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Updated: Mar 23, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
First principles study of confinement effects for oxygen vacancies in BaZrO₃ (001) ultra-thin films
Marco Arrigoni1, Tor S Bjørheim, Eugene Kotomin
1Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569, Stuttgart, Germany. m.arrigoni@fkf.mpg.de.
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.
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