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First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO(3)
The temperature dependence of the stability of bulk BaZrO(3) (BZO) and of the vacancies in this material are investigated by considering phonon contributions to the free energy. The stability diagram of BZO is determined for different chemical environments. With increasing temperature the stability...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9073612/ https://www.ncbi.nlm.nih.gov/pubmed/35530013 http://dx.doi.org/10.1039/c9ra07978e |