Compositional and physical changes on perovskite crystal surfaces
Journal Article
·
· Journal of Materials Research
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
The surface composition of BaTiO{sub 3}, SrTiO{sub 3}, and CaTiO{sub 3} perovskite (100) surface is determined by shell-model calculations. The TiO{sub 2}-terminated surface is energetically favorable for BaTiO{sub 3} and SrTiO{sub 3}, which is consistent with experimental observations on SrTiO{sub 3}. On the other hand, the CaO-terminated surface is preferred for CaTiO{sub 3} where Ca{sup 2+} is the smallest 2+ cation in these titanates. Ions on (100) surface rumple and induce surface dipoles. The surface ferroelectric polarization stabilizes the surface and changes its sign as the surface composition changes from TiO{sub 2} to CaO. This phenomenon is expected to affect the stability and properties of epitaxial films on perovskite substrates.
- Research Organization:
- Los Alamos National Laboratory
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 639066
- Journal Information:
- Journal of Materials Research, Journal Name: Journal of Materials Research Journal Issue: 7 Vol. 13; ISSN JMREEE; ISSN 0884-2914
- Country of Publication:
- United States
- Language:
- English
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