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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...
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| Publicat a: | Sci Data |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Nature Publishing Group
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5644373/ https://ncbi.nlm.nih.gov/pubmed/29039848 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2017.153 |
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