The quantum chemical calculation of NMR two-bond spin–spin coupling constants in the N^−···H–OH → N–H···OH^− switching
null
2012-06-01
Based on the quantization of constrained Hamiltonian system, the quantal conserved laws can be established under the global symmetry transformation. The application of the results to non-Abelian Chern-Simons theory, we can show that property of fractional spin is still preserved at the quantum level in the non-Abelian ...
Fractional Spin in Non-Abelian Chern-Simons Theories at the Quantum level
null
2012-05-01
An expansion of the nearly free-electron model constructed by Frantzeskakis, Pons, and Grioni [1] describing quantum states at the Bi/Si(111) interface with the giant spin-orbit coupling is developed and applied for the band structure and spin polarization calculation, as well as for the linear response analysis of the...
Quantum states and linear response in dc and electromagnetic fields for the charge current and spin polarization of electrons at the Bi/Si interface with the giant spin-orbit coupling
null
2012-05-01
A large resonance splitting is seen when an in-plane magnetic field is applied in non-magnetic InGaAs/GaAsSb/InGaAs resonant tunneling diodes (RTDs). The peak splitting can be explained in terms of the Rashba effect, which is enhanced by the in-plane acceleration that the electrons suffer under the action of the magnet...
Large Rashba effect in GaAsSb/InGaAs RTDs at high temperatures
null
2012-05-01
The electron paramagnetic resonance (EPR) g factors g _∥ and g _⊥ of the tetragonal NdBa_2Cu_3O_6.1 are theoretically studied using the perturbation formulas of the g factors for a 4 f ^3 ion in tetragonal symmetry. In the calculations, the influences of the admixtures of various energy levels are considered, while the...
Studies on the Gyromagnetic Factors of the Tetragonal NdBa_2Cu_3O_6.1
null
2012-04-17
In the case of spin symmetry and pseudospin symmetry, raising and lowering operators and the bound state solutions of the Dirac equation for the spherically Woods-Saxon potential are presented within the context of Supersymmetric Quantum Mechanics. The energy equation and corresponding two-component spinors of the two ...
Raising and lowering operators for the Dirac-Woods-Saxon potential in the presence of spin and pseudospin symmetry
null
2012-04-01
The ESR and optical spectra of CuAlS_2: V^3+ has been studied by using crystal- and ligand-field theory. The energy Hamiltonian and ESR formulae for 3d^2 electronic configurations at a tetragonal MX_4 complex have been derived from the two spin–orbital coupling parameters model. The contribution from the spin–orbit cou...
Theoretical explanation of ESR and optical spectra of vanadium(III) doped copper aluminum sulfide
null
2012-04-01
Using an approximation scheme to deal with the centrifugal (pseudo-centrifugal) term, we solve the Dirac equation with the screened Coulomb (Yukawa) potential for any arbitrary spin-orbit quantum number κ . Based on the spin and pseudospin symmetry, analytic bound state energy spectrum formulas and their corresponding ...
Approximate κ-state solutions to the Dirac-Yukawa problem based on the spin and pseudospin symmetry
null
2012-04-01
We review our recent theoretical advances in phase transition of cold atoms in optical lattices, such as triangular lattice, honeycomb lattice, and Kagomé lattice. By employing the new developed numerical methods called dynamical cluster approximation and cellular dynamical mean-field theory, the properties in differen...
Quantum phase transition of cold atoms trapped in optical lattices
null
2012-04-01
The positive spin states of even-odd erbium isotopes (^159,163,167Er) were studied within the framework of the interacting boson-fermion model. The calculated positive low-spin state energy spectra of the odd Er isotope were found to agree quite well with the experimental data. The B(E2) values were also calculated and...
Positive parity states and some electromagnetic transition properties of even-odd erbium isotopes
null
2012-02-09
Pure and Gd-doped BiFeO_3 nanoparticles have been synthesized by sol–gel method. The significant effects of size and Gd-doping on structural, electrical, and magnetic properties have been investigated. X-ray diffraction study reveals that the pure BiFeO_3 nanoparticles possess rhombohedral structure, but with 10% Gd-do...
Structural, magnetic, and electrical properties of Gd-doped BiFeO_3 nanoparticles with reduced particle size
null
2012-02-01
In this paper, by applying the Pekeris approximation, we present solutions of the Dirac equation for the Morse potential including a Coulomb-like tensor potential with arbitrary spin-orbit coupling number κ under spin and pseudospin symmetry limits. The generalized parametric Nikiforov–Uvarov method is used to obtain e...
Relativistic Morse Potential and Tensor Interaction
null
2012-02-01
In this research, we have been obtained the Dirac equation for q-parameter modified Pöschl–Teller potential including a Coulomb-like tensor interaction with arbitrary spin-orbit coupling quantum number by choosing a position-dependent mass. The energy eigenvalues equation and the corresponding unnormalized wave functio...
Solution of the Dirac Equation with Position-Dependent Mass for q-Parameter Modified Pöschl–Teller and Coulomb-like Tensor Potential
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2012-02-01
The two-body Salpeter equation is analytically solved for an interaction of exponential form. We see that after using appropriate approximations, the problem appears as the well-known Morse potential whose solutions are already known from the supersymmetry quantum mechanics. The results are useful in some branches of p...
Solutions of the Two-Body Salpeter Equation Under an Exponential Potential for Any l State
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2012-02-01
The bulk inversion asymmetry (Dresselhaus) terms ( i.e., B _2, B _1, and B ′_1 terms) of wurtzite materials are determined. The 2 × 2 conduction band, 2 × 2 heavy-hole band, 2 × 2 light-hole band, and 2 × 2 crystal-field split-off hole band matrices of wurtzite semiconductors are developed and decoupled by using a bloc...
Application of block diagonal technique to a Hamiltonian matrix in performing spin-splitting calculations for GaN wurtzite materials
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2012-02-01
Using the full potential linearized augmented plane wave (FLAPW) method, we report the theoretical results that the carrier induced switching of magnetic interaction between two magnetic layers in Co(111)/Graphene/Ni(111) (Co/Gr/Ni) is predicted. The Co/Gr/Ni shows an antiferromagnetic (AFM) ground state when there are...
Carrier-induced spin switching in Co/Graphene/Ni: A first principles study
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2012-01-27
We investigate quantum tunneling through a single electric and/or magnetic barrier on the surface of a three-dimensional topological insulator. We found that (1) the propagating behavior of electrons in such system exhibits a strong dependence on the direction of the incident electron wavevector and incident energy, gi...
Spin-related tunneling through a nanostructured electric-magnetic barrier on the surface of a topological insulator
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2012-01-01
The two-state mechanism of the reaction of Nb(NH_2)_3 with N_2O on the singlet and triplet potential energy surfaces has been investigated at the B3LYP level. Crossing points between the potential energy surfaces have been located using different methods. Analysis of the strain model shows that the singlet state of the...
Theoretical study of spin-orbit coupling and intersystem crossing in the two-state reaction between Nb(NH_2)_3 and N_2O
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2012-01-01
EPR has often been used to define spin states of high spin molecules. This chapter outlines some meaningful considerations for the classification of interacting radicals and the determination of their ground state spin multiplicity. Then a review on different classes of high spin molecules follows, sorted by their spin...
High Spin Molecules Directed Towards Molecular Magnets
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2012-01-01
In this article we present a theoretical microscopic approach to the problem of cooperative spin crossover in crystals based on cyano-bridged pentanuclear metal clusters $$\{{[{\mathrm{M(CN)}}_{6}]}_{2}{[{\mathrm{Fe(tmphen)}}_{2}]}_{3}\}$$ (M = Co, Os) with a trigonal bipyramidal structure. The low-spin to high-spin tr...
Vibronic Approach to the Cooperative Spin Transitions in Crystals Based on Cyano-Bridged Pentanuclear M_2Fe_3 (M=Co, Os) Clusters
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2012-01-01
Oligomers based on cholic acid are known to form hydrophobic cavities in hydrophilic solvents due to the facial amphiphilicity of their building blocks. In such pockets, non-polar molecules such as pyrene can be hosted. Oligomers with 1,2,3-triazole moieties are also able to coordinate heavy metal ions. Depending on th...
Copper Complexes of Star-Shaped Cholic Acid Oligomers With 1,2,3-Triazole Moieties
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2012-01-01
According to quantum mechanics, the double bonds in conjugated systems are weakened. Conversely single bonds are stronger in the S_1 state resulting in changed energy barriers for the rotation around the respective bond in the ground (S_0) and first excited state (S_1) of a conjugated system; see Fig. 3.21 for the stru...
Electronic Absorption Spectroscopy
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2012-01-01
Imagine that you are gathering data for a major report on the government’s economic policies. An influential friend arranges for your access to the most up-to-date files in the Bureau of the Census. Because the report is due in a few days, you are hoping that these files will give you the information you need to comple...
Combinatorics
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2012-01-01
The factors impacting spin injection in a ferromagnetic/organic system are studied. It is found that the spin-dependent electrical conductivity of polarons and the finite width of the structures can affect the spin injection efficiency significantly. The two physical quantities are dependent on each other. When the spi...
Spin Injection in a Ferromagnetic/Organic System with Finite Layers
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2012-01-01
The possibility to design new photosensitizers active in photodynamic therapy starting from computed chemical physics electronic and geometrical properties by using the density functional theory is presented. In particular, we were concerned with the porphyrin-like systems able to activate the singlet O_2 excited state...
The Contribution of Theoretical Chemistry to the Drug Design in Photodynamic Therapy
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2012-01-01
So far we have investigated mechanical systems using the description and tools of quantum mechanics. In this final chapter we look at actual systems as they occur in nature. We shall discuss scattering phenomena, bound systems, and metastable states as they play a role in rather different fields of science.
Examples from Experiment
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2012-01-01
In this survey we review the state of art in Lorentzian holonomy theory. We explain the recently completed classification of connected Lorentzian holonomy groups, we describe local and global metrics with special Lorentzian holonomy and some topological properties, and we discuss the holonomy groups of Lorentzian manif...
Holonomy Groups of Lorentzian Manifolds: A Status Report
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2011-12-01
The transport properties of a circular billiard with attached channels, which is an open system, have been studied in the presence of the Dresselhaus and Rashba spin-orbit interactions. It has been shown that this interaction leads to the appearance of additional Fano resonances in the energy dependence of the conducta...
Resonance features of the conductance of open billiards with the spin-orbit interaction
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2011-12-01
In this article simultaneous effects of external electric field and spin-orbit interaction on the linear and the nonlinear optical properties of a cubic quantum dot are studied. Based on the non- degenerate perturbation method, energy eigenvalues and eigenfunctions of the system under the influence of spin-orbit intera...
Simultaneous effects of spin-orbit interaction and external electric field on the linear and nonlinear optical properties of a cubic quantum dot
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2011-12-01
The polycrystalline samples of Pr_0.45(Ca_1− x Sr_ x )_0.55MnO_3 ( x = 0.0, 0.2, 0.4, 0.6) were prepared by solid-state reaction. Influence of Sr^2+ substitution for Ca^2+ at A site on magnetism was studied through the measurements of X-ray diffraction (XRD) spectrum, the magnetization-temperature ( M - T) curves and e...
Study on magnetism of Pr_0.45(Ca_1−x Sr_ x )_0.55MnO_3 samples
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2011-10-10
Ferrimagnetic spinel selenide CuCr_2Se_4 has been investigated by the electron spin resonance (ESR) spectroscopy. Experimental results reveal that ESR signals originate from the localized d -shell electrons of Cr^3+ ions. In addition, the ESR linewidth Δ H _ PP increases linearly with decreasing temperature. It is sugg...
ESR study of the ferrimagnetic spinel selenide CuCr_2Se_4
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2011-10-01
We show that with interface spin-orbit coupling, triplet pairing can occur in the half-metal/superconductor junction. The tunneling conductance is different from the usual Andreev reflection and strongly depends on the polarisation orientation. The probability of triplet pairing for different incident angles and zero-b...
Spin triplet Andreev reflection induced by interface spin-orbit coupling in half-metal/superconductor junctions
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2011-10-01
The value of spin-orbit splitting Δ _0 of gallium phosphide (GaP) nanoparticles was determined. The information concerning the spin-orbit splitting of the valence band at Γ was acquired using fluorescence and infrared spectroscopes. Detailed investigation on the fluorescence characteristics under ultraviolet photoexcit...
Determination of spin-orbit splitting Δ _0 of valence band at Γ for gallium phosphide nanoparticles using fluorescence and infrared spectroscopes
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2011-10-01
The effect of the hydrostatic pressure and the temperature on the electronic structure in GaN semiconductor has been calculated using the local empirical pseudopotential method. The variation of the direct and indirect energy gaps with the pressure up to 120 kbar and with the temperature up to 500 K has been done. The ...
Effect of pressure and temperature on electronic structure of GaN in the zinc-blende structure
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2011-09-24
We study theoretically the tunneling charge conductance in quasi-two-dimensional ferromagnet/noncentrosymmetric superconductor (FM/NCS) junctions on the basis of the Blonder-Tinkham-Klapwijk (BTK) formalism. It is found that, spin-orbit coupling in the noncentrosymmetric superconductor may induce significant dependence...
Anisotropic Charge Conductance and Huge Tunneling Magnetoresistance in Ferromagnet/Noncentrosymmetric Superconductor Junctions
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