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Density Functional Studies on the Atomistic Structure and Properties of Iron Oxides: A Parametric Study

With the aim to find the best simulation routine to accurately predict the ground−state structures and properties of iron oxides (hematite, magnetite, and wustite) using density functional theory (DFT) with Hubbard-U correction, a significant amount of DFT calculations were conducted to investigate...

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Detalles Bibliográficos
Autores principales:	Zhang, Shujie, Li, Kejiang, Ma, Yan, Guo, Feng, Jiang, Chunhe, Liang, Zeng, Bu, Yushan, Zhang, Jianliang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9740064/ https://www.ncbi.nlm.nih.gov/pubmed/36499813 http://dx.doi.org/10.3390/ma15238316

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