Strain effects on oxygen vacancy energetics in KTaO3

Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen; Weber, William J.

doi:10.1039/C6CP08315C

Title: Strain effects on oxygen vacancy energetics in KTaO₃

Journal Article · 07 February 2017 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/C6CP08315C · OSTI ID:1345005

^[1]; Xu, Haixuan ^[1]; Zhang, Yanwen ^[2];

^[2]

Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO₃ are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V²⁺O) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO₃. We find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. Lastly, these anisotropic diffusion processes can further enhance site preferences.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1345005

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 19, Issue 8; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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Title: Strain effects on oxygen vacancy energetics in KTaO₃