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

Warda Rahim, Jonathan M. Skelton, Christopher N. Savory, Ivana R. Evans, John S.O. Evans, Aron Walsh, David O. Scanlon

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)7904-7909
Number of pages6
JournalChemical Science
Volume11
Issue number30
DOIs
Publication statusPublished - 2020 Aug 14

Bibliographical note

Funding Information:
Calculations were performed on the Archer HPC system, via the UK Materials Chemistry Consortium (EPSRC EP/L000202), and the UCL Legion and Grace facilities. We are also grateful for resources from UK Materials and Molecular Modelling Hub (EPSRC EP/P020194/1). WR is grateful to University College London for awarding the PhD scholarship. JMS is supported by a University of Manchester Presidential Fellowship.

Publisher Copyright:
© 2020 The Royal Society of Chemistry.

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Fingerprint

Dive into the research topics of 'Polymorph exploration of bismuth stannate using first-principles phonon mode mapping'. Together they form a unique fingerprint.

Cite this