Related papers: OstravaJ: a tool for calculating magnetic exchange…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
The temperature scaling of the micromagnetic Dzyaloshinsky-Moriya exchange interaction is calculated for the whole range of temperature. We use Green's function theory to derive the finite-temperature spin wave spectrum of ferromagnetic…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
We present \texttt{ESpinS} (Esfahan Spin Simulation) package to evaluate the thermodynamic properties of spin systems described by a spin model Hamiltonian. In addition to the Heisenberg exchange term, the spin Hamiltonian can contain…
The method for calculating the isotropic exchange interactions in the paramagnetic phase is proposed. It is based on the mapping of the high-temperature expansion of the spin-spin correlation function calculated for the Heisenberg model…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
A new formalism and computer code, ASTRA (AttoSecond TRAnsitions), has been developed to treat the interactions of short, intense radiation with molecules. The formalism makes extensive use of transition density matrices, computed using a…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
An approach to compute exchange parameters of the Heisenberg model in plane-wave-based methods is presented. This calculation scheme is based on the Green's function method and Wannier function projection technique. It was implemented in…
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides…
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…
This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
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…
Large scale calculations for the energy levels, transition rates, oscillator strengths, hyperfine interaction constants, Land\'e g$_J$ factors and isotope shifts have been performed for $1s^2$ and $1snl \: (n=2-8 $ and $l \leq (n-1) )$…
Proposals for novel spin-orbitronic logic1 and memory devices2 are often predicated on assumptions as to how materials with large spin-orbit coupling interact with ferromagnets when in contact. Such interactions give rise to a host of novel…
We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…