R Astala and P D Bristowe 2002 J. Phys.: Condens. Matter 14 13635 doi:10.1088/0953-8984/14/49/317
A computational study of twist boundary structures in strontium titanate
R Astala and P D Bristowe1
Show affiliationsA density functional plane-wave pseudopotential method is used to study various Σ = 5 (001) twist boundary models for strontium titanate. Results concerning the atom-level geometries and electronic structures are reported. The structures have varying SrO/TiO2 ratios and their relative stabilities are discussed in terms of the SrO chemical potential. A twist boundary containing a Sr–O pair of vacancies is found to be exceptionally stable and have a low volume expansion and is a possible candidate for showing impurity segregation.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 49 (16 December 2002)
Received 18 September 2002
Published 29 November 2002
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A computational study of twist boundary structures in strontium titanate
R Astala and P D Bristowe 2002 J. Phys.: Condens. Matter 14 13635
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