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High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO(3) perovskites
ABO(3) perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5644373/ https://www.ncbi.nlm.nih.gov/pubmed/29039848 http://dx.doi.org/10.1038/sdata.2017.153 |