Reinventing atomistic magnetic simulations with spin-orbit coupling

TL;DR

This paper introduces an advanced simulation method that integrates spin-orbit coupling into molecular and spin dynamics, allowing for accurate modeling of atomic-spin interactions influenced by lattice symmetry and defects.

Contribution

It presents a novel extension to existing simulation techniques that captures spin-orbit effects and local magnetic anisotropies, improving the understanding of non-equilibrium magnetic phenomena.

Findings

Enables exchange of angular momentum between atomic and spin subsystems.

Captures effects of lattice symmetry breaking on magnetic anisotropies.

Facilitates study of fluctuations and non-equilibrium processes in magnetic materials.

Abstract

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 foundation is the inclusion of the local magnetic anisotropies that arise as a consequence of the lattice symmetry breaking due to phonons or defects. We demonstrate that our extension enables the exchange of angular momentum between the atomic and spin subsystems, which is critical to the challenges arising in the study of fluctuations and non-equilibrium processes in complex, natural, and engineered magnetic materials.