Excited-states and spectroscopic properties of superoxide anion: a theoretical study including spin–orbit coupling

ABSTRACT

The potential energy curves (PECs) of 24 Λ–S electronic states of superoxide anion (O₂^?), which correlated with the first dissociation channel, were calculated using a high-accuracy internally contracted multireference configuration interaction (icMRCI) methodology with the Davidson correction in conjunction with the correlation-consistent basis sets. The core electron correlation and scalar relativistic corrections as well as basis set extrapolation were included. The spin–orbit coupling was also taken into account by using the state interaction approach with the Breit–Pauli Hamiltonian. The PECs of 54 Ω states generated from the 24 Λ–S states were constructed and described in detail. The spectroscopic constants of the seventeen Λ–S and 37 Ω bound states were evaluated and the vibrational properties of some weakly bound states were predicted. Comparing with the available experimental and theoretical data shows that the computational strategy employed is suitable and highly accurate for this system.     

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 10 Λ–S states and 18 ? states are calculated. The dipole moments of 10 Λ–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~2Σ+, c4Σ-and F~2Σ-are discussed. The Franck–Condon factors of A~2Σ~+–X~2Π, F~2Σ~-–X~2Π and E~2Σ~+–X~2Π transitions are determined, and the radiative lifetimes of A~2Σ+and F~2Σ-states are evaluated, which are in good agreement with previous experimental results.     

Theory of spin polarization in mesoscopic spin–orbit coupling systems

We establish a general formalism of the bulk spin polarization (BSP) and the current-based spin polarization (CSP) for mesoscopic ferromagnetic and spin–orbit interaction (SOI) semiconducting systems. Based on this formalism, we reveal the basic properties of BSP and CSP and their relationships. The BSP describes the intrinsic spin polarized properties of devices. The CSP depends on both intrinsic parameters of device and the incident current. For the non-spin-polarized incident current with the in-phase spin-phase coherence, CSP equals to BSP. We give analytically the BSP and CSP of several typical nanodevice models, ferromagnetic nanowire, Rashba nanowire and rings. These results provide basic physical behaviors of BSP and CSP and their relationships.     

Influence of the spin–orbit interaction in the impurity-band states of n-doped semiconductors

We study numerically the effects of an extrinsic spin–orbit interaction on the model of electrons in n-doped semiconductors of Matsubara and Toyozawa (MT). We focus on the analysis of the density of states (DOS) and the inverse participation ratio (IPR) of the spin–orbit perturbed states in the MT set of energy eigenstates in order to characterize the eigenstates with respect to their extended or localized nature. The finite sizes that we are able to consider necessitate an enhancement of the spin–orbit coupling strength in order to obtain a meaningful perturbation. The IPR and DOS are then studied as a function of the enhancement parameter.     

Effects of the spin–orbit coupling on magnetic and superconducting properties in iron-based superconductors

We analyze the magnetic properties through two-orbital Hubbard model with the spin–orbit coupling (SOC) interaction in the iron-based superconductors. With the help of the Ising approximation for the Hund’s coupling between the itinerant electrons and the localized spins, we give a self-consistent account of the various magnetic orders observed in pnictides and the pairing symmetry. We also calculate the local density of states (LDOS) of the vortex state when a magnetic field is applied. The LDOS without SOC shows no resonant peak at the vortex core center in the superconducting state, while it shows an obvious resonant peak when SOC is applied.     

Conductance dips and spin precession in a nonuniform waveguide with spin–orbit coupling

An infinite waveguide with a nonuniformity, a segment of finite length with spin–orbit coupling, is considered in the case when the Rashba and Dresselhaus parameters are identical. Analytical expressions have been derived in the single-mode approximation for the conductance of the system for an arbitrary initial spin state. Based on numerical calculations with several size quantization modes, we have detected and described the conductance dips arising when the waves are localized in the nonuniformity due to the formation of an effective potential well in it. We show that allowance for the evanescent modes under carrier spin precession in an effective magnetic field does not lead to a change in the direction of the average spin vector at the output of the system.     

Anisotropic quantum transport in monolayer graphene in the presence of Rashba spin–orbit coupling

We have studied spin-dependent electron tunneling through the Rashba barrier in a monolayer graphene lattices. The transfer matrix method, have been employed to obtain the spin dependent transport properties of the chiral particles. It is shown that graphene sheets in the presence of Rashba spin–orbit barrier will act as an electron spin-inverter.     

Characteristics of persistent spin current components in a quasi-periodic Fibonacci ring with spin–orbit interactions: Prediction of spin–orbit coupling and on-site energy

In the present work we investigate the behavior of all three components of persistent spin current in a quasi-periodic Fibonacci ring subjected to Rashba and Dresselhaus spin–orbit interactions. Analogous to persistent charge current in a conducting ring where electrons gain a Berry phase in presence of magnetic flux, spin Berry phase is associated during the motion of electrons in presence of a spin–orbit field which is responsible for the generation of spin current. The interplay between two spin–orbit fields along with quasi-periodic Fibonacci sequence on persistent spin current is described elaborately, and from our analysis, we can estimate the strength of any one of two spin–orbit couplings together with on-site energy, provided the other is known.     

Zeeman coupling in low-carrier antiferromagnetic conductors with strong spin–orbit interaction

I show that, in commensurate Néel antiferromagnetic conductors with inversion symmetry, the substantial momentum dependence of the Zeeman term survives strong spin–orbit coupling and substantial magnetic anisotropy. I illustrate this by a simple example.     

Polaron and molecular states of a spin–orbit coupled impurity in a spinless Fermi sea

We investigate the polaron and molecular states of a fermionic atom with one-dimensional spin–orbit coupling(SOC)coupled to a three-dimensional spinless Fermi sea. Because of the interplay among the SOC, Raman coupling and spinselected interatomic interactions, the polaron state induced by the spin–orbit coupled impurity exhibits quite unique features. We find that the energy dispersion of the polaron generally has a double-minimum structure, which results in a finite center-of-mass(c.m.) momentum in the ground state, different from the zero-momentum polarons where SOC are introduced into the majority atoms. By further tuning the parameters such as the atomic interaction strength, a discontinuous transition between the polarons with different c.m. momenta may occur, signaled by the singular behavior of the quasiparticle residue and effective mass of the polaron. Meanwhile, the molecular state as well as the polaron-to-molecule transition is also strongly affected by the Raman coupling and the effective Zeeman field, which are introduced by the lasers generating SOC on the impurity atom. We also discuss the effects of a more general spin-dependent interaction and mass ratio. These results would be beneficial for the study of impurity physics brought by SOC.     

Accurate spectroscopic calculations of the 12 Λ-S states and 27 Ω states of NF+ cation including the spin–orbit coupling effect

This paper studies the potential energy curves (PECs) of 27 Ω states generated from the 12 Λ-S states (X²Π, 1²Σ⁺, 1²Σ^?, 2²Σ^?, A²Π, 1²Δ, 1⁴Σ⁺, 1⁴Σ^?, 2⁴Σ^?, 1⁴Π, 2⁴Π and 1⁴Δ), which are attributed to the first dissociation channel of NF⁺ cation. Of these 12 states, only 2²Σ^? and 2⁴Π are the repulsive ones, which are very different from those reported by G.-S. Kim and D. M. Hirst, Mol. Phys. 86, 1183–1193 (1995) G.-S. Kim and D.M. Hirst, Mol. Phys. 86, 1183–1193 (1995).[Taylor &; Francis Online], [Web of Science ®] , [Google Scholar]. In addition, the 1²Δ and 1⁴Σ^? states are found to possess the double well. 1⁴Σ⁺, 1⁴Σ^? and 1⁴Δ are found to be the inverted states with the spin–orbit coupling effect taken into account, and 1²Σ⁺, 1²Σ^?, 1²Δ, 1⁴Σ⁺, 2⁴Σ^? and 1⁴Δ are found to be the weakly bound states. The PECs are calculated by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with Davidson correction. The convergent behaviour of the present calculations is discussed with respect to the basis set and level of theory. All the PECs are extrapolated to the complete basis set limit. Core–valence correlation and scalar relativistic corrections are included at the same time. The spin–orbit coupling effect is accounted for by the state interaction method with the Breit–Pauli Hamiltonian. The spectroscopic parameters are evaluated and compared with available measurements and other theoretical results. The effect of spin–orbit coupling on the spectroscopic parameters is discussed. The Franck–Condon factors and radiative lifetimes of the transitions from the 1⁴Π_3/2, 1⁴Σ^?_3/2, 1²Δ_3/2 and A²Π_1/2 states to the X²Π_1/2 state are calculated for several low vibrational levels and some necessary discussion is done. It shows that the spectroscopic results reported in this paper can be expected to be reliably predicted ones.     

Possible polaron formation of zigzag graphene nano-ribbon in the presence of Rashba spin–orbit coupling

In this article we study the role of Rashba spin–orbit coupling and electron–phonon interaction on the electronic structure of zigzag graphene nanoribbon with different width. The total Hamiltonian of nanoribbon is written in the tight binding form and the electron–electron interaction is modeled in the Hubbard term. We used a unitary transformation to reach an effective Hamiltonian for nano ribbon in the presence of electron–phonon interaction. Our results show that small Rashba spin orbit coupling annihilates the anti-ferromagnetic phase in the zigzag edges of ribbon and the electron–phonon interaction yields small polaron formation in graphene nano ribbon. Furthermore, Rashba type spin–orbit coupling increases (decreases) the polaron formation energy for up (down) spin state.     

Thermoelectric properties of magnetic configurations of graphene-like nanoribbons in the presence of Rashba and spin–orbit interactions

In this paper we investigate the influence of spin–orbit interaction and two types of Rashba interaction (intrinsic and extrinsic) on magnetic and thermoelectric properties of graphene-like zigzag nanoribbons based on the honeycomb lattice. We utilize the Kane-Mele model with additional Rashba interaction terms. Magnetic structure is described by the electron-electron Coulomb repulsion reduced to the on-site interaction (Hubbard term) in the mean field approximation. We consider four types of magnetic configurations: ferromagnetic and antiferromagnetic with in-plane and out-of plane direction of magnetization. Firstly, we analyze the influence of extrinsic Rashba coupling on systems with negligible spin–orbit interaction, e.g. graphene of an appropriate substrate. Secondly, we discuss the interplay between spin–orbit and intrinsic Rashba interactions. This part is relevant to materials with significant spin–orbit coupling such as silicene and stanene.     

Tunable ground-state solitons in spin–orbit coupling Bose–Einstein condensates in the presence of optical lattices

Properties of the ground-state solitons, which exist in the spin–orbit coupling(SOC) Bose–Einstein condensates(BEC) in the presence of optical lattices, are presented. Results show that several system parameters, such as SOC strength,lattice depth, and lattice frequency, have important influences on properties of ground state solitons in SOC BEC. By controlling these parameters, structure and spin polarization of the ground-state solitons can be effectively tuned, so manipulation of atoms may be realized.     

Angular dependence of shot noise in the presence of Rashba spin–orbit coupling in semiconductor spintronics junctions

We investigate spin-dependent current and shot noise, taking into account the Rashba spin–orbit coupling (RSOC) effect in double diluted magnetic semiconductor (DMS) barrier resonant tunneling diodes. The calculation is based on an effective mass approach. The magnetization of DMS is calculated by the mean-field approximation in low magnetic field. The spin-splitting of DMS depends on the sp–d exchange interaction. We also examine the dependence of transport properties of CdTe/CdMnTe heterostructures on applied voltage and relative angle between the magnetization of two DMS layers. It is found that the RSOC has great different influence on the transport properties of tunneling electrons with spin-up and spin-down, which have different contributions to the current and the shot noise. Also, we can see that the RSOC enhances the spin polarization of the system, which makes the nanostructure a good candidate for new spin filter devices. Thus, these numerical results may shed light on the next applications of quantum multilayer systems and make them a good choice for future spintronics devices.     

Intrinsic spin–orbit interaction in carbon nanotubes and curved nanoribbons

We present a theoretical study of spin–orbit interaction effects on single wall carbon nanotubes and curved graphene nanoribbons by means of a realistic multiorbital tight-binding model, which takes into account the full symmetry of the honeycomb lattice. Several effects relevant to spin–orbit interaction, namely, the importance of chirality, curvature, and a family-dependent anisotropic conduction and valence band splitting are identified. We show that chiral nanotubes and nanoribbons exhibit spin-split states. Curvature-induced orbital hybridization is crucial to understand the experimentally observed anisotropic spin–orbit splittings in carbon nanotubes. In fact, spin–orbit interaction is important in curved graphene nanoribbons, since the induced spin-splitting on the edge states gives rise to spin-filtered states.     

Adsorption-enhanced spin–orbit coupling of buckled honeycomb silicon

We have studied the electronic structures of quasi-two-dimensional buckled honeycomb silicon (BHS) saturated by atomic hydrogen and fluorine by means of first-principles calculations. The graphene-like hexagonal silicon with chair configurations can be stabilized by atomic hydrogen and fluorine adsorption. Together with a magnetic ground state, large spin–orbit coupling (SOC) of BHS saturated by hydrogen on either side (Semi-H-BHS) indicated by the band splitting of σ bond at Γ point in the Brillouin zone is attributed to the intermixing between the density of states of hydrogen atoms and π bonds of unpassivated Si₂ around the Fermi level. The Zeeman spin splitting is most likely caused by the internal electric field induced by asymmetric charge transfer.     

Sum frequency generation in the spherical quantum dots in the presence of applied electric field and spin–orbit interaction

The sum-frequency generation (SFG) is theoretically studied in a quantum dot (QD) through the framework of the effective-mass approximation and compact density matrix approach. QD is spherical with the parabolic potential confinement, under applied electric field and in the presence of Rashba spin-orbit interaction (SOI). Using the computed energies and eigenkets, the second-order susceptibility of SFG has been also calculated as a function of radius of QD, spin–orbit interaction strength and the applied electric field. The effects of Rashba SOI strength, radius of QD and the applied electric field on the second-order of susceptibility coefficient are considered.