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Electron counting in solids: oxidation states, partial charges and ionicity

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arxiv 1704.05140 v1 pith:SSOUNXWI submitted 2017-04-17 cond-mat.mtrl-sci

Aron Walsh , Alexey A. Sokol , John Buckeridge , David O. Scanlon , C. Richard A. Catlow This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords chargesanalysisoxidationpartialsolidsstatestypeabsolute
verification ladder T0 review T1 audit T2 compute T3 formal
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abstract

In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the charge assigned can never be definitive and depends on the type of property studied and the type of analysis performed. Careful analysis can be used to avoid unphysical conclusions such as a recent report on the Ti(III) nature of Ti in stoichiometric TiO$_2$.

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