Atomistic Coupling between Magnetization and Lattice Dynamics from First Principles

TL;DR

This paper introduces a first-principles scheme to study the coupled dynamics of magnetization and lattice vibrations in magnets, revealing how magnetic changes can induce ultrafast lattice responses.

Contribution

It develops a novel first-principles approach to model magnetoelastic coupling, linking electronic, magnetic, and lattice dynamics on ultrafast timescales.

Findings

Magnetization dynamics can transfer to lattice dynamics on ultrafast timescales.

Parameters for simulating coupled magnetization and lattice dynamics can be obtained from first-principles.

The scheme enables understanding of ultrafast lattice responses induced by magnetic phenomena.

Abstract

We formulate a new scheme to study the combined magnetization and lattice dynamics in magnets, so-called magnetoelastics. The coupling between magnetization and lattice are considered through an expansion of electron-phonon coupling, while the magnetization is coupled to electrons through sd-like interaction. We show the that the time-scale of the magnetization dynamics due to coupling between magnetic degrees of freedom and electronic degrees of freedom can be transferred to lattice degrees of freedom and therefore can give rise to lattice dynamics on the same time-scale. This opens a new route to understand and treat ultrafast lattice dynamics induced by magnetization dynamics. We also show that all the parameters necessary to simulate this coupled lattice and magnetization dynamics can be obtained from first-principles.