First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin films
Abstract
In this contribution, we study possible confinement effects on the atomic and electronic structure, and phonon properties of neutral and fully charged oxygen vacancies in BaZrO3 (001) ultra-thin films. First principles phonon calculations were performed as a function of film thickness (from 3 to 7 atomic planes) with two complementary DFT methods. The calculations reveal that for both types of vacancies the confinement effect is very short-range; for films containing 5 planes or more, the oxygen vacancy properties are predicted to be similar to those observed in the bulk material.