SUPR
Spin-lattice dynamics in magnetic materials
Dnr:

NAISS 2023/22-1107

Type:

NAISS Small Compute

Principal Investigator:

Ivan Miranda

Affiliation:

Uppsala universitet

Start Date:

2023-10-26

End Date:

2024-11-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

In systems with magnetic order, where there exists a collective motion of spins, both magentic moments and lattice degrees of freedom are coupled via the electronic subsystem. This coupling changes, in time, the dynamics of the spins and can determine, for instance, how the relaxation of phonon and electronic subsystems proceed after excitation with ultrashort laser pulses [Phys. Rev. B 96, 174439 (2017)]. Also, as the magnetic interactions (e. g. exchange, Dzyaloshinskii-Moriya) strongly depend on the local atomic environment, and the chemical interactions may depend on the magnetic configuration, both magnon and phonon spectrum and lifetimes are influenced by the way the magnetic spins are coupled to the lattice. Although a formalism to describe the magnetization dynamics accounting for the spin-lattice coupling was proposed long time ago [Phys. Rev. B 54, 1029 (1996)], there is still a gap in the literature regarding the parameters for real materials [Phys. Rev. B 99, 104302 (2019)]. Therefore, in this project the computational resources will be used to calculate the spin-lattice coupling parameters for magnetic materials of interest, via a real-space ab-initio method [Phys. Rev. 46, 14570 (1992)]. The aim is to obtain the first set of parameters to be used in the recently implemented module of the Uppsala Atomistic Spin Dynamics (UppASD) package [J. Phys.: Condens. Matter 20, 315203 (2008)]. This is part of the Knut and Alice Wallenberg Foundation (KAW) project grant "Dynamic Phenomena of Magnetic Materials". Those parameters are typically hard to calculate, and may result in heavy computations.