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

Andres Tellez-Mora1*, Xu He2, Eric Bousquet2, Ludger Wirtz3, Aldo Romero1

1 Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26505-6315, USA

2 Physique Théorique des Matériaux, QMAT, CESAM, Université de Liége, B-4000 Sart-Tilman, Belgium

3 Physics and Materials Science Research Unit, University of Luxembourg, 162a avenue de la Fäıencerie, L-1511 Luxembourg, Luxembourg

* Corresponding authors emails: at00021@mix.wvu.edu
DOI10.24435/materialscloud:5m-2t [version v1]

Publication date: Jan 08, 2024

How to cite this record

Andres Tellez-Mora, Xu He, Eric Bousquet, Ludger Wirtz, Aldo Romero, Systematic determination of a material’s magnetic ground state from first principles, Materials Cloud Archive 2024.5 (2024), https://doi.org/10.24435/materialscloud:5m-2t

Description

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.

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Files

File name Size Description
NiO.tar.gz
MD5md5:02b5fac1c748ee9e612d6d803efaed71
319.4 KiB NiO ground state magnetic data
FePS3.tar.gz
MD5md5:54ebb117ece8326050225bf6fc141d78
5.5 MiB FePS3 ground state magnetic data
FeP.tar.gz
MD5md5:9ca0793b00444416ef5a7ea596c741e0
4.5 MiB FeP ground state magnetic data
MnF2.tar.gz
MD5md5:b8d7b3f9e92fc7f7ccc24e770cf32c2f
328.7 KiB MnF2 ground state magnetic data
FeCl2.tar.gz
MD5md5:653cd5334436fb3b69e43352704083bf
1.3 MiB FeCl2 ground state magnetic data
CuO.tar.gz
MD5md5:b57a770ecd719fe8e9713b727fb1290b
6.2 MiB CuO ground state magnetic data
CrSBr.tar.gz
MD5md5:6f28fff6697971647c20b590529abcb0
591.0 KiB CrSBr ground state magnetic data
Mn5Si3.tar.gz
MD5md5:07762323b9a3b0de80c043a2e5f7e34c
32.0 MiB Mn5Si3 ground state magnetic data
TB2J_yaml.py
MD5md5:6d73b882212a0fbc84e156f454ac851c
624 Bytes Python script to generate SpinIO object and use the TB2J package utilities

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint
A. T. Mora, X. He, E. Bousquet, L. Wirtz, A. Romero, Systematic determination of a material’s magnetic ground state from first principles (2023) doi:10.21203/rs.3.rs-3179548/v1

Keywords

magnetic structure linear spin wave theory DFT+U

Version history:

2024.5 (version v1) [This version] Jan 08, 2024 DOI10.24435/materialscloud:5m-2t