具有内禀自旋–轨道耦合的Lieb晶格中Floquet拓扑相变

我们基于Floquet理论研究了外加圆偏振光对具有内禀自旋–轨道耦合的Lieb晶格拓扑性质的影响。首先,我们采用数值方法计算自旋陈数分析Lieb晶格的拓扑性质。给出了当模型中次近邻格点间跃迁强度取不同值时,自旋陈数随着圆偏振光振幅变化关系。接着,我们在高频极限下给出了体系有效哈密顿量,理论计算了不同高对称点处能隙随者圆偏振光振幅变化的关系。计算结果表明,在高频极限下的理论结果与直接数值计算结果定性一致。最后,基于Bott指数的计算,我们研究了无序对外加圆偏振光作用下的Lieb晶格拓扑性质的影响。

OH^(+)离子14个Λ-S态和27个Ω态光谱性质的理论研究

在选择合适的活性空间和基组、考虑各种物理效应(标量相对论效应、核-价电子关联效应、完备基组极限和自旋-轨道耦合效应)的基础上,本文利用优化的icMRCI+Q方法获得了X^(3)Σ^(-)/a^(1)Δ/b^(1)Σ^(+)/A^(3)Π/c^(1)Π(OH^(+))←X^(2)Π(OH)精确的电离能、OH^(+)离子14个Λ^(-)S态和相应的27个Ω态势能曲线.利用全电子icMRCI/cc-pCV5Z+SOC理论获得了6个Ω态[X^(3)Σ_(0+)^(-),X^(3)Σ_(1)^(-)],(1)2,(2)2,(2)1和(1)0-]之间的跃迁偶极距.并且本文获得的电离能、光谱和振动-转动跃迁数据与现有的测量值符合得非常好.研究发现:1)(1)2(v′=0-6,J′=2,+)的辐射寿命随着v′的增大而逐渐缩短,辐射宽度随着v′的增大而逐渐增宽;(1)2(v′=0-6,J'=2,+)-X^(3)Σ_(1)^(-)(υ″,J″=1,-)自发辐射较弱.2)(2)2^(第一势阱)(υ′=0-2,J′=2,+),(2)1(υ′=0-9,J′=1,+)和(1)0-(v′=0-8,J′=0,+)-X^(3)Σ_(1)^(-)(v″,J″=1,-)的自发辐射很强.3)(2)2第一势阱(v′=0-2,+),(2)1(v′=0-9,+)和(1)0-(v′=0-8,+)的辐射寿命都是随着J′的增大而逐渐增长.

The Lone Pair Electrons in Post-Transition Metal and Their Contribution to Optical Response

The stereochemically active lone pairs around post-transition metal atoms play an important role in determining distorted lattice structure and optical response.The lone pair electrons are characterized by crystal orbitals,electron localization function(ELF)and partial density of states(PDOS).Birefringence is evaluated by means of a Born effective charge approach based on modern polarization theory.The origin of the different responses of birefringence and second-harmonic generation(SHG)is explored,as well as the effect of spin-orbit coupling(SOC)on the band structure and optical properties is explored.The study of this paper can help to deeply understand the lone pairs and their contribution to optical property.

Electron Momentum Spectroscopy of Valence Orbitals of n-Propyl Iodide： Spin-Orbit Coupling Effect and Intramolecular Orbital Interaction

The binding energy spectrum and electron momentum distributions for the outer valence orbitals of n-propyl iodide molecule have been measured using the electron momentum spectrometer employing non-coplanar asymmetric geometry at impact energy of 2.5 keV plus binding energy. The ionization bands have been assigned in detail via the high accuracy SACCI general-R method calculation and the experimental momentum profiles are compared with the theoretical ones calculated by Hartree-Fock and B3LYP/aug-cc-pVTZ（C,H）6-311G？？（I）. The spin-orbit coupling effect and intramolecular orbital interaction have been analyzed for the outermost two bands, which are assigned to the iodine 5p lone pairs, using NBO method and non-relativistic as well as relativistic calculations. It is found that both of the interactions will lead to the observed differences in electron momentum distributions. The experimental results agree with the relativistic theoretical momentum profiles, indicating that the spin-orbit coupling effect dominates in n-propyl iodide molecule.

Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2＋-doped Perovskite Fluorides

By analyzing the optical spectra and electron paramagnetic resonance parameter D, the local structure distortion of （NiF6）4- clusters in AMF3 （A=K, Rb; M=Zn, Cd, Ca） and K2ZnF4 series are studied using the complete energy matrix based on the double spin-orbit coupling parameter model for configuration ions in a tetragonal ligand field. The results indicate that the contribution of ligand to spin-orbit coupling interaction should be considered for our studied systems. Moreover, the relationships between D and the spin-obit coupling coefficients as well as the average parameter and the divergent parameter are discussed.

Spin-Tunneling Time in Ferromagnetic/Semiconductor/Ferromagnetic Three-Terminal Heterojunction in the Presence of Rashba Spin-Orbit Coupling

We study theoretically the transmission coefficients and the spin-tunneling time in ferromagnetic/semiconductor/ferromagnetic three-terminal heterojunction in the presence of Rashba spin-orbit interaction, in which onedimensional quantum waveguide theory is developed and applied. Based on the group velocity concept and the particle current conservation principle, we calculate the spin-tunneling time as the function of the intensity of Rashba spinrblt coupling and the length of the semiconductor. We find that as the length of the semiconductor increases, the spintunneling time does not increase linearly but shows behavior of slight oscillation, i;brthermore, with the increasing of the soin-orbit coupling, the spin-tunneling time increases.

Spin-Orbit Scattering Effects on Hall Conductivity in a Layered Disordered Electron System

Spin-orbit scattering effects in a layered quasi-2D disordered electron system have been investigated by the diagrammatic techniques in perturbation theory. The expression of Cooperon (propagator in particle-particle channel) is obtained as the function of interlayer coupling. The analytical result for the quantum correction to Hall conductivity has been obtained as functions of elastic, inelastic and spin-orbit scattering times. It is shown that the strong and weak couplings correspond, respectively, to the 3D and 2D situations. The Hall coefficient is shown to vanish. The relevant dimensional crossover behavior from 3D to 2D with decreasing the interlayer coupling has been discussed, and the condition for the crossover has been obtained. The present theory is expected to apply for the electronic transport in tunneling superlattices.

Controllable Spin Polarization of Charge Current by Rashba Spin Orbital Coupling

We report a theoretic study on modulating the spin polarization of charge current in a mesoscopic fourterminal device of cross structure by using the inverse spin hall effect. The scattering region of device is a two-dimensional electron gas （2DEG） with Rashba spin orbital interaction （RSOI）, one of lead is ferromagnetic metal and other three leads are spin-degenerate normal metals. By using Landauer-Biittiker formalism, we found that when a longitudinal charge current flows through 2DEG scattering region from FM lead by external bias, the transverse current can be either a pure spin current or full-polarized charge current due to the combined effect of spin hall effect and its inverse process, and the polarization of this transverse current can be easily controlled by several device parameters such as the Fermi energy, ferromagnetic magnetization, and the RSOI constant. Our method may pave a new way to control the spin polarization of a charge current.

Magnetic-Bottle and Velocity-Map Imaging Photoelectron Spectroscopy of APS-(A=C14H10 or Anthracene):Electron Structure,Spin-Orbit Coupling of APS,and Dipole-Bound State of APS-

Gaseous dibenzo-7-phosphanorbornadiene P-sulfide anions APS （A C14H10 or anthracene） were generated via electrospray ionization, and characterized by magnetic-bottle photoelec- tron spectroscopy, velocity-map imaging （VMI） photoelectron spectroscopy, and quantum chemical calculations. The electron affinity （EA） and spin-orbit （SO） splitting of the APS＂ radical are determined from the photoelectron spectra and Franck-Condon factor simulations to be EA （2.62-4-0.05） eV and SO splitting （43-4-7） meV. VMI photoelectron images show strong and sharp peaks near the detachment threshold with an identical electron kinetic energy （eKE） of 17.9 meV at three different detachment wavelengths, which are therefore assigned to autodetachment from dipole-bound anion states. The B3LYP/6-31＋＋G（d,p） calculations indicate APS has a dipole moment of 3.31 Debye, large enough to support a dipole-bound electron.

Electron Momentum Spectroscopy Study on Inner Orbitals of Methyl iodide

The binding energy spectrum and electron momentum profiles of the inner orbitals of methyl iodide have been measured using an electron momentum spectrometer at the impact energy of 1200 e V plus binding energy.Two peaks in the binding energy spectrum,arising from the spin-orbit splitting,are observed and the corresponding electron momentum profiles are obtained.Relativistic density functional calculations are performed to elucidate the experimental electron momentum profiles of two spin-orbit splitting components,showing agreement with each other except for the intensity in low momentum region.The measured high intensity in the low momentum region can be further explained by the distorted wave calculation.

Anomalous Hall Effect in Spin-Polarized Two-Dimensional Hole Gas with Cubic-Rashbsa Spin-Orbit Interaction

Based on the Kubo formalism, the anomalous Hall effect in a magnetic two-dimensional hole gas with cubic-Rashba spin-orbit coupling is studied in the presence of δ-function scattering potential. When the weak, shortranged disorder scattering is considered in the Born approximation, we find that the self-energy becomes diagonal in the helicity basis and its value is independent of the wave number, and the vertex correction to the anomalous Hall conductivity due to impurity scattering vanishes when both subbands are occupied. That is to say, the anomalous Hall effect is not vanishing or influenced by the vertex correction for two-dimensional heavy-hole system, which is in sharp contrast to the case of linear-Rashba spin-orbit coupling in the electron band when the short-range disorder scattering is considered and the extrinsic mechanism as well as the effect of external electric field on the SO interaction are ignored.

Inverse Spin Hall Effect in Two-Terminal Device with Rashba Spin-Orbit Coupling

We report a theoretic study on the inverse spin-Hall effect （ISHE） in a two-terminal nano-device that consists of a two-dimensional electron gas （2DEG） with Rashba spin-orbit coupling （RSOC） and two ideal leads. Based on a two-site toy model and Keldysh Green＇s function method, we derive an analytic result of ISHE, which shows clearly that a nonzero transverse charge current stems from the combined effect of the RSOC, the spin bias, and its spin polarization direction in spin space. Our further numerical calculations in a larger system other than two-site lattice model demonstrate that the transverse charge current, dependent on the strength of the RSOC, the Fermi energy of the system, as well as the system size, can exhibit oscillating behavior and even reverse its sign due to Rashba spin precession. These properties may be helpful for eficient detection of the spin current （spin bias） by measuring the transverse charge current in a spin-orbital coupling system.

Persistent Spin Current in a Hard-Wall Confining Quantum Wire with Weak Dresselhaus Spin-Orbit Coupling

We investigate theoretically the spin current in a quantum wire with weak Dresselhaus spin-orbit coupling connected to two normal conductors. Both the quantum wire and conductors are described by a hard-wall confining potential. Using the electron wave-functions in the quantum wire and a new definition of spin current, we have calculated the elements of linear spin current density j^Ts,xi and j^Ts,yi（i=x, y, z）. We find that the elements j^Ts,xx and j^Ts,yy have a antisymmetrical relation and the element j^Ts,yz has the same amount levelas j^Ts,xx and j^Ts,yy. We also find a net linear spin current density, which has peaks at the center of quantum wire. The net linear spin current can induce a linear electric field, which may imply a way of spin current detection.

Ultraviolet Photodissociation Dynamics of m-Bromofluorobenzene at around 240 nm

The photodissociation dynamics of m-brornofluorobenzene has been experimentally investi- gated at around 240 nrn using the DC-slice velocity map imaging technique. The kinetic energy release spectra and the recoiling angular distributions of fragmented Br（2P3/2） and Br（2P1/2） atoms from photodissociation of m-bromofluorobenzene have been measured at diff）rent photolysis wavelengths around 240 nm. The experimental results indicate that two dissociation pathways via （pre-）dissociation of the two low-lying 1ππ excited states dominate the production process of the ground state Br（2P3/2） atoms. Because of the weak spin-orbit coupling eff）ct among the low-lying triplet and singlet states, the spin-orbit excited Br（2P1/2） atoms are mainly produced via singlet-triplet state coupling in the dissociation step. The similarity between the present results and that recently reported for o-bromofluorobenzene indicates that the substitution position of the fluorine atom does not significantly affect the UV photodissociation dynamics of bromofluorobenzenes.

Spin Accumulation in a Rashba Nanoribbon

We investigate theoretically the spin accumulation in a Rashba spin-orbit coupling (SOC) nanoribbon nonadiabatically connected to a normal conductor.Both the nanoribbon and conductor are described by a hard-wall confining potential.Using the scattering matrix approach within the effective free-electron approximation,we have calculated the out-of-plane spin accumulation in the nanoribbon.It is found that the spin accumulation shifts toward the two edges of nanoribbon with the increasing of propagation modes.Specifically,as the Rashba SOC strength increases the spin accumulation in the nanoribbon will be enhanced and this result may suggest us a simple method to control the spin accumulation of the system by Rashba SOC strength.

An Extended Extrinsic Mechanism for Anomalous Hall Effect

The extrinsic mechanism for anomalous Hall effect in ferromagnets is extended to include the contributions both from spin-orbit-dependent impurity scattering and from the spin-orbit coupling induced by external electric fields. The results obtained suggest that, within the framework of the extrinsic mechanisms, the anomalous Hall current in a ferromagnet may also contain a substantial amount of dissipationless contribution independent of impurity scattering. After the contribution from the spin-orbit coupling induced by external electric fields is included, the total anomalous Hall conductivity is about two times larger than that due to soin-orbit dependent impurity scatterings.

Two Electrons with Spin-Orbit Interactions in InAs Coupled Quantum Dots

We theoretically study the spin properties of two interacting electrons confined in the IhAs parallel coupled quantum dots （CQDs） with spin-orbit interactions （SOI） by exact diagonalization method. Through the SOI induced spin mixing of the singlet and the triplet states, we show the different spin properties for the weak and strong SOI. We investigate the coherent singlet-triplet spin oscillations of the two electrons under the SOI, and demonstrate the detailed behaviors of the spin oscillations depending on the SOI strengths, the inter-dot separations and the external magnetic fields. To better understand the underlying physics of the spin dynamics, we introduce a four-level model Hamiltonian for both weak and strong SOI, and find that the SOI induced in plane effective magnetic fields can be quantitatively extracted from the two-electron excitation energy spectra.

Conductance Oscillations in Spin Field-Effect Transistors

Ballistic spin transport in spin field-effect transistors is studied by taking into account the Rashba spinorbit coupling, interracial scattering, and band mismatch. It is shown that the spin conductance oscillation with the semiconductor channel length is a superimposition of the Rashba spin precession and spin interference oscillations. They have different oscillation periods π/κR and π/κ with κR the Rashba wavevector and κ the Fermi wavevector of the semiconductor channel, and play different parts of slow and rapid oscillations, depending upon the relative magnitude of π/κR and π/κ. Only at κ = κR does the spin conductance exhibit oscillations of a single period. Two types of different behaviors of the tunnelling magnetoresistance are discussed.

Novel Synthesis Method of Nonst0ichiometric Na2-xlrO3 Crystal Structure, Transport and Magnetic Properties

Transition metal oxides with 4d or 5d metals are of great interest due to the competing interactions, of the Coulomb repulsion and the itineracy of the d-electrons, opening a possibility of building new quantum ground states. Particularly the 5d metal oxides containing Iridium have received significant attention within the last years, due to their unexpected physical properties, caused by a strong spin orbit coupling observed in It（IV）. A prominent example is the Mott-insulator Sr2IrO4. Another member of this family, the honeycomb lattice compound Na2IrO3, also being a Mott-insulator having, most probably, a Kitaev spin liquid ground state. By deintercalating sodium from Na2IrO3, the authors were able to synthesize a new honeycomb lattice compound with more than 50% reduced sodium content. The reduction of the sodium content in this layered compound leads to a change of the oxidation state of iridium from ＋ IV to ＋ V/＋ VI and a symmetry change from C2/c to P-3. This goes along with significant changes of the physical properties. Besides the vanishing magnetic ordering at 15 K, also the transport properties changes and instead insulating semiconducting properties are observed.

Spin-Dependent Electron Properties of a Triple-Terminal Quantum Dot Structure

Electron transport properties of a triple-terminal Aharonov-Bohm interferometer are theoretically studied.By applying a Rashba spin-orbit coupling to a quantum dot locally, we find that remarkable spin polarization comesabout in the electron transport process with tuning the structure parameters, i.e., the magnetic flux or quantum dotlevels. When the quantum dot levels are aligned with the Fermi level, there only appear spin polarization in thisstructure by the presence of an appropriate magnetic flux. However, in absence of magnetic flux spin polarization andspin separation can be simultaneously realized with the adjustment of quantum dot levels, namely, an incident electronfrom one terminal can select a specific terminal to depart from the quantum dots according to its spin state.