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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| 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 |