Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping
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.
Christopher Savory、Aron Walsh、David Scanlon、John S. O. Evans、Warda Rahim、Ivana Radosavljevic Evans、Jonathan Skelton
Christopher SavoryAron WalshDavid ScanlonJohn S. O. EvansWarda RahimIvana Radosavljevic EvansJonathan Skelton
物理学晶体学
computationalpolymorph predictionlattice dynamicsmode mapping
Christopher Savory,Aron Walsh,David Scanlon,John S. O. Evans,Warda Rahim,Ivana Radosavljevic Evans,Jonathan Skelton.Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping[EB/OL].(2020-05-19)[2025-06-25].https://chemrxiv.org/engage/chemrxiv/article-details/60c74b5c842e653d5bdb311f.点此复制
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