First-principles calculation of the parameters used by atomistic magnetic simulations

Abstract While the ground state of magnetic materials is in general well described on basis spin density functional theory (SDFT), theoretical description finite-temperature and non-equilibrium properties require an extension beyond standard SDFT. Time-dependent SDFT (TD-SDFT), which give for example access to dynamical are computationally very demanding can currently be hardly applied complex solids. Here we focus alternative approach based combination a parameterized phenomenological Hamiltonian SDFT-based electronic structure calculations, giving via spin-dynamics simulations using Landau–Lifshitz–Gilbert (LLG) equation or Monte Carlo simulations. We present overview various methods calculate parameters Hamiltonians with emphasis KKR Green function method as one most flexible band practically all relevant parameters. Concerning these, it crucial account spin–orbit coupling (SOC) by performing relativistic calculations plays key role anisotropy chiral exchange interactions represented DMI Hamiltonian. This concerns also Gilbert damping characterizing magnetization dissipation LLG equation, multispin interaction extended Heisenberg Hamiltonian, spin–lattice describing interplay lattice dynamics processes, efficient computational scheme has been developed recently authors.