Benchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory

The cluster-multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given material. A comparison with the experimental data collected...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	M.-T. Huebsch, T. Nomoto, M.-T. Suzuki, R. Arita
Formato:	article
Lenguaje:	EN
Publicado:	American Physical Society 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/5db978c71c644153ae5615aa07707021
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:5db978c71c644153ae5615aa07707021
record_format	dspace
spelling	oai:doaj.org-article:5db978c71c644153ae5615aa077070212021-12-02T13:32:52ZBenchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory10.1103/PhysRevX.11.0110312160-3308https://doaj.org/article/5db978c71c644153ae5615aa077070212021-02-01T00:00:00Zhttp://doi.org/10.1103/PhysRevX.11.011031http://doi.org/10.1103/PhysRevX.11.011031https://doaj.org/toc/2160-3308The cluster-multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given material. A comparison with the experimental data collected on MAGNDATA shows that the most stable magnetic configurations in nature are linear combinations of only few CMPs. Furthermore, a high-throughput calculation for all candidate magnetic structures is performed in the framework of spin-density functional theory (SDFT). We benchmark the predictive power of CMP+SDFT with 2935 calculations, which show that (i) the CMP expansion administers an exhaustive list of candidate magnetic structures, (ii) CMP+SDFT can narrow down the possible magnetic configurations to a handful of computed configurations, and (iii) SDFT reproduces the experimental magnetic configurations with an accuracy of ±0.5μ_{B}. For a subset the impact of on-site Coulomb repulsion U is investigated by means of 1545 CMP+SDFT+U calculations revealing no further improvement on the predictive power.M.-T. HuebschT. NomotoM.-T. SuzukiR. AritaAmerican Physical SocietyarticlePhysicsQC1-999ENPhysical Review X, Vol 11, Iss 1, p 011031 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 M.-T. Huebsch T. Nomoto M.-T. Suzuki R. Arita Benchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory
description	The cluster-multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given material. A comparison with the experimental data collected on MAGNDATA shows that the most stable magnetic configurations in nature are linear combinations of only few CMPs. Furthermore, a high-throughput calculation for all candidate magnetic structures is performed in the framework of spin-density functional theory (SDFT). We benchmark the predictive power of CMP+SDFT with 2935 calculations, which show that (i) the CMP expansion administers an exhaustive list of candidate magnetic structures, (ii) CMP+SDFT can narrow down the possible magnetic configurations to a handful of computed configurations, and (iii) SDFT reproduces the experimental magnetic configurations with an accuracy of ±0.5μ_{B}. For a subset the impact of on-site Coulomb repulsion U is investigated by means of 1545 CMP+SDFT+U calculations revealing no further improvement on the predictive power.
format	article
author	M.-T. Huebsch T. Nomoto M.-T. Suzuki R. Arita
author_facet	M.-T. Huebsch T. Nomoto M.-T. Suzuki R. Arita
author_sort	M.-T. Huebsch
title	Benchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory
title_short	Benchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory
title_full	Benchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory
title_fullStr	Benchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory
title_full_unstemmed	Benchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory
title_sort	benchmark for ab initio prediction of magnetic structures based on cluster-multipole theory
publisher	American Physical Society
publishDate	2021
url	https://doaj.org/article/5db978c71c644153ae5615aa07707021
work_keys_str_mv	AT mthuebsch benchmarkforabinitiopredictionofmagneticstructuresbasedonclustermultipoletheory AT tnomoto benchmarkforabinitiopredictionofmagneticstructuresbasedonclustermultipoletheory AT mtsuzuki benchmarkforabinitiopredictionofmagneticstructuresbasedonclustermultipoletheory AT rarita benchmarkforabinitiopredictionofmagneticstructuresbasedonclustermultipoletheory
_version_	1718392853899509760

Benchmark for Ab Initio Prediction of Magnetic Structures Based on Cluster-Multipole Theory

Ejemplares similares