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Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping

preprint
submitted on 17.05.2020 and posted on 19.05.2020 by Warda Rahim, Jonathan Skelton, Christopher Savory, Ivana Radosavljevic Evans, John S. O. Evans, Aron Walsh, David Scanlon
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 Bi2Sn2O7, 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.

History

Email Address of Submitting Author

uccawra@ucl.ac.uk

Institution

University College London

Country

United Kingdom

ORCID For Submitting Author

0000-0002-8639-6768

Declaration of Conflict of Interest

There are no conflicts to declare

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