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 :
10
Issue :
1
Pages :
20
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
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