Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations

Aron Walsh, C R A Catlow, A G H Smith, A A Sokol, S M Woodley

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Abstract

We present the pathways for strontium ion migration in SrTiO3, which are based on an exploration of the potential energy landscape through a combination of classical and quantum mechanical techniques. Sr ion migration is enhanced by interaction with an anion vacancy: In the bulk material, Sr cations migrate linearly between adjacent lattice sites, through the center of a square formed by four oxygen ions; however, the activation barrier is substantially reduced, and the path curved, in the presence of an oxygen vacancy. The contribution of partial Schottky disorder in the SrO sublattice to ion migration explains the wide spread of experimental results to date, with direct implications for diffusion processes at highly doped surfaces and interfaces of SrTiO3 as well as other perovskite materials.
Original languageEnglish
Article number220301
JournalPhysical Review B
Volume83
Issue number22
DOIs
Publication statusPublished - 3 Jun 2011

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Strontium
Oxygen vacancies
strontium
Ions
oxygen
ions
simulation
oxygen ions
sublattices
Potential energy
potential energy
activation
disorders
Perovskite
anions
Vacancies
Anions
Cations
cations
Negative ions

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Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations. / Walsh, Aron; Catlow, C R A; Smith, A G H; Sokol, A A; Woodley, S M.

In: Physical Review B, Vol. 83, No. 22, 220301, 03.06.2011.

Research output: Contribution to journalArticle

Walsh, Aron ; Catlow, C R A ; Smith, A G H ; Sokol, A A ; Woodley, S M. / Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations. In: Physical Review B. 2011 ; Vol. 83, No. 22.
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