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Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping
preprintsubmitted on 17.05.2020, 19:12 and posted on 19.05.2020, 13:24 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.
Read the published paper
in Chemical Science