相关论文: First-principles approach to Non-Collinear Magneti…
Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…
In this paper the first principle noncollinear transport calculation for Cu/Co(111) including interfacial spin-flipping was performed. We modeled spin-flipping at the interface by assuming a noncollinear magnetic structure with random…
A dynamics of the precession of coupled atomic moments in the tight-binding (TB) approximation is presented. By implementing an angular penalty functional in the energy that captures the magnetic effective fields self-consistently, the…
The correlation kinetic equation approach is developed that allows describing spin correlations in a material with hopping transport. The quantum nature of spin is taken into account. The approach is applied to the problem of the bipolaron…
Cluster magnetic multipoles are order parameters that describe the symmetry of spin arrangements in magnetic materials. High-order multipoles are particularly important in non-collinear antiferromagnets, where they determine key physical…
An antiferromagnet is a promising material for spin-orbit torque generation. Earlier studies of the spin-orbit torque in an antiferromagnet are limited to collinear spin configurations. We calculate the spin-orbit torque in an…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
Recently, spin splitting of non-relativistic origin in compensated antiferromagnets has drawn growing attention in condensed matter research. Although many materials, now known to exhibit such spin splitting, have been studied for decades,…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
In experiments and applications usually the spin magnetic moment of magnons is considered. In this Paper we identify an additional degree of freedom of magnons: an \emph{orbital} magnetic moment brought about by spin-orbit coupling.Our…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
Organic and molecule-based magnets are not easily attainable, because to introduce stable paramagnetic centers to pure organic systems is challenging. Crystalline covalent organic frameworks (COFs) with high designability and chemical…
Recent experimental advances in scanning tunneling microscopy make the measurement of the conductance spectra of isolated and magnetically coupled atoms on nonmagnetic substrates possible. Notably these spectra are characterized by a…
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the…
We model the electron and hole spin dynamics in an undoped double quantum dot structure, considering the carrier tunneling between quantum dots. Taking into account also the presence of an in-plane or tilted magnetic field, we provide the…
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
A study of nonreciprocal transverse-spin angular-momentum-density shifts for evanescent waves in magneto-optic waveguide media is presented. Their functional relation to electromagnetic spin- and orbital-momenta is presented and analyzed.…