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Issue 15, 2016
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First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin films

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Abstract

In this contribution, we study possible confinement effects on the atomic and electronic structure, and phonon properties of neutral Image ID:c6cp00830e-t3.gif and fully charged Image ID:c6cp00830e-t4.gif 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.

Graphical abstract: First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin films

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Publication details

The article was received on 05 Feb 2016, accepted on 23 Mar 2016 and first published on 24 Mar 2016


Article type: Communication
DOI: 10.1039/C6CP00830E
Phys. Chem. Chem. Phys., 2016,18, 9902-9908

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    First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin films

    M. Arrigoni, T. S. Bjørheim, E. Kotomin and J. Maier, Phys. Chem. Chem. Phys., 2016, 18, 9902
    DOI: 10.1039/C6CP00830E

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