Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3)

Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO(3). Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZr...

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Detalles Bibliográficos
Autores principales: Alay-e-Abbas, Syed Muhammad, Nazir, Safdar, Cottenier, Stefaan, Shaukat, Ali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5559480/
https://www.ncbi.nlm.nih.gov/pubmed/28814714
http://dx.doi.org/10.1038/s41598-017-08189-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5559480/
https://www.ncbi.nlm.nih.gov/pubmed/28814714
http://dx.doi.org/10.1038/s41598-017-08189-2

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