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Polymorph exploration of bismuth stannate using first-principles phonon mode mapping
OA Location
Author(s)
Rahim, Warda
Skelton, Jonathan
Savory, Christopher
Evans, Ivana Radosavljevic
Evans, John
Type
Working Paper
Abstract
In this work, we present a new unbiased and efficient quantum chemical method for exploring the potential energy surface of complex crystal structures using theoretically rigorous phonon mode-mapping approach. The method successfully recovers the known experimental phases of the pyrochlore-based Bi<sub>2</sub>Sn<sub>2</sub>O<sub>7</sub>, one of the most difficult cases in structural chemistry, which highlights its utility for searching possible transition pathways and identifying global minima for many other challenging systems.<p></p>
Date Issued
2020-05-19
Citation
2020
URI
DOI
Copyright Statement
© 2020 The Author(s).
License URL
Publication Status
Published