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Polymorph exploration of bismuth stannate using first-principles phonon mode mapping

Rahim, Warda; Skelton, Jonathan M.; Savory, Christopher N.; Evans, Ivana R.; Evans, John S.O.; Walsh, Aron; Scanlon, David O.

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Authors

Warda Rahim

Jonathan M. Skelton

Christopher N. Savory

Aron Walsh

David O. Scanlon



Abstract

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 Bi2Sn2O7. Starting from the high-temperature cubic pyrochlore aristotype, we systematically explore the structural potential-energy surface and recover the two known low-temperature phases alongside three new metastable phases, together with the transition pathways connecting them. This first-principles lattice-dynamics method is completely general and provides a practical means to identify and characterise the stable polymorphs and phase transitions in materials with complex crystal structures.

Citation

Rahim, W., Skelton, J. M., Savory, C. N., Evans, I. R., Evans, J. S., Walsh, A., & Scanlon, D. O. (2020). Polymorph exploration of bismuth stannate using first-principles phonon mode mapping. Chemical Science, 11(30), 7904-7909. https://doi.org/10.1039/d0sc02995e

Journal Article Type Article
Acceptance Date Jul 2, 2020
Online Publication Date Jul 6, 2020
Publication Date 2020-08
Deposit Date Aug 19, 2020
Publicly Available Date Aug 19, 2020
Journal Chemical Science
Print ISSN 2041-6520
Electronic ISSN 2041-6539
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 11
Issue 30
Pages 7904-7909
DOI https://doi.org/10.1039/d0sc02995e
Public URL https://durham-repository.worktribe.com/output/1263380

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