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

We study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy…

We present first-principles calculations of the electronic band structure and spin-orbit effects in graphene functionalized with methyl molecules in dense and dilute limits. The dense limit is represented by a 2$\times$2 graphene supercell…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

Functional oxides and hybrid structures with interfacial spin orbit coupling and the Rashba-Edelsterin effect (REE) are promising materials systems for thermal tolerance spintronic device applications. Here, we demonstrate efficient…

Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and…

Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…

Charge and spin density distributions are studied within a nano-ring structure endowed with Rashba and Dresselhaus spin orbit coupling (SOI). For a small number of interacting electrons, in the presence of an external magnetic field, the…

Magneto-oscillations in two-dimensional systems with spin-orbit interaction are typically characterized by fast Shubnikov-de~Haas (SdH) oscillations and slower spin-orbit-related beatings. The characterization of the full SdH oscillatory…

In this work we apply the density matrices approach to orbital ordering (OO) in order to study the OO of the spinel vanadates AV$_{2}$O$_{4}$ (A $\equiv$ Zn, Cd and Mg), which is normally believed to be responsible for the structural…

We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…

We discuss a general scheme for creating atomic spin-orbit coupling (SOC) such as the Rashba or Dresselhaus types using magnetic-field-gradient pulses. In contrast to conventional schemes based on adiabatic center-of-mass motion with atomic…

Orbital reconstruction at interfaces between YBa2Cu3O6 and SrO-terminated SrTiO3 is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). The change of population of interfacial Cu 3d orbitals…

Weak anti-localization offers an experimental tool to address spin--orbit coupling of two-dimensional oxide surfaces and interfaces via magneto-transport. To overcome the shortcomings of the formulation for single-band spin-1/2 electrons,…

An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…

The semiclassical path integral method has been applied for studying spin relaxation in a narrow 2D strip with the Rashba spin-orbit interaction. Our numerical calculations show a good agreement with the experimental data, although some…

We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-principles methods play an essential role in molecular and material…

The interaction of classical and quantized electromagnetic fields with an ensemble of atoms in an optical cavity is considered. Four fields drive a double-lambda level scheme in the atoms, consisting of a pair of lambda systems sharing the…