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 of CaZrO₃ upon the introduction of vacancy defects. We explore the chemical stability and defect formation energies of charge-neutral as well as of charged intrinsic vacancies under various synthesis conditions and also present full and partial Schottky reaction energies. The calculated electronic properties indicate that hole-doped state can be achieved in charge neutral Ca vacancy containing CaZrO₃ under oxidation condition, while reduction condition allows to control t

SUBMITTER: Alay-E-Abbas SM 

PROVIDER: S-EPMC5559480 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature