Title:	First-principles simulations of magnetostructural coupling in advanced materials
DNr:	NAISS 2025/22-976
Project Type:	NAISS Small Compute
Principal Investigator:	Rafael Vieira <rafael.vieira@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-07-04 – 2026-08-01
Classification:	10304
Keywords:

Abstract

The interplay between magnetism and lattice structure is fundamental to understanding and designing functional magnetic materials. External factors such as pressure and temperature can induce structural changes that significantly affect macroscopic magnetic properties, including magnetization and magnetic ordering temperature. Simultaneously, changes in magnetic order induced by magnetic fields or temperature can trigger structural phase transitions, such as the martensite–austenite transformation. This magneto-structural coupling is central to the performance of magnetocaloric materials and shape-memory alloys, but it also plays a crucial role in materials such as Heusler alloys and permanent magnets. This project aims to investigate how structural transformations—such as martensitic transitions or pressure-induced distortions—affect the intrinsic magnetic properties of selected compounds of interest. While an initial emphasis will be given to magnetocaloric materials, the approach is broadly applicable. By integrating density functional theory (DFT) calculations with atomistic spin dynamics, we aim to establish a robust first-principles framework. This can enable predictive screening of new functional magnetic materials and provide important physical insight to support and interpret experimental findings. Access to NAISS computational resources is essential for the scale and complexity of the simulations required.