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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Detalles Bibliográficos
Autores principales: Pilania, G., Gubernatis, J. E., Lookman, T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4668360/
https://www.ncbi.nlm.nih.gov/pubmed/26631979
http://dx.doi.org/10.1038/srep17504

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4668360/
https://www.ncbi.nlm.nih.gov/pubmed/26631979
http://dx.doi.org/10.1038/srep17504

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