Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI

Alex M. Ganose; Madeleine Cuff; Keith T. Butler; Aron Walsh; David O. Scanlon

doi:10.1021/acs.chemmater.6b00349

Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI

Alex M. Ganose, Madeleine Cuff, Keith T. Butler, Aron Walsh, David O. Scanlon

Department of Physics

Research output: Contribution to journal › Article › peer-review

327 Scopus citations

Original language	English
Pages (from-to)	1980-1984
Number of pages	5
Journal	Chemistry of Materials
Volume	28
Issue number	7
DOIs	https://doi.org/10.1021/acs.chemmater.6b00349
State	Published - 12 Apr 2016

Bibliographical note

Funding Information:
This work made use of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), via our membership of the UK?s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202) and the UCL Legion HPC Facility (Legion@UCL). The work at UCL was supported by EPSRC (EP/N01572X/1). The work at Bath was supported by the ERC (Grant no. 277757) and the EPSRC (Grant no. EP/K016288/1, EP/L017792/1, and EP/M009580/1). D.O.S. acknowledges support from the SUPERSOLAR Solar Energy Hub (EP/J017361/1) for the provision of a flexible funding call award. A.M.G. acknowledges Diamond Light Source for the cosponsorship of a studentship on the EPSRC Centre for Doctoral Training in Molecular Modelling and Materials Science (EP/L015862/1). A.W. and D.O.S. acknowledge membership of the Materials Design Network.

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10.1021/acs.chemmater.6b00349

Cite this

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author = "Ganose, {Alex M.} and Madeleine Cuff and Butler, {Keith T.} and Aron Walsh and Scanlon, {David O.}",

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