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Issue 30, 2020
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Polymorph exploration of bismuth stannate using first-principles phonon mode mapping

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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.

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

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Supplementary files

Article information


Submitted
28 May 2020
Accepted
02 Jul 2020
First published
06 Jul 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020,11, 7904-7909
Article type
Edge Article

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

W. Rahim, J. M. Skelton, C. N. Savory, I. R. Evans, J. S. O. Evans, A. Walsh and D. O. Scanlon, Chem. Sci., 2020, 11, 7904
DOI: 10.1039/D0SC02995E

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