Imperial College London
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ProfessorAronWalsh

Faculty of Engineering, Department of Materials

Chair in Materials Design
 
 
 
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Contact

 

+44 (0)20 7594 1178a.walsh Website

 
 
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Location

 

2.10Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Bainglass:2021:10.1016/j.chemphys.2021.111117,
author = {Bainglass, E and Walsh, A and Huda, MN},
doi = {10.1016/j.chemphys.2021.111117},
journal = {Chemical Physics},
pages = {1--8},
title = {BiSbWO6: Properties of a mixed 5s/6s lone-pair-electron system},
url = {http://dx.doi.org/10.1016/j.chemphys.2021.111117},
volume = {544},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We investigate the behavior of lone-pair electrons in a mixed Sb(5s)/Bi(6s) crystal-environment. Density functional theory is used to calculate the electronic properties of Sb-alloyed-Bi2WO6 and to study the effects of introducing Sb 5s orbitals to the band structure. The band edge positions, partial charge analyses, and band decomposed charge densities of BiSbWO6 are used to explain the observed trends in relative stabilities and band edge shifts. To isolate the role of the mixed lone-pair, we considered WO3 as a control model. We find that local distortions caused by Sb 5s lone-pair electrons lead to upshifts in both valence and conduction band edges.
AU  - Bainglass,E
AU  - Walsh,A
AU  - Huda,MN
DO  - 10.1016/j.chemphys.2021.111117
EP  - 8
PY  - 2021///
SN  - 0301-0104
SP  - 1
TI  - BiSbWO6: Properties of a mixed 5s/6s lone-pair-electron system
T2  - Chemical Physics
UR  - http://dx.doi.org/10.1016/j.chemphys.2021.111117
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000624988100005&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://www.sciencedirect.com/science/article/pii/S0301010421000288?via%3Dihub
VL  - 544
ER  -
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