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

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
JournalUnknown Journal
DOIs
Publication statusPublished - 2020 May 17

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Science(all)

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