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...

Description complète

Enregistré dans:
Détails bibliographiques
Auteurs principaux: Syed Muhammad Alay-e-Abbas, Safdar Nazir, Stefaan Cottenier, Ali Shaukat
Format: article
Langue:EN
Publié: Nature Portfolio 2017
Sujets:
R
Q
Accès en ligne:https://doaj.org/article/3ee83701eed64c86b3dd648e8d114839
Tags: Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!