Authors
Aron Walsh, C Richard A Catlow, Alastair GH Smith, Alexey A Sokol, Scott M Woodley
Publication date
2011/6/3
Journal
Physical Review B
Volume
83
Issue
22
Pages
220301
Publisher
American Physical Society
Description
We present the pathways for strontium ion migration in SrTiO, 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 SrTiO as well as other perovskite materials.
Total citations
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Scholar articles
A Walsh, CRA Catlow, AGH Smith, AA Sokol… - Physical Review B—Condensed Matter and Materials …, 2011