相关论文: On-site approximation for spin-orbit coupling in L…

We obtain the approximate relativistic bound state of a spin-1/2 particle in the field of the Yukawa potential and a Coulomb-like tensor interaction with arbitrary spin-orbit coupling number k under the spin and pseudospin (p-spin)…

Spin-orbit coupling (SOC) is at the heart of many exotic band-structures and can give rise to many-body states with topological order. Here we present a general scheme based on a combination of microwave driving and lattice shaking for the…

Two-level quantum systems with strong spin-orbit coupling allow for all-electrical qubit control and long-distance qubit coupling via microwave and phonon cavities, making them of particular interest for scalable quantum information…

A general approach is derived for constructing an effective spin-orbit Hamiltonian for nonmagnetic materials, which is useful for calculating spin-dependent properties near an arbitrary point in momentum space with pseudospin degeneracy.…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

This paper examines the properties of the self-energy operator in lattice-matched semiconductor heterostructures, focusing on nonanalytic behavior at small values of the crystal momentum, which gives rise to long-range Coulomb potentials. A…

We have investigated the electronic structure of rare-earth tetraborides, $\textrm{RB}_{4}$, using first-principle electronic structure methods (DFT) implemented in Quantum Espresso (QE). In this article we have studied heather-to neglected…

We reconsider a key point in semiconductor physics, the splitting of the valence band states induced by the spin-orbit interaction, through a novel approach which uses neither the group theory formalism, nor the usual…

We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2). The SO-QDNEVPT2 approach enables the computations of…

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…

Transfer-matrix methods are used for a tight-binding description of electron transport in graphene-like geometries, in the presence of spin-orbit couplings. Application of finite-size scaling and phenomenological renormalization techniques…

The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…

An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…

We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…

The on-site Coulomb potential, U, and the covalent state of electronic orbitals play key roles for the Cooper pair symmetry and exotic electromagnetic properties of high-Tc superconducting cuprates. In this paper, we demonstrate a way to…

A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…

We present a new model for the study of spin-orbit coupling in interacting quasi-one-dimensional systems and solve it exactly to find the spectral properties of such systems. We show that the combination of spin-orbit coupling and…

The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for slowly varying electron densities. In…

The interaction between the linear and cubic spin-orbit coupling with magnetic moments and mobile spin-polarized carriers in the LaO/STO system provides new avenues for spin transport applications. We study the interplay between linear and…

We probe the local quasiparticles density-of-states in micron-sized SmFeAsO$_{1-x}$F$_{x}$ single-crystals by means of Scanning Tunnelling Spectroscopy. Spectral features resemble those of cuprates, particularly a dip-hump-like structure…