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 journalArticle

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

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

    Rahim, W., Skelton, J. M., Savory, C. N., Evans, I. R., Evans, J. S. O., Walsh, A., & Scanlon, D. O. (2020). Polymorph exploration of bismuth stannate using first-principles phonon mode mapping. Chemical Science, 11(30), 7904-7909. https://doi.org/10.1039/d0sc02995e