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Updated: Jun 10, 2026

Seedless Growth of Bismuth Nanowire Array via Vacuum Thermal Evaporation
Published on: December 21, 2015
Polymorph exploration of bismuth stannate using first-principles phonon mode mapping
Warda Rahim1,2, Jonathan M Skelton3, Christopher N Savory1,2
1Department of Chemistry, University College London 20 Gordon Street London WC1H 0AJ UK d.scanlon@ucl.ac.uk.
Abstract:
Accurately modelling polymorphism in crystalline solids remains a key challenge in computational chemistry. In this work, we apply a theoretically-rigorous phonon mode-mapping approach to understand the polymorphism in the ternary metal oxide Bi2Sn2O7. Starting from the high-temperature cubic pyrochlore aristotype, we systematically explore the structural potential-energy surface and recover the two known low-temperature phases alongside three new metastable phases, together with the transition pathways connecting them. This first-principles lattice-dynamics method is completely general and provides a practical means to identify and characterise the stable polymorphs and phase transitions in materials with complex crystal structures.
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