We review recent developments in the field of first-principles simulations of magnetic
materials above the magnetic order–disorder transition temperature, focusing mainly on 3d …

An ab initio based framework for quantitatively assessing the phonon contribution due to
magnon-phonon interactions and lattice expansion is developed. The theoretical results for …

We present a computationally efficient and general first-principles based method for spin-
lattice simulations for solids and clusters. The method is based on a coupling of atomistic …

In recent years, the fundamental physics of spin-lattice (eg, magnon-phonon) interaction has
attracted significant experimental and theoretical interests given its potential paradigm …

The occurrence of bcc-fcc (α-γ) and fcc-bcc (γ-δ) phase transitions in magnetic iron stems
from the interplay between magnetic excitations and lattice vibrations. However, this fact has …

We propose a powerful extension to combined molecular and spin dynamics that fully
captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its …

Spin–lattice dynamics generalizes molecular dynamics to magnetic materials, where
dynamic variables describing an evolving atomic system include not only coordinates and …

The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is
investigated by means of spin dynamics simulations coupled to molecular dynamics, using a …

Using an atomistic model that simultaneously treats the dynamics of translational and spin
degrees of freedom, we perform combined molecular and spin dynamics simulations to …

A well-established numerical technique to study the dynamics of spin systems in which
symmetries and conservation laws play an important role is to microcanonically integrate …