Effect of lattice distortion on spin admixture and quantum transport in organic devices with spin–orbit coupling

With an extended Su–Schrieffer–Heeger model and Green's function method, the spin–orbit coupling(SOC) effects on spin admixture of electronic states and quantum transport in organic devices are investigated. The role of lattice distortion induced by the strong electron–lattice interaction in organics is clarified in contrast with a uniform chain. The results demonstrate an enhanced SOC effect on the spin admixture of frontier eigenstates by the lattice distortion at a larger SOC,which is explained by the perturbation theory. The quantum transport under the SOC is calculated for both nonmagnetic and ferromagnetic electrodes. A more notable SOC effect on total transmission and current is observed for ferromagnetic electrodes, where spin filtering induced by spin-flipped transmission and suppression of magnetoresistance are obtained.Unlike the spin admixture, a stronger SOC effect on transmission exists for the uniform chain rather than the organic lattices with distortion. The reason is attributed to the modified spin-polarized conducting states in the electrodes by lattice configuration, and hence the spin-flip transmission, instead of the spin admixture of eigenstates. This work is helpful to understand the SOC effect in organic spin valves in the presence of lattice distortion.

Ab initio nonadiabatic molecular dynamics study on spin–orbit coupling induced spin dynamics in ferromagnetic metals

Understanding the photoexcitation induced spin dynamics in ferromagnetic metals is important for the design of photo-controlled ultrafast spintronic device.In this work,by the ab initio nonadiabatic molecular dynamics simulation,we have studied the spin dynamics induced by spin–orbit coupling(SOC)in Co and Fe using both spin-diabatic and spin-adiabatic representations.In Co system,it is found that the Fermi surface(E_(F))is predominantly contributed by the spin-minority states.The SOC induced spin flip will occur for the photo-excited spin-majority electrons as they relax to the E_(F),and the spin-minority electrons tend to relax to the EFwith the same spin through the electron–phonon coupling(EPC).The reduction of spin-majority electrons and the increase of spin-minority electrons lead to demagnetization of Co within100 fs.By contrast,in Fe system,the E_(F) is dominated by the spin-majority states.In this case,the SOC induced spin flip occurs for the photo-excited spin-minority electrons,which leads to a magnetization enhancement.If we move the E_(F) of Fe to higher energy by 0.6eV,the E_(F) will be contributed by the spin-minority states and the demagnetization will be observed again.This work provides a new perspective for understanding the SOC induced spin dynamics mechanism in magnetic metal systems.

Characteristics of anomalous Hall effect in spin-polarized two-dimensional electron gases in the presence of both intrinsic,extrinsic,and external electric-field induced spin-orbit couplings

The various competing contributions to the anomalous Hall effect in spin-polarized two-dimensional electron gases in the presence of both intrinsic, extrinsic and external electric-field induced spin-orbit coupling were investigated theoretically. Based on a unified semiclassical theoretical approach, it is shown that the total anomalous Hall conductivity can be expressed as the sum of three distinct contributions in the presence of these competing spin-orbit interactions, namely an intrinsic contribution determined by the Berry curvature in the momentum space, an extrinsic contribution determined by the modified Bloch band group velocity and an extrinsic contribution determined by spin-orbit-dependent impurity scattering. The characteristics of these competing contributions are discussed in detail in the paper.

Spin transport in a chain of polygonal quantum rings with Dresselhaus spin-orbit coupling

Using a transfer matrix method, we investigate spin transport through a chain of polygonal rings with Dresselhaus spin-orbit coupling（DSOC）. The spin conductance is dependent on the number of sides in the polygons. When DSOC is considered in a chain which also has Rashba spin-orbit coupling（RSOC） of the same magnitude, the total conductance is the same as that for the same chain with no SOC. However, when the two types of SOC have different values, there results a unique anisotropic conductance.

Rashba spin-orbit coupling induced rectified currents in monolayer graphene with exchange field and sublattice potential

We investigate the effect of Rashba spin-orbit coupling(RSOC)on photoconductivities of rectified currents in monolayer graphene with exchange field and sublattice potential.The system shows that the photoconductivities of resonant shift and injection current contributions are nonzero,while the photoconductivities of non-resonant shift current contribution are zero.We find that the RSOC induces a warping term,which leads to the nonzero rectified currents.Moreover,the photoconductivities of resonant injection(shift)current contribution are(not)related to the relaxation rate.The similar behavior can be found in other Dirac materials,and our findings provide a way to tune the nonlinear transport properties of Dirac materials.

Influence of spin-orbit coupling induced by in-plane external electric field on the intrinsic spin-Hall effect in a Rashba two-dimensional electron gas

We study theoretically the influence of spin-orbit coupling induced by in-plane external electric field on the intrinsic spin-Hall effect in a two-dimensional electron gas with Rashba spin-orbit coupling. We show that, after such an influence is taken into account, the static intrinsic spin-Hall effect can be stabilized in a disordered Rashba twodimensional electron gas, and the static intrinsic spin-Hall conductivity shall exhibit some interesting characteristics as conceived in some original theoretical proposals.

Numerical simulation study on spin resonant depolarization due to spin-orbit coupling

The spin polarization phenomenon in lepton circular accelerators had been known for many years. It provides a new approach for physicists to study the spin feature of fundamental particles and the dynamics of spin-orbit coupling, such as spin resonances. We use numerical simulation to study the features of spin under the modulation of orbital motion in an electron storage ring. The various cases of depolarization due to spin-orbit coupling through an emitting photon and misalignment of magnets in the ring are discussed.

Highly accurate theoretical study on spectroscopic properties of SH including spin–orbit coupling

The multi-reference configuration interaction method plus Davidson correction(MRCI+Q)are adopted to study the low-lying states of SH with consideration of scalar relativistic effect,core-valence(CV)electron correlation,and spin–orbit coupling(SOC)effect.The SOC effect on the low-lying states is considered by utilizing the full Breit–Pauli operator.The potential energy curves(PECs)of 10Λ–S states and 18?states are calculated.The dipole moments of 10Λ–S states are calculated,and the variation along the internuclear distance is explained by the electronic configurations.With the help of calculated SO matrix elements,the possible predissociation channels of A^(2)Σ+,c4Σ-and F^(2)Σ-are discussed.The Franck–Condon factors of A^(2)Σ^(+)–X^(2)Π,F^(2)Σ^(-)–X^(2)Πand E^(2)Σ^(+)–X^(2)Πtransitions are determined,and the radiative lifetimes of A^(2)Σ+and F^(2)Σ-states are evaluated,which are in good agreement with previous experimental results.

Direct spin–phonon coupling of spin-flip relaxation in quantum dots

Within the frame of the Pavlov–Firsov spin–phonon coupling model, we study the spin-flip assisted by the acoustical phonon scattering between the first-excited state and the ground state in quantum dots. We analyze the behaviors of the spin relaxation rates as a function of an external magnetic field and lateral radius of quantum dot. The different trends of the relaxation rates depending on the magnetic field and lateral radius are obtained, which may serve as a channel to distinguish the relaxation processes and thus control the spin state effectively.

Influence of Rashba spin–orbit coupling on Josephson effect in triplet superconductor/two-dimensional semiconductor/triplet superconductor junctions

We study theoretically Josephson effect in a planar ballistic junction between two triplet superconductors with pwave orbital symmetries and separated by a two-dimensional(2D)semiconductor channel with strong Rashba spin–orbit coupling.In triplet superconductors,three types of orbital symmetries are considered.We use Bogoliubov–de Gennes formalism to describe quasiparticle propagations through the junction and the supercurrents are calculated in terms of Andreev reflection coefficients.The features of the variation of the supercurrents with the change of the strength of Rashba spin–orbit coupling are investigated in some detail.It is found that for the three types of orbital symmetries considered,both the magnitudes of supercurrent and the current-phase relations can be manipulated effectively by tuning the strength of Rashba spin–orbit coupling.The interplay of Rashba spin–orbit coupling and Zeeman magnetic field on supercurrent is also investigated in some detail.

Electronic structure and spin–orbit coupling in ternary transition metal chalcogenides Cu_(2)TlX_(2)(X = Se, Te)

Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using angle-resolved photoemission spectroscopy and ab initio calculation, we investigate the electronic structure of Cu_(2)TlX_(2)(X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu_(2)TlSe_(2) to a semimetal in Cu_(2)TlTe_(2), suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin–orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin–orbit coupling.

MRCI+Q study of the low-lying electronic states of CdF including spin-orbit coupling

Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the Cd F molecule have been performed at the multi-reference configuration interaction level including Davidson correction（MRCI ＋ Q）. Adiabatic potential energy curves（PECs） of the 14 low-lying Λ–S states correlating with the two lowest dissociation limits Cd（~1S_g） ＋ F（~2P_u） and Cd（~3P_u） ＋ F（~2P_u） have been constructed. For the bound Λ–S and ？ states, the dominant electronic configurations and spectroscopic constants are obtained,and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments（DMs） of 2 Σ＋ and 2Π are determined, and the spin–orbit（SO） matrix elements between each pair of X2Σ＋, 22Σ＋, 12Π, and 22Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover,the Franck–Condon factors（FCFs）, the transition dipole moments（TDMs）, and radiative lifetimes of low-lying states-the ground state X2Σ＋are determined. Finally, the transitional properties of 22Π–X2Σ＋and 22Σ＋–X2Σ＋are studied. Based on our computed spectroscopic information of Cd F, the feasibility and challenge for laser cooling of Cd F molecule are discussed.

Visualizing the Spin & Radiation of the Extended Electron in Magnetic Field

This article presents illustrations of an extended model of the electron to visualize how it spins and radiates in the external magnetic field. A time-varying magnetic field B produces a rotational induced electric field E which rotates (spins) the electron about its axis. In time-constant magnetic field: the electron radiates the cyclotron radiation. In time-varying magnetic field: synchrotron radiation is generated. The couplings between spin, acceleration and radiation will be discussed.

Magnetic anisotropy manipulation and interfacial coupling in Sm_(3)Fe_(5)O_(12)films and CoFe/Sm_(3)Fe_(5)O_(12)heterostructures

The magnetic anisotropy manipulation in the Sm_(3)Fe_(5)O_(12)(SmIG)films and its effect on the interfacial spin coupling in the CoFe/SmIG heterostructures were studied carefully.By switching the orientation of the Gd_(3)Ga_(5)O_(12)substrates from(111)to(001),the magnetic anisotropy of obtained SmIG films shifts from in-plane to out-of-plane.Similar results can also be obtained in the films on Gd_(3)Ga_(5)O_(12)substrates,which identifies the universality of such orientation-induced magnetic anisotropy switching.Additionally,the interfacial spin coupling and magnetic anisotropy switching effect on the spin wave in CoFe/SmIG magnetic heterojunctions have also been explored by utilizing the time-resolved magneto-optical Kerr effect technique.It is intriguing to find that both the frequency and effective damping factor of spin precession in CoFe/SmIG heterojunctions can be manipulated by the magnetic anisotropy switching of SmIG films.These findings not only provide a route for the perpendicular magnetic anisotropy acquisition but also give a further path for spin manipulation in magnetic films and heterojunctions.

Berry phase of coupled two arbitrary spins in a time-varying magnetic field

In this paper, we investigate the Berry phase of two coupled arbitrary spins driven by a time-varying magnetic field where the Hamiltonian is explicitly tlme-dependent. Using a technique of time-dependent gauge transform the Berry phase and time-evolution operator are found explicitly in the adiabatic approximation. The general solutions for arbitrary spins are applied to the spin-1/2 system as an example of explanation.

Electron Spin Decoherence of Nitrogen-Vacancy Center Coupled to Multiple Spin Baths

We present the experimental results of nitrogen-vacancy （NV） electron spin decoherence, which are linked to the coexistence of electron spin bath of nitrogen impurity （PI center） and 13C nuclear spin bath. In previous works, only one dominant decoherence source is studied： P1 electron spin bath for type-Ⅰb diamond; or 13C nuclear spin bath for type-Ⅱa diamond. In general, the thermal fluctuation from both spin baths can be eliminated by the Hahn echo sequence, resulting in a long coherence time （T2 ） of about 400#8. However, in a high-purity type-Ⅱa diamond where 1℃ nuclear spin bath is the dominant decoherence source, dramatic decreases of NV electron spin T2 time caused by P1 electron spin bath are observed under certain magnetic field. We further apply the engineered Hahn echo sequence to confirm the decoherenee mechanism of multiple spin baths and quantitatively estimate the contribution of P1 electron spin bath. Our results are helpful to understand the NV decoherence mechanisms, which will benefit quantum computing and quantum metrology.

Spin-dependent Breit-Wigner and Fano resonances in photon-assisted electron transport through a semiconductor heterostructure

We theoretically investigate the electron transmission through a seven-layer semiconductor heterostructure with the Dresselhaus spin-orbit coupling under two applied oscillating fields. Numerical results show that both of the spindependent symmetric Breit-Wigner and the asymmetric Fano resonances appear and that the properties of these two types of resonance peaks are dependent on the amplitudc and the relative phases of the two applicd oscillating fields. The modulation of the spin-polarization efficiency of transmitted electrons by the relative phase is also discussed.

Theoretical Studies on the Spin Exchange Interaction in Copper(II) Complexes Coordinated with Nitronyl Nitroxide

Nitronyl nitroxide radical 1, NIT (4, 4, 5, 5-tetramethyl-4, 5-dihydro-1H-imidazolyl-1- oxyl-3-oxide) and copper(II) chloride complexes with nitronyl nitroxide 2, [Cu(NITPh)2Cl2] (NITPh = 2-phenyl-4, 4, 5, 5-tetramethyl-imidazoline-1-oxyl-3-oxide) were studied with density functional theory (DFT). The magnetic orbital analysis reveals that the antiferromagnetic coupling for complex 2 is due to the antibonding s*-orbital overlap between 22x-yd(Cu) and p* (NO) orbitals. Also, spin population and atomic charge distribution analysis suggest that for AFS of complex 2 the antiferromagnetic coupling between the radical ligands and the copper(II) ion originates from the spin delocalization induced by the a electron transfer from p*(NO) to 22x-yd(Cu) orbital.

Spin texturing in a parabolically confined quantum wire with Rashba and Dresselhaus spin-orbit interactions

In this study, we investigate theoretically the effect of spin-orbit coupling on the energy level spectrum and spin texturing of a quantum wire with a parabolic confining potential subjected to the perpendicular magnetic field. Highly accurate numerical calculations have been carried out using a finite element method. Our results reveal that the interplay between the spin-orbit interaction and the effective magnetic field significantly modifies the band structure, producing additional subband extrema and energy gaps. Competing effects between external field and spin-orbit interactions introduce comp｜ex features in spin texturing owing to the couplings in energy subbands. We obtain that spatia~ modulation of the spin density along the wire width can be considerably modified by the spin-orbit coupling strength, magnetic field and charge carrier concentration.

Perspectives of spin-valley locking devices

Valleytronics is an emerging field of research which utilizes the valley degree of freedom to encode information.However,it is technically nontrivial to produce a stable valley polarization and to achieve efficient control and manipulation of valleys.Spin–valley locking refers to the coupling between spin and valley degrees of freedom in the materials with large spin–orbit coupling(SOC)and enables the manipulation of valleys indirectly through controlling spins.Here,we review the recent advances in spin–valley locking physics and outline possible device implications.In particular,we focus on the spin–valley locking induced by SOC and external electric field in certain two-dimensional materials with inversion symmetry and demonstrate the intriguing switchable valley–spin polarization,which can be utilized to design the promising electronic devices,namely,valley-spin valves and logic gates.