First-principles calculations of hematite (α-Fe(2)O(3)) by self-consistent DFT+U+V

Owing to the confined Fe-3d orbitals and self-interaction error of exchange-correlation functionals, approximate DFT fails to describe iron oxides electronic structure and magnetic properties accurately. Hybrid DFT or DFT + U can solve these problems, but the former is expensive, and the latter only...

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Detalles Bibliográficos
Autores principales: Naveas, Nelson, Pulido, Ruth, Marini, Carlo, Hernández-Montelongo, Jacobo, Silván, Miguel Manso
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9941207/
https://www.ncbi.nlm.nih.gov/pubmed/36824287
http://dx.doi.org/10.1016/j.isci.2023.106033

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9941207/
https://www.ncbi.nlm.nih.gov/pubmed/36824287
http://dx.doi.org/10.1016/j.isci.2023.106033

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