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

19 May 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

computational
polymorph prediction
lattice dynamics
mode mapping

Supplementary materials

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