Inorganic Chemistry

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

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 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.

Content

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Supplementary material

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SI