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.