Polymorph exploration of bismuth stannate using first-principles phonon mode mapping-Reference-Cited by-同舟云学术

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

Published:2020 Issue:30 Volume:11 Page:7904-7909
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Rahim Warda¹²^ORCID,Skelton Jonathan M.³,Savory Christopher N.¹²^ORCID,Evans Ivana R.⁴^ORCID,Evans John S. O.⁴,Walsh Aron⁵⁶^ORCID,Scanlon David O.¹²⁷^ORCID

Affiliation:

1. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK

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

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

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

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

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

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

Abstract

Using a phonon mode-mapping approach, we recover the known experimental phases of the ternary oxide Bi2Sn2O7 and identify three new metastable phases, highlighting the utility of the method for polymorph prediction on many other complex materials.

Funder

University College London

University of Manchester

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/D0SC02995E

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