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

First principle calculations; Linear spin-wave theory; Magnetic ground state; Stability condition; Theoretical calculations; Modeling and Simulation; Materials Science (all)

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 ; Department of Physics and Astronomy, West Virginia University, Morgantown, United States

He, Xu ; Physique Théorique des Matériaux, QMAT, CESAM, Université de Liège, Sart-Tilman, Belgium

Bousquet, Eric ; Physique Théorique des Matériaux, QMAT, CESAM, Université de Liège, Sart-Tilman, Belgium

WIRTZ, Ludger ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)

ROMERO, Aldo Humberto ; University of Luxembourg ; Department of Physics and Astronomy, West Virginia University, Morgantown, United States

External co-authors :

yes

Language :

English

Title :

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

Publication date :

January 2024

Journal title :

npj Computational Materials

eISSN :

2057-3960

Publisher :

Nature Research

Volume :

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

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

FnR Project :

FNR15627293 - Magneto-optical Properties Of 2d Materials, 2021 (04/01/2022-30/05/2023) - Ludger Wirtz

Funding text :

Research performed at West Virginia University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), under Award DE SC0021375 (implementation and computational studies). E.B. acknowledges the FNRS and the Excellence of Science program (EOS “ShapeME", No. 40007525) funded by the FWO and F.R.S.-FNRS (theory and algorithm development) and the CECI supercomputer facilities funded by the F.R.S-FNRS (Grant No. 2.5020.1) and the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545). X.H. acknowledges financial support from F.R.S.-FNRS through the PDR Grants PROMO-SPAN (T.0107.20) We acknowledge the computational resources awarded by XSEDE, a project supported by National Science Foundation grant number ACI-1053575. The authors also acknowledge the support from the Texas Advances Computer Center (with the Stampede2 and Bridges supercomputers). We also acknowledge the Super Computing System (Thorny Flat) at WVU, which is funded in part by the National Science Foundation (NSF) Major Research Instrumentation Program (MRI) Award #1726534, and West Virginia University. The starting theoretical method of this research was partially developed by A.H.R. and L.W. and funded by the Luxembourg National Research Fund (FNR), Inter Mobility 2DOPMA, Grant Reference 15627293. For open access and fulfilling the obligations arising from the grant agreement, the authors have applied a Creative Commons Attribution 4.0 International (CC BY 4.0) license to any Author Accepted Manuscript version arising from this submission.

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