title: 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 (V(O)(x) and fully charged (V(O)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.
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569, Stuttgart, Germany. m.arrigoni@fkf.mpg.de.
authors.forename: Marco
authors.initials: M
authors.lastname: Arrigoni
authors.forename: Tor S
authors.initials: TS
authors.lastname: Bjørheim
authors.forename: Eugene
authors.initials: E
authors.lastname: Kotomin
authors.forename: Joachim
authors.initials: J
authors.lastname: Maier