Strain effects on oxygen vacancy energetics in KTaO3

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

Research output: Contribution to journalArticlepeer-review


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. These anisotropic diffusion processes can further enhance site preferences.

Original languageEnglish (US)
Pages (from-to)6264-6273
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number8
StatePublished - 2017
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Strain effects on oxygen vacancy energetics in KTaO3'. Together they form a unique fingerprint.

Cite this