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

doi:10.1039/d0sc02995e

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

Department of Physics

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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 language	English
Pages (from-to)	7904-7909
Number of pages	6
Journal	Chemical Science
Volume	11
Issue number	30
DOIs	https://doi.org/10.1039/d0sc02995e
State	Published - 14 Aug 2020

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.

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title = "Polymorph exploration of bismuth stannate using first-principles phonon mode mapping",

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.",

author = "Warda Rahim and Skelton, {Jonathan M.} and Savory, {Christopher N.} and Evans, {Ivana R.} and Evans, {John S.O.} and Aron Walsh and Scanlon, {David O.}",

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doi = "10.1039/d0sc02995e",

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AU - Evans, John S.O.

AU - Walsh, Aron

AU - Scanlon, David O.

N1 - 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.

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AB - 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.

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

Abstract

Bibliographical note

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