Rahim, W;
Skelton, JM;
Savory, CN;
Evans, IR;
Evans, JSO;
Walsh, A;
Scanlon, DO;
(2020)
Polymorph exploration of bismuth stannate using first-principles phonon mode mapping.
Chemical Science
10.1039/d0sc02995e.
(In press).
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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.
| Type: | Article |
|---|---|
| Title: | Polymorph exploration of bismuth stannate using first-principles phonon mode mapping |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d0sc02995e |
| Publisher version: | http://dx.doi.org/10.1039/d0sc02995e |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10105884 |
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