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...

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Detalles Bibliográficos
Autores principales: Rahim, Warda, Skelton, Jonathan M., Savory, Christopher N., Evans, Ivana R., Evans, John S. O., Walsh, Aron, Scanlon, David O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
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

Internet

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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