Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
Abstract Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO3. Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties...
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2017
|
| Materias: | |
| Acceso en línea: | https://doaj.org/article/3ee83701eed64c86b3dd648e8d114839 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|