Issue 30, 2020
From the journal:

Chemical Science

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

Warda Rahim, ORCID logo ab   Jonathan M. Skelton,c   Christopher N. Savory, ORCID logo ab   Ivana R. Evans, ORCID logo d   John S. O. Evans,d   Aron Walsh ORCID logo ef  and  David O. Scanlon ORCID logo *abg  

* Corresponding authors

a Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
E-mail: d.scanlon@ucl.ac.uk

b Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK

c Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK

d Department of Chemistry, University Science Site, Durham University, South Road, Durham DH1 3LE, UK

e Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK

f Department of Materials Science and Engineering, Yonsei University, Seoul 03722, Korea

g Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK

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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Article information

DOI
https://doi.org/10.1039/D0SC02995E
Article type
Edge Article
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
Creative Commons BY-NC license

Chem. Sci., 2020,11, 7904-7909

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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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