Cargando…
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...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2017
|
Materias: | |
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 |