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Ultrathin oxide films: CaO layers on BaO and SrO

Published online by Cambridge University Press:  01 February 2011

Chris E Mohn ,
Neil L. Allan  and
John H. Harding
Chris E Mohn
Affiliation:
[email protected], University of Oslo, Centre for Materials Science and Nanotechnology, Oslo, Norway
Neil L. Allan
Affiliation:
[email protected], University of Bristol, Chemistry, Bristol, United Kingdom
John H. Harding
Affiliation:
[email protected], University of Sheffield, Engineering Materials, Sheffield, United Kingdom
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Abstract

Prompted by renewed interest in the crystalline oxides-on-semiconductors interface, periodic density functional theory and atomistic simulation techniques are used to examine the formation of a layer of CaO on a BaO substrate. We examine how CaO islands which form at coverages less than 100% adjust to the substrate in which the cation-anion separation is substantially larger than in CaO itself. All Ca-O bond lengths in the island are shorter than that in bulk CaO. Corner O atoms in the islands are associated with particularly short Ca-O bond lengths, and the shape of the islands is dominated by (100) edges. Once formed, islands with intact edges will remain intact. Interactions between islands at larger coverages are also investigated and we see the formation of characteristic elliptical gaps and loops.

Keywords

simulationmolecular beam epitaxy (MBE)oxide
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1148: Symposium PP – Solid-State Chemistry of Inorganic Materials VII , 2008 , 1148-PP07-07
Copyright
Copyright © Materials Research Society 2009

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References

REFERENCES

1. Guiton, B.S. and Davies, P.K., Nature Materials 6, 586 (2007).Google Scholar
2. E.g., Freeman, C.L., Claeyssens, F., Allan, N.L., and Harding, J.H., Phys. Rev. Lett. 96, 066102 (2006).Google Scholar
3. E.g., McKee, R., Walker, F.J. and Chisholm, M.F., Science 293, 468 (2001).Google Scholar
4. McKee, R. and Chisholm, M.F. (private communication).Google Scholar
5. Shannon, R.D., Acta Crystall. A32, 751 (1976).Google Scholar
6. Shluger, A.L., Rohl, A.L. and Gay, D.H., Phys. Rev. B 51, 13631 (1995).Google Scholar
7. Harris, D.J., Harding, J.H., Lavrentiev, M. Yu., Allan, N.L. and Purton, J.A., J. Phys.: Condens. Matter 16, L187 (2004)Google Scholar
8. Harris, D.J., Farrow, T.S., Harding, J.H., Lavrentiev, M. Yu., Allan, N.L., Smith, W. and Purton, J.A., Phys. Chem. Chem. Phys. 7, 1839 (2005).Google Scholar
9. E.g., Sayle, D.C., J. Mater. Chem 8, 2025 (1998).Google Scholar
10. Gale, J.D. and Rohl, A.L., Mol. Simul. 29, 291 (2003).Google Scholar
11. Lewis, G.V. and Catlow, C.R.A., J. Phys. C 18, 1149 (1985).Google Scholar
12. E.g., Taylor, M.B., Sims, C.E., Barrera, G.D., Allan, N.L. and Mackrodt, W.C., Phys. Rev. B59, 6742 (1999).Google Scholar
13. Kresse, G. and Furthmüller, J., Comput. Mater. Sci. 6, 16 (1996).Google Scholar
14. Perdew, J.P, Burke, K. and Ernzerhof, M., Phys. Rev. Lett., 77, 3865 (1996)Google Scholar
15. Blöchl, P.E., Phys. Rev. B 50, 17953 (1994).Google Scholar
16. Bawa, F. and Panas, I. Phys. Chem., Chem, Phys. 3, 3042 (2001)Google Scholar