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Polymorph exploration of bismuth stannate using first-principles phonon mode mapping
Accurately modelling polymorphism in crystalline solids remains a key challenge in computational chemistry. In this work, we apply a theoretically-rigorous phonon mode-mapping approach to understand the polymorphism in the ternary metal oxide Bi(2)Sn(2)O(7). Starting from the high-temperature cubic...
Autores principales: | Rahim, Warda, Skelton, Jonathan M., Savory, Christopher N., Evans, Ivana R., Evans, John S. O., Walsh, Aron, Scanlon, David O. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8617592/ https://www.ncbi.nlm.nih.gov/pubmed/34909139 http://dx.doi.org/10.1039/d0sc02995e |
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