Systematic determination of a material’s magnetic ground state from first principles

Computer Science Applications; General Materials Science; Modeling and Simulation; first-principles calculations; highthroughput calculations; magnetic materials; magnetic interactions; 2D materials

Abstract :

[en] We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory (LSWT) by optimizing the magnetic structure iteratively. We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of NiO, FePS3, FeP, MnF2, FeCl2, and CuO. In each case, we compared our results with available experimental data and existing theoretical calculations reported in the literature. Finally, we discuss the validity of the method and the possible extensions.

Disciplines :

Physics

Author, co-author :

Tellez-Mora, Andres

He, Xu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures

Bousquet, Eric ; Université de Liège - ULiège > Département de physique

Wirtz, Ludger

Romero, Aldo ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; West Virginia University > Physics and Astronomy Department

Language :

English

Title :

Systematic determination of a material’s magnetic ground state from first principles

Publication date :

23 January 2024

Journal title :

npj Computational Materials

eISSN :

2057-3960

Publisher :

Springer Science and Business Media LLC

Volume :

Issue :

Pages :

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer

Additional URL :

https://www.nature.com/articles/s41524-024-01202-z.pdf

Name of the research project :

EOS project "SahpeME"

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]

Available on ORBi :

since 24 January 2024

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