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

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). Green open access

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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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