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Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fou...

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Publicat a:Sci Rep
Autors principals: Pilania, G., Gubernatis, J. E., Lookman, T.
Format: Artigo
Idioma:Inglês
Publicat: Nature Publishing Group 2015
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4668360/
https://ncbi.nlm.nih.gov/pubmed/26631979
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep17504
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