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...
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| Autores principales: | , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
American Physical Society
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/5db978c71c644153ae5615aa07707021 |
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| Sumario: | 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. |
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