Inorganic Chemistry

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


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.


Thumbnail image of manuscript.pdf

Supplementary material

Thumbnail image of SI.pdf