Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U

Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of the density functional theory (DFT) exhibi...

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Detalles Bibliográficos
Autores principales: Mutter, Daniel, Urban, Daniel F., Elsässer, Christian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7579362/
https://www.ncbi.nlm.nih.gov/pubmed/32993131
http://dx.doi.org/10.3390/ma13194303

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7579362/
https://www.ncbi.nlm.nih.gov/pubmed/32993131
http://dx.doi.org/10.3390/ma13194303

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