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Spin angular momentum (SAM) and Orbital angular momentum (OAM) are two distinct forms of electromagnetic angular momentum (AM). Generally, circularly-polarized (CP) wave is deemed as the typical form of spin wave, which carries SAM only. In this work, the OAM characteristic of spin wave is found after stating the CP wave into the cylindrical coordinate: the spin wave contains two components along r and ϕ directions, which carry both SAM and OAM. Based on the OAM character of spin wave, an electromagnetic waveform with SAM in the center and SAM-OAM beside is demonstrated. In addition, since spin wave carries OAM naturally, a spin–orbit coupling mechanism is performed, which demands no spin Pancharatnam–Berry phase nor any phase modulation structure. All the results have been experimentally verified. Our research can be utilized in the theoretical studies of rotational electromagnetic and may be potentially applied in metamaterial, information and quantum research areas. [ABSTRACT FROM AUTHOR]

• This work presents first-principles calculation of the magnetic anisotropy in CrI 3 /In 2 Se 3 vdW heterostructure. • The I- p orbital coupling matrix element is noteworthy in regard to the modulation of magnetic anisotropy. • The MAE contribution of Cr atomis still negligible due to countervailing contribution of d- orbital matrix elements. • By reversing the ferroelectric polarization of In 2 Se 3 , the easy magnetization axis of monolayer CrI 3 can be switched. • This work will help to understand the magnetic anisotropy of multiferroic vdW heterostructure. Two-dimensional multiferroic van der Waals (vdW) heterostructures are promising for nanoscale and multifunctional spintronic devices. Controllable perpendicular magnetic anisotropy in vdW heterostructure often plays a central role in stabilizing ferromagnetic order and lowering energy consumption. Here, we carry out first-principles calculations for CrI 3 /In 2 Se 3 vdW heterostructure and investigate how its magnetic anisotropy is interrelated to the electronic structure. We show that the semiconducting nature of CrI 3 is preserved but band gap decreases in monolayer-CrI 3 /In 2 Se 3 and bilayer-CrI 3 /In 2 Se 3 vdW heterostructures. The magnetoelectric effect of CrI 3 /In 2 Se 3 vdW heterostructure enhances the magnetic moment of CrI 3 , but decreases the perpendicular magnetic anisotropy of CrI 3. I- p orbital coupling matrix element is noteworthy in regard to the modulation of magnetic anisotropy. The MAE contribution of Cr atom slightly enhances but is still negligible by the reason of countervailing contribution of d- orbital coupling matrix elements. By reversing the ferroelectric polarization of In 2 Se 3 , the easy magnetization axis of monolayer CrI 3 can be switched. These results will help to understand the magnetic anisotropy of multiferroic vdW heterostructure and may enable the development of nonvolatile memory devices. [ABSTRACT FROM AUTHOR]

• Clarifying tuning effects of SOC on EY-dominated demagnetization dynamics: enhanced SOC indeed decelerates demagnetization process. • Quantitative relationships between dynamic time constants (demagnetization and spin-lattice relaxation) and SOC strength are presented for the first time. • A ferromagnetic ternary alloy system, FePdPt, in which SOC strength can be regulated flexibly by varying component ratio. • Fluence- and component-dependent ultrafast demagnetization dynamics studied by TR-MOKE spectroscopy and a compatible analytical model. The influence of spin–orbit coupling (SOC) on ultrafast demagnetization dynamics is still an obscure issue. Ferromagnetic ternary alloy film containing Platinum element has the advantage that SOC strength can be regulated flexibly by varying the component ratio, thus is an excellent platform for investigating the dynamical effect of SOC. Here the fluence and component dependences of ultrafast demagnetization dynamics in ternary alloy L 1 0 -Fe 0.5 (Pd 1-x Pt x) 0.5 films are studied by using time-resolved magneto-optical Kerr spectroscopy. An excitation-fluence dependent transition of demagnetization dynamics shows the Elliott-Yafet (EY) spin-flip scattering as the dominant mechanism of ultrafast demagnetization. We analyze the dynamics by a compatible fitting model and extract multiple characteristic time constants. It is clearly demonstrated that the gradual enhancement of SOC in fact decreases the spin-flip scattering and slow down the demagnetization process. We further show that the demagnetization time τ m scales with the SOC strength ξ approximately under a dependence of τ m ∝ ξ 1 / 3 , while a linear dependence exists between the spin–lattice relaxation time τ s - l and ξ - 6. These findings clarify the role of SOC in EY-dominated demagnetization dynamics and demonstrate an approach for tuning the speeds and duration of ultrafast demagnetization by regulating SOC strength. [ABSTRACT FROM AUTHOR]

• 13 singlet and 11 triplet low-lying electronic states below 38,600 cm−1 were calculated for ZrO molecule. • 7 new singlet and 6 new triplet electronic states not yet observed experimentally were identified for ZrO. • Spectroscopic constants and transition dipolar moments between states of ZrO molecule were calculated. • Calculations of the spin orbit effects report 47 electronic components in the representation Ω(±) below 38,600 cm−1. The theoretical studies of the electronic structure of ZrO molecule to predict the molecular characteristics and the spectroscopic constants are performed with Ab-initio methods, the (MRCI-SD)/CASSCF. The configuration interaction (CI) method which employed consistent basis sets with effective core potentials for Zr atom, determined 13 singlet and 11 triplet low-lying electronic states below 38,600 cm−1. 7 new singlet and 6 new triplet states not yet observed, are calculated for the first time. In addition to the electronic energy T e referred to the ground state energy at equilibrium, for the states presented as 2 S + 1 Λ ± , we computed the spectroscopic constants including ω e , R e , the permanent electric dipole moments and the transition dipole moments (TDM). We are also reporting 47 electronic components in the representation Ω(±) below 38,600 cm−1, when calculating the spin orbit effects. These calculated energies and spectroscopic constants are in excellent agreement with the previous experimental and theoretical results. [ABSTRACT FROM AUTHOR]

Understanding the phonon transport in thermoelectric materials and its coupling with the complex environments is critical for manipulating the lattice thermal conductivity and consequently creating a high heat-to-electricity conversion efficiency. Spin-orbit coupling, an elementary interaction usually neglected when calculating lattice thermal conductivity, is intuitively expected to affect only the harmonic phonon properties in the materials. We herein studied the phonon transport in SnSe , a thermoelectric material with record-high energy conversion efficiency, by first-principle calculation and the Boltzmann transport equation. Spin-orbit coupling is found to greatly enhance its lattice thermal conductivity (up to ∼60%). More surprisingly, this enhancement originates from the influence of spin-orbit coupling on the phonon anharmonicity instead of the harmonic phonon properties. Spin-orbit coupling reduces the delocalization of the resonant bonding network formed by the p -orbitals of Se atoms, strengthens the interlayer Sn - Se bonds and consequently weakens the phonon anharmonicity. This discovery should encourage the design of tunable spin-orbit systems for better manipulation of thermoelectricity as well as other phonon transport related material functions. Image 1 • Spin-orbit coupling (SOC) is found to greatly enhance its lattice thermal conductivity (up to ~60%) in SnSe. • The enhancement of thermal conductivity originates from the influence of SOC on the phonon anharmonicity instead of the harmonic properties. • Spin-orbit coupling reduces the delocalization of resonant bonding network and consequently weakens the phonon anharmonicity. [ABSTRACT FROM AUTHOR]

Using unitary and similarity transformations, explicit solutions of the coupled Gross–Pitaevskii models with spin–orbit coupling and varying nonlinearities and harmonic plus linear potentials are constructed by a mapping to the integrable one-dimensional Manakov system under the constraints of weak Raman coupling and small amplitude waves. An intriguing example for controllability of the dynamics is obtained for the case of a linear potential that induces complex spatial curvatures onto the density profiles. Peregrine solitons are also found demonstrating that the system may sustain rogue waves. It is shown that adiabatic modulations of external potentials and/or two-body atomic interactions may be used to efficiently control the dynamics of the constructed nonlinear waves. Numerical simulations demonstrate the stability of the obtained solutions. • Explicit solutions of a generalized spin–orbit coupled Gross–Pitaevskii system. • Time variations of external potential and two-body interactions. • Linear potential-induced spatial curvature of and control solitary waves. • Peregrine solitons. • Rogue waves. [ABSTRACT FROM AUTHOR]

Recently, tin selenide SnSe has attracted extensive attention for the reported excellent thermoelectric performance. By alloying with AgSbSe 2 , we observed that SnSe undergoes a phase transition from the orthorhombic structure to a cubic phase. The cubic SnSe exhibits some anomalous thermoelectric properties compared with common IV-VI cubic semiconductors, such as PbTe and SnTe. It is proven that cubic SnSe is not a trivial band semiconductor, whereas its band gap originates in the spin-orbit coupling effects. In this nontrivial semiconductor, the competing factors, Seebeck coefficient and electrical conductivity, can be simultaneously optimized. The peak ZT reaches 0.82 at 842 K in Sn 0.4 (AgSb) 0.3 Se. This study reveals that such spin-orbit semiconductors are a new class of promising thermoelectric materials, in which the thermoelectric performance strongly depends on the local spin-orbit coupling, besides the overall chemical bonding. [ABSTRACT FROM AUTHOR]

DNA nanotechnology is a purist's approach to biomolecular engineering. The field aims to create molecular structures and devices through the exclusive use of DNA as an engineering material. On the other hand, DNA Spintronics as a DNA nanotechnology field uses the electron spin to store and process information. In this work, we have used the Peyrard-Bishop-Holstein model combined with spin-orbit interaction for studying the spin transfer mechanism in DNA nanowires. In this work, the electrical currents corresponding to the spin up and spin down electrons obtain directly using the Hamiltonian equations of system. We could obtained the best functional ranges for external agents such as magnetic and electrical fields and surroundings temperature for applying in spintronics applications. By considering the simultaneous effect of parameters, we have determined the islands with pure spin current. But, the considerable result is where we have applied the time periodic magnetic field and observe the characteristic peaks in polarization diagram. These peaks can be used for information coding as zero-one codes. Therefore, one could construct DNA nanowires which filter the spin current, create the nearly pure spin currents and act as a spintronics device for process and transfer the information. [ABSTRACT FROM AUTHOR]

This work explored the spectroscopic parameters and vibrational properties of 12 states of BrO radical. The 12 states were X 2 Π, A 2 Π, 1 2 Δ, 1 2 Σ + , 1 2 Σ − , 2 2 Σ − , a 4 Σ − , 2 4 Σ − , 1 4 Σ + , 1 4 Δ, 1 4 Π, and 2 4 Π, which were generated from the first dissociation limit, Br( 2 P u ) + O( 3 P g ). The potential energy curves were calculated with the CASSCF method, which was followed by the icMRCI approach with Davidson correction. Of the 12 electronic states, the 2 4 Π state was repulsive. Each state had the single well and only the A 2 Π state had one barrier. The 1 2 Δ, 1 2 Σ + , 1 2 Σ − , 2 2 Σ − , 2 4 Σ − , 1 4 Σ + , 1 4 Δ and 1 4 Π states had only several vibrational levels and were very weakly-bound states, which well depths were less than 110 cm −1 . To improve the quality of potential energy curves, core-valence correlation and scalar relativistic corrections as well as the extrapolation to the complete basis set limit were included. The spectroscopic parameters and vibrational properties were determined. The transition dipole moments between two electronic states and Franck-Condon factors of some transitions were evaluated. The spin-orbit coupling effect on the spectroscopic parameters of the X 2 Π and A 2 Π states was discussed. The spectroscopic parameters and vibrational properties reported in this paper can be expected to be reliably predicted ones. [ABSTRACT FROM AUTHOR]

We present CASSCF/XMCQDPT2 level of theory calculations of the ground and sixteen low-lying excited electronic states of the CsYb molecule taking into account the spin-orbit coupling. Spectroscopic constants (electronic term energies, equilibrium internuclear distances, dissociation energies, harmonic vibrational frequencies), transition dipole moments, Franck–Condon factors and vibrational energies of the CsYb molecule have been obtained. The energies of the ground and first exited states at the asymptotic limits definitely satisfy the experimental data for cesium and ytterbium atoms. All the data obtained allow to predict and realize two-photon schemes for producing ultracold CsYb molecules and carry out spectral experiments with them. [ABSTRACT FROM AUTHOR]

The potential energy curves of the ground and twelve low-lying excited electronic states of the RbYb molecule have been calculated using the multi-reference perturbation theory method at the CASSCF/XMCQDPT2 level of theory including the spin-orbit coupling. The electronic term energies, equilibrium internuclear distances, dissociation energies, transition dipole moments, the sequences of vibrational energies, the harmonic vibrational frequencies, and the Franck–Condon factors have been predicted. The potential energy curves at the asymptotic limits are in a good agreement with the experimental data for rubidium and ytterbium atoms. The obtained data would be useful for spectral experiments with RbYb molecules. [ABSTRACT FROM AUTHOR]

We consider a generalization of the Duffin–Kemmer–Petiau oscillator (DKPO) for spin-1 bosons, built by implementing an extra spin–orbit coupling (SOC) into the standard DKPO equation. This model meets the requirements of Lorentz covariance as well as the existence of a conserved four-current, and is found to be exactly solvable for both natural and unnatural parity states and for an arbitrary total angular momentum number. The obtained energy eigenvalues show that the additional SOC brings about radical modifications in the spectroscopy of the DKPO. Notably, the spin–orbit splitting of the energy levels becomes controllably independent from oscillator shells. Moreover, interesting particular cases of the model as well as its non-relativistic limit are discussed. • A generalized spin-one DKP oscillator with an extra spin–orbit coupling is introduced. • The exact solutions of the model, for natural and unnatural parity states, are obtained. • Drastic changes in the spectroscopy of the usual DKP oscillator are noted. [ABSTRACT FROM AUTHOR]

Electronic states and spectroscopic properties of tellurium monoxide ( 130 Te 16 O) have been studied using relativistic configuration interaction methodology that includes effective core potentials of the constituent atoms. Potential energy curves of several spin-excluded (Λ–S) electronic states have been constructed and spectroscopic constants of low-lying bound Λ–S states within 5.7 eV of term-energy are reported in the first stage of calculations. In the next stage, the spin–orbit interaction has been incorporated into the molecular Hamiltonian and its effects on the potential energy curves and spectroscopic properties of the species have been investigated in detail. After inclusion of spin–orbit coupling, the X 1 3 Σ 0 + - is identified as the spin–orbit ( Ω ) ground state of the species. Reasonable amount of spin–orbit splitting are found between the spin–orbit components of the ground and excited states. Transition moments of several important dipole-allowed and spin-forbidden transitions are calculated and radiative lifetimes of the excited states are computed. Electric dipole moments ( μ z ) for some low-lying bound Λ–S states as well as several low-lying bound spin–orbit states are also calculated in the present study. [ABSTRACT FROM AUTHOR]

Six low-lying states ( X 2 Σ g + , A 2 Π u , B 2 Σ u + , 4 Σ g + , 4 Π u and 4 Σ u + ) of C 2 − anion are studied by highly correlated ab initio calculations. The potential energy curves (PECs) are computed in the internuclear separation from 0.8 to 5.0 Å using the complete active space self-consistent field method, and then performing the internally contracted multireference configuration interaction with Davidson correction. Core–valence correlation and scalar relativistic effect are considered through employing the aug-cc-pcV5Z-dk basis set. The spin–orbit coupling of the A 2 Π u state is also calculated using Breit–Pauli Hamiltonian. Based on the PECs derived from the high-level ab initio calculations, the spectroscopic parameters are obtained by fitting the ro-vibrational levels that are acquired by solving the ro-vibrational Schrödinger equation. These spectroscopic parameters, especially for low-lying doublet states, are in good agreement with the previously calculated and experimental results. Finally, the electronic transition dipole moment matrix elements, Franck–Condon factors, radiative lifetimes and oscillator strengths of A 2 Π u – X 2 Σ g + and B 2 Σ u + - X 2 Σ g + are calculated and discussed as well. [ABSTRACT FROM AUTHOR]

The potential energy curves (PECs) of 9 Λ-S states (X 2 Σ + , 1 4 Σ + , 1 6 Σ + , A 2 Π, 1 4 Π, 1 6 Π, 1 4 Δ, 1 4 Σ − , 2 4 Π) and corresponding 28 Ω states of PN + cation are calculated by the complete active space self-consistent field (CASSCF), which is followed by the internally contracted multireference configuration interaction (icMRCI) with Davidson modification. The calculation is taken into account these effects of spin–orbit coupling, core–valence correlation and scalar relativistic correction. These are found that the 2 4 Π, 1 6 Π and 1 4 Σ − states possess double wells and two avoided crossings occur between the 1 6 Π and 2 6 Π states, the 2 4 Π and 3 4 Π states. Based on the PECs, the spectroscopic parameters are evaluated. And the transitions (transition dipole moments, Franck–Condon Factors and radiative lifetimes) from 1 6 Π −1/2 and 2 4 Π −1/2 (the first well of the two states) to the ground state X 2 Σ + 1/2 are obtained in this paper. These effects of spin–orbit coupling, core–valence correlation and scalar relativistic correction on the spectroscopic calculations are analyzed. [ABSTRACT FROM AUTHOR]

The investigations presented in this paper have been focused on the assessment of theoretical methods for estimating the ZFS parameters in mononuclear Mn(III) complexes with already established experimental magnetochemical values. We have calculated the D-tensor and the g-tensor values of the test set molecules. Large negative ZFS values confirm the exhibition of Jahn–Teller distortion in Mn(III) ions. Further, we have analyzed the various contributions to D-tensor with the aim of understanding the physical origin of the magnetic anisotropy. Concerning the SOC approaches (spin–orbit contribution) CP (Coupled-Perturbed) and PK (Pederson–Khanna) methods, the CP method proves to be superior to the PK approach. Moreover, estimation of the SOC part of the ZFS parameter is found to be decomposed into spin–spin and spin-flip excitations. In addition to that, the spin–spin (SS) part is found to have significant contribution towards the total D-tensor. [ABSTRACT FROM AUTHOR]

We study the coherent manipulation of quantum spin dynamics via simple analytic solutions for a spin–orbit (SO) coupled ultracold atom held in a driven double well. In the high-frequency regime, we analytically obtain the quasienergies, the Floquet states, and the non-Floquet state of this system. When the system parameters are properly selected, the non-Floquet state reduces to special quantum states of simple forms which can provide a more intuitive understanding of some interesting quantum spin dynamical phenomena, such as the intrawell spin–flipping, the interwell spin-conserving tunneling, and the interwell spin–flipping tunneling. Specially, for the interwell spin–flipping tunneling, we surprisingly find that the selective coherent destruction of tunneling (SCDT) can occur at the anti-crossing (non-collapse) points of quasienergy spectrum, which breaks the conventional understanding that the SCDT is associated with the crossing of quasienergy levels. Further, we reveal the interwell spin–flipping tunneling strongly depends on the initial spin direction and the initial position of the SO-coupled atom. These novel results can be readily tested by the current experimental setups and may be useful for the design of spintronic devices. • Some interesting quantum spin dynamical phenomena are transparently revealed via special quantum states of simple forms. • The selective coherent destruction of tunneling can occur at the anti-crossing points of quasienergy levels. • The interwell spin–flipping tunneling strongly depends on the initial spin direction and position of the spin–orbit coupled particle. [ABSTRACT FROM AUTHOR]

Ab initio potential energy curves and transition dipole moments have been calculated for the X 1 Σ + ground state and the A 1 Σ + , B 1 Π, a 3 Σ + and b 3 Π excited states of the NeH + ion. Calculations were carried out at the MRCI level of theory with large active space and basis sets, including the scalar-relativistic and spin–orbit corrections. All excited states have bound potential energy curves with a few bound vibrational levels. Einstein A coefficients and average lifetimes for the excited state vibrational levels were calculated from the transition dipole moments. It was found that although the spin–orbit splitting is small for the Ne + ion, some spin-forbidden transitions gain significant intensity from the mixing of singlet and triplet states. [ABSTRACT FROM AUTHOR]

The low-lying electronic states of the CaO 2+ dication are investigated using high level ab initio calculations. The electronic states converging to the first and third dissociation limits are found to be thermochemically stable, with dissociation energies ranging from 0.17 eV to 0.83 eV. The electronic ground state is of 3 Σ - nature and the adiabatic double ionization energy of CaO is computed at 21.16 eV. The main spectroscopic constants of the five low-lying bound electronic states of CaO 2+ are reported. The spin–orbit coupling terms related to the X 3 Σ - and A 3 Π states are computed and used to calculate the vibronic levels of these states. [ABSTRACT FROM AUTHOR]

[Display omitted] • Acetylene cyclotrimerization catalyzed by V+ and Fe+ is studied. • Spin-inversion points are explored with the reaction path search method. • Spin-coupled effective Hamiltonian approach is employed. • Spin-orbit couplings are calculated to understand spin-changing efficiency. Recent experimental and theoretical studies have focused on the cyclotrimerization reaction of acetylene to form benzene catalyzed by a single atom; however, the mechanism of this process remains unclear. In this work, we theoretically studied the atomic-level mechanisms of the acetylene cyclotrimerization reactions catalyzed by V+ and Fe+ using the automated reaction path search calculation, which can consider spin state change. In both cases, the spin state change could occur during the course of the reaction. We also discuss the efficiency of the spin state transition by calculating spin-orbit coupling constants. [ABSTRACT FROM AUTHOR]

Highlights: [•] The electronic states of BrF and BrF+ were calculated with spin–orbit CI method. [•] Spectroscopic constants for bound states of BrF and BrF+ were obtained. [•] The adiabatic and vertical ionization energies of BrF were computed. [Copyright &y& Elsevier]

• The topological and optical properties of 2D kagome lattice are studied. • With the varying SOC strength, two non-trivial topological states will emerge. • The topological phase transition can be achieved with a weak SOC under a strain. • The optical spin Hall conductivity can reveal different topological phases. • An external mechanical strain modulated spin-switch device is presented. The spin–orbit coupling (SOC) effect is the dominant origin of the topological properties in a topological insulator which can be induced and enhanced through various methods. Here we theoretically study the effects of varying SOC on the topological properties of two-dimensional kagome lattice based on the tight-binding approximation. We find that the system can undergo a transition between two non-trivial topological states by tuning the SOC strength. In addition, the topological phase transition can be achieved with a weaker SOC under a uniform tensile strain, which suggests that strain engineering can be used to regulate topological states. Besides, the characteristics of optical spin Hall conductivity are also studied, which supplies an experimental determination to reveal the different topological states. Furthermore, we propose an external mechanical strain modulated spin-switch device, which can generate opposite spin currents under stretch and compressed strain. Our results indicate that with the combination of SOC and strain, kagome lattice materials have potential applications on tunable spintronics and optoelectronic devices. [ABSTRACT FROM AUTHOR]

We consider a spin-1 ferromagnetic Bose–Einstein condensate with Rashba spin–orbit coupling (SOC) and dipole–dipole interaction (DDI) in a double-well potential. For the nonrotating case, the ground state of the system is obtained by using the imaginary time propagation method, and a ground-state phase diagram is given with respect to the SOC strength and the DDI strength. It is shown that the nonrotating system sustains rich exotic ground-state phases including the ox-horn phase with hidden vortices and antivortices, density droplet phase with vortex–antivortex pairs, modulated stripe phase with vortex–antivortex chains, checkerboard phase with visible vortex–antivortex chains and hidden vortex–antivortex pairs, and the triangular vortex–antivortex lattice phase. For the rotating case, the dynamics of the system is investigated by using a phenomenological dissipation model. The effects of SOC, DDI and rotation on the unique dynamic behaviors of the rotating system and the final steady-state structures are revealed and analyzed. In particular, the rotating system supports fascinating novel spin textures and skyrmion excitations, and experiences a series of topological structure transitions such as the transitions from an interlaced skyrmion–antiskyrmion lattice pair to a skyrmion–meron lattice pair and then to a meron lattice pair. • A phenomenological dynamic model of spin-1 BECs with SOC and DDI is established. • The system in the nonrotating case sustains exotic ground-state phases. • The rotating system shows unique dynamic behaviors. • The system supports novel spin textures, skyrmion excitations and topological structure transitions. [ABSTRACT FROM AUTHOR]

Abstract: The potential energy curves (PECs) of 10Ω states generated from the five Λ–S valence states of SeS molecule are investigated in detail using an ab initio quantum chemical method for the first time. All the PEC calculations are made by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction (MRCI) approach with the Davidson modification (MRCI+Q). The spin–orbit coupling effect is included in the present study by the Breit–Pauli Hamiltonian with the aug-cc-pV5Z basis set. Convergent behavior is discussed and excellent convergence is observed with respect to the basis set and level of theory. To improve the quality of PECs, core-valence correlation and scalar relativistic corrections are included. Core-valence correlation corrections are taken into account with a cc-pCVTZ basis set. Scalar relativistic corrections are calculated by the third-order Douglas–Kroll Hamiltonian approximation at the level of a cc-pVQZ basis set. The PECs of all the Λ–S and Ω states are extrapolated to the complete basis set limit by the total-energy extrapolation scheme so that the residual errors behind the basis sets can be minimized. With the PECs including all the corrections used here, the spectroscopic parameters of five Λ–S and 10Ω states are calculated, which agree well with the measurements. The spectroscopic parameters of five Ω states (13Δ3, 13Δ2, 13Δ1, and ) reported here for the first time can be expected to be reliable predicted ones. [Copyright &y& Elsevier]

Abstract: The potential energy curves (PECs) of the X2Σ+, A2Π, B2Σ+, a 4Σ+, 14Π, 14Δ, 14Σ− and 22Π electronic states of the SiO+ cation are calculated using an ab initio quantum chemical method. The PEC calculations have been made for internuclear separations from 0.06 to 1.24nm using the complete active space self-consistent field method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in combination with a correlation-consistent aug-cc-pV6Z basis set. To improve the quality of the PECs, core–valence correlation and relativistic corrections are included. The relativistic correction calculations are performed using the third-order Douglas–Kroll Hamiltonian approximation. The core–valence correlation corrections are included using a cc-pCVQZ basis set. The relativistic corrections are calculated at the level of the cc-pVQZ basis set. In order to obtain more reliable results, the PECs obtained by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification (MRCI+Q). The spectroscopic parameters are determined by fitting the vibrational levels, which are calculated by solving the ro-vibrational Schrödinger equation with these PECs. The spectroscopic results have been compared in detail with those reported in the literature. Excellent agreement has been found between the present results and the experimental ones. Using the Breit–Pauli operator, the spin–orbit coupling effect is included in the calculations of the Π and Δ electronic states. Four Ω components of the 14Δ, three Ω components of the 14Π and two Ω components of the A2Π and 22Π electronic states have been studied. The complete vibrational states are determined for each electronic state. The vibrational level, inertial rotation and centrifugal distortion constants are calculated for each vibrational state of each electronic state. And those of the first 20 vibrational states of the X2Σ+, A2Π and 22Π electronic states are reported for the non-rotating SiO+ cation. Comparison with the experimental data demonstrates that the present results are accurate. [Copyright &y& Elsevier]

Abstract: The two-state reaction mechanism of PtO+ with N2O and CO on the quartet and doublet potential energy surfaces has been investigated at the B3LYP level. The computation results reveal that the reaction is an O-atom abstraction mechanism. Crossing points (CPs) between the potential energy surfaces (PESs) are located, and possible spin inversion processes are discussed by means of spin–orbit coupling (SOC) calculations. The probability of hopping in the vicinity of the crossing has been calculated by the Landau–Zener-type model. The probability value shows the intersystem crossing occurs efficiently, which makes the reaction access to a lower energy pathway and accelerate the reaction rate. [Copyright &y& Elsevier]

Abstract: We propose the notion of counting the number of activated spins to identify the weak localization properties of graphene under effects of inter-valley scattering, intrinsic and Rashba spin-orbit interactions (SOI). It is predicted that perpendicular electric field due to gate voltage of the substrate drives the system to anti-localization by enhancing the Rashba SOI. [Copyright &y& Elsevier]

In this paper, we give the normal and abnormal Bloch states at the Brillouin zone edge to a spin–orbit (SO) coupled Bose–Einstein condensate (BEC) with a high-frequency driving and confined in a periodic lattice. The generation of the spatiotemporal Bloch states and the associated the population transfer and the superflow are studied. We find that Rabi coupling strength can enhance or reduce the population transfer between two BEC components for the obtained Bloch states. In addition, we can realize the transition between superfluid state and critical balance state by adjusting system parameters, which could be helpful to the quantum transport of the SO coupled cold-atom system. • We obtain the normal and abnormal Bloch states at the Brillouin zone edge. • The nontrivial effect of Rabi coupling strength on the tunneling is illustrated. • The dynamical transition between superfluid and critical balance state is analyzed. [ABSTRACT FROM AUTHOR]

• Spin polarization is investigated theoretically in a magnetic microstructure. • Spin polarization stems mainly from SOC. • Degree of spin polarization can be controlled by SOC strength. • A manipulable electron-spin filter is achieved for spintronics device applications. We theoretically investigate spin polarization for electrons in magnetically and electrically confined semiconductor microstructure, which is constructed by patterning a ferromagnetic stripe and a Schottky-metal stripe on top and bottom of GaAs/Al x Ga 1-x As heterostructure, respectively. Both Zeeman interaction and spin–orbit coupling are taken into account; however, electron-spin polarization comes mainly from the latter due to a small effective g-factor for GaAs. Besides, both magnitude and sign of spin polarization can be manipulated by changing interfacial confining electric field or strain engineering, resulting in a tunable electron-spin filter for spintronics device applications. [ABSTRACT FROM AUTHOR]

Many nuclear models have been put forward since 1932. Among them the collective model proposed by Aage Niels Bohr and Ben Roy Mottelson and the nuclear shell model proposed by Maria Goeppert Mayer and Johannes Hans D Jensen are the two most successful models. A number of experimental facts like the existence of magic numbers compiled by Maria Mayer led to the discovery of the nuclear shell model. The addition of a nuclear spin-orbit coupling force to the mean field of the nucleons successfully predicted the nuclear magic numbers and many other properties of nuclei. [ABSTRACT FROM AUTHOR]

In this work we study the model of flux lattice, specifically a two-leg Bose–Hubbard ladder lattice subject to effective magnetic flux, which can be implemented using spin–orbit coupled cold atoms trapped in an optical lattice. This model has attracted much recent research interest due to that it provides a platform to study the interplay between artificial gauge fields and interactions. We consider that collective dipole oscillations are activated in this model via quenching an external harmonic trapping potential and show that this system can exhibit unique dynamical behaviors in terms that oscillation amplitude and period critically dependent on the spin–orbit coupling. A dynamical slowing down in collective dipole oscillations will take place near the transition point between the Meissner superfuild and vortex superfluid phases, which agrees quantitatively with a variational analysis. We show that such a quantum phase transition can also be probed via the damping of the collective dipole oscillation. When the quenching displacement is large, the collective center-of-mass motion behaves as damped oscillation and the damping reaches its maximum near the phase transition point. The specific dynamical phenomena are explained with eigenspectra and level populations after the quenching. In the presence of interactions, the time-dependent density–matrix renormalization group (tDMRG) method is hired to study the collective dynamics. The case with weak interactions is similar to that without interactions, except that interactions tend to enhance damping. In addition to that, Bragg reflection can be observed when the quenching displacement exceeds a critical value. The case with strong interactions is also studied, in which case the phase transition points will be dramatically changed and the system can even move into the Mott insulator phase, which will greatly affect the corresponding collective dynamics. The phenomena predicted in this work can be readily observed in current available experiments on atom flux lattices. • The two-leg ladders subject to magnetic flux with a trap show diverse dynamics. • The tDMRG method is employed to research the non-equilibrium dynamics. • Due to the existence of SOC, dipole oscillations behave odd in short time evolution. [ABSTRACT FROM AUTHOR]

We investigate the dynamics of kicked pseudo-spin-1/2 Bose–Einstein condensates (BECs) with spin–orbit coupling (SOC) in a tightly confined toroidal trap. The system exhibits different dynamical behaviors depending on the competition among SOC, kick strength, kick period and interatomic interaction. For weak kick strength, with the increase of SOC the density profiles of two components evolve from overlapped symmetric distributions into staggered antisymmetric distributions, and the evolution of energy experiences a transition from quasiperiodic motion to modulated quantum beating. For large kick strength, when the SOC strength increases, the overlapped symmetric density distributions become staggered irregular patterns, and the energy evolution undergoes a transition from quasiperiodic motion to dynamical localization. Furthermore, in the case of weak SOC, the increase of kick period leads to a transition of the system from quantum beating to Rabi oscillation, while for the case of strong SOC the system demonstrates complex quasiperiodic motion. • The dynamics of kicked spin-1/2 interacting BECs with SOC is investigated. • The system sustains rich dynamical behaviors depending on different parameters. • For small kick strength, quantum beating can be modulated by increasing SOC strength. • Dynamical localization can be generated by strong SOC and large kick strength. • The system evolves from quantum beating to Rabi oscillation as kick period increases. [ABSTRACT FROM AUTHOR]

We study the ground-state phases of spin–orbit coupled spin-2 Bose–Einstein condensates in a two-dimensional concentrically coupled annular trap with the attractive and repulsive spin-exchange interactions, respectively. For the system with the attractive spin-exchange interaction, the ground-state phase densities in the inner ring show the bright solitons along the azimuthal direction with the weak spin–orbit coupling strength and the vortex line along the radial direction with the strong spin–orbit coupling strength. For the system with the repulsive spin-exchange interaction, the necklace-like state is shown. The number of petals of the necklace-like state continuous growth as the spin–orbit coupling strength enhanced. The momentum distributions of the ground-state phases are also studied. [ABSTRACT FROM AUTHOR]

The thermoelectric performance of a semiconductor is intrinsically limited by the coupling of the transport factors, originating in the mechanism of band gap opening. Here we report the anomalous semiconductor AgSbSe 2 -alloyed PbSe, in which the spin-orbit coupling (SOC) induced band gap allows the decoupling of electrical conductivity and Seebeck coefficient. In such a SOC semiconductor, the decrease of lattice constant increases the band gap from 0.23 eV up to 0.5 eV, seemingly in contrast to the previously measured negative pressure coefficient of band gap. Very different thermoelectric behaviors from the pristine PbSe were observed in PbSe–AgSbSe 2 , and finally a high peak ZT of 1.65 at 858 K and a remarkable average ZT (300–858 K) of 0.86 were obtained. This study reveals the novel relativistic effects in PbSe–AgSbSe 2 system, and its thermoelectric performance is believed to have a large potential to be further improved. Image 1 • By alloying with AgSbSe 2 , PbSe undergoes a transition from a band semiconductor to a SOC semiconductor. • By tuning the spin-orbit coupling effect, Seebeck coefficient is significantly enlarged. • A high ZT of 1.65 at 858 K and a remarkable average ZT of 0.86 were achieved in PbSe–AgSbSe 2. • The determined small band effective mass for PbSe–AgSbSe 2 promises the further improvement of thermoelectric performance. [ABSTRACT FROM AUTHOR]

• Multi-reference perturbation theory calculations. • Potential energy curves with spin-orbit coupling. • Vibrational energy levels. • Radiative lifetimes. • Franck–Condon factors. The potential energy curves of the ground and eight low-lying excited atomic and ionic terms of the RaCl molecule are calculated for the first time using the multi-reference perturbation theory method at the CASSCF/XMCQDPT2 level of theory including the spin-orbit coupling. The electronic term energies, equilibrium internuclear distances, dissociation energies, transition dipole moments, sequences of vibrational energies, harmonic vibrational frequencies, Franck–Condon factors, and radiative lifetimes are predicted. The data obtained in this study suggests the possibility of the direct laser cooling of the RaCl molecules. [ABSTRACT FROM AUTHOR]

A Theory is presented to construct several types of self-trapping nonlinear modes in the two-dimensional model of binary Bose-Einstein condensate (BEC) with the repulsive dipole-dipole interaction (DDI) and the spatially confined spin-orbit coupling (SOC). The spatially confined SOC can be induced by illuminating spinor BEC with a Gaussian beam. It is found that the two-dimensional SOC of Rashba type within a confined area can help trap the composite matter-wave solitons. Under the combined effects of the repulsive DDI and the SOC, stable solitons of semi-vortex type and mixed-mode type can be found in ground state as well as in excited state. These solitons can still be stable when the topological number is up to 11. The properties and stability of the nonlinear modes is also studied in a moving frame of reference. [ABSTRACT FROM AUTHOR]

• Structure of Bi 2 Te 3 was optimized. • Van der Waals interaction scheme and spin–orbit coupling were used in the calculation. • Occurrence of energy splitting and increased degeneracy due to the spin–orbit coupling on electronic properties of Bi 2 Te 3. • Spin-orbit coupling has reduced thermoelectric performance of Bi 2 Te 3 and provided an understanding to improve it. Thermoelectric materials regain attention due to its capability as a solution of the environmental crisis. Bi 2 Te 3 is one of the most efficient thermoelectric materials known that capable to operate at room temperature. A comprehensive analysis was conducted using density functional theory (DFT) that implemented in CASTEP to perform structural optimization. WIEN2K and BoltzTraP are used to calculate electronic and thermoelectric properties respectively. Local density approximation and spin–orbit coupling (SOC) were chosen within the calculation. SOC has developed multi-valleys band and increased degeneracy on band structure which indicates the increase of electrical and thermal conductivity. The occupancy of electrons also have increased. The SOC has increased the change rate of thermopower, electrical conductivity and thermal conductivity over temperature. However, SOC has decreased thermopower and overall performance of Bi 2 Te 3. Nevertheless, the results are consistent with the other. SOC can be used to manipulate the properties of thermoelectric material for enhancement purpose. [ABSTRACT FROM AUTHOR]

• We examined the role of morphology of intercalation metal layers on Rashba spin–orbit parameter at Dirac Point (DP) of graphene. • Ag and Au metal layers have been considered with different morphologies on SiC substrate. • Results approved that any changes on morphology of metal layers had significant impact on both band splitting and band gap at DP. • Results showed the size of band gap and band splitting were related to the size of hybridization between pz orbitals of graphene and d-orbitals of Au and Ag. • Spin-texture of SiC/metal/Graphene revealed how spin direction of electron pined to x and y spin components. The influence of substrate morphology on the Rashba band splitting at the Dirac point of graphene, has been theoretically investigated. More specifically, the possibility for this splitting to be caused by spin–orbit coupling (with the heavy metal substrate) was of a special interest to study. The model system consisted of a 4H-SiC (0 0 0 1)/graphene interface, with an intercalated metal layer (Ag and Au, respectively). These intercalating metal layers were built with two different types of morphologies; either flat or buckled (with different buckling positions). The results show that depending on the position of the buckled metal atom, the size of the bandgap and band splitting (at the Dirac point of graphene) will either increase (or decrease). Moreover, the enlargement of the buckling size was also shown to affect the electronic properties of graphene (i.e., by increasing the bandgap). The sizes of the bandgaps and band splitting for the different intercalating metals (Ag and Au), were also found to be different. Spin-projected band structures was also implemented in the present study, with the purpose to show the spin-texture of graphene. It was thereby shown that the spins pined to the x and y spin components for most of the cases. [ABSTRACT FROM AUTHOR]

Organic-inorganic hybrid perovskites have potential applications in flexible electronics based on solution-processing polycrystalline thin-films. This article reports an emerging phenomenon: mechanically tunable spin-orbit coupling (SOC) in flexible perovskite solar cells under elastic bending. Polarization-dependent photocurrent studies show that mechanical bending increases the orbit-orbit interaction, shown as an enhanced SOC, and consequently boosting the intersystem crossing to convert optically generated bright states (which are allowed to recombine) into dark states (which are forbidden to recombine) in flexible perovskite solar cells [PET/ITO/PEDOT:PSS/MAPbI 3-x Cl x /PCBM/PEI/Ag]. Simultaneously, the photocurrent is increased from 15.39 mA/cm2 to 22.0 mA/cm2 by 43% upon such elastic bending with the curvature radius of 4.2 mm. It is further found that introducing mechanical stress leads to both grain boundary interaction and grain deformation shown as the decreased defects at grain boundaries through thermal admittance spectroscopy and the elastic strain verified by X-ray diffraction measurement. The capacitance-frequency characteristics indicate that applying this mechanical stress causes an increase on the bulk polarization by introducing grain boundary interaction and grain deformation. This provides necessary condition to realize mechanically tunable SOC effects in perovskites via electric-magnetic coupling. Essentially, mechanically tunable SOC effects present new mechanisms to control the optoelectronic properties in flexible perovskite electronic devices. Image 1 • Mechanically tunable spin-orbit coupling effects are found in organic-inorganic hybrid perovskites. • Applying mechanical stress can decrease density of trap states at grain boundaries. • Introducing grain deformation leads to an increase on bulk polarization. [ABSTRACT FROM AUTHOR]