Polymorph exploration of bismuth stannate using first-principles phonon mode mapping
File(s)
Published version
Author(s)
Type
Journal Article
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.
Date Issued
2020-08-14
Date Acceptance
2020-07-02
Citation
Chemical Science, 2020, 11 (30), pp.7904-7909
ISSN
2041-6520
Publisher
Royal Society of Chemistry
Start Page
7904
End Page
7909
Journal / Book Title
Chemical Science
Volume
11
Issue
30
Copyright Statement
© The Royal Society of Chemistry 2020. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence http://creativecommons.org/licenses/by-nc/3.0/
License URL
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000555801800015&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
GROUP-THEORETICAL ANALYSIS
CRYSTAL-STRUCTURE
AB-INITIO
PHASE-TRANSITIONS
LONE-PAIR
PEROVSKITES
Publication Status
Published
Date Publish Online
2020-07-06