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Surface Relaxation in Ferroelectric Perovskites: An Atomistic Study

Published online by Cambridge University Press:  10 February 2011

Simon Dorfman ,
Eugene Heifets ,
David Fuks ,
Eugene Kotomin  and
Joshua Felsteiner
Simon Dorfman
Affiliation:
Dept. of Physics, Technion, 32000 Haifa, ISRAEL
Eugene Heifets
Affiliation:
Institute of Chem. Phys., University of Latvia, Riga, LV-1586, LATVIA
David Fuks
Affiliation:
Mater. Engin. Dept., Ben Gurion University, Beer Sheva, ISRAEL
Eugene Kotomin
Affiliation:
Institute of Solid State Physics, University of Latvia, Riga, LV-1063, LATVIA
Joshua Felsteiner
Affiliation:
Dept. of Physics, Technion, 32000 Haifa, ISRAEL
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Abstract

The effect of the [001] surface relaxation on the polarization of the paraelectric BaTiO3 is simulated in the framework of the shell model. Our atomistic simulations show a large polarization of ions in the first several layers nearby the surface and confirm the possibility of co-existence of Ti-and Ba-terminated [001] BaTiO3 surfaces which have very close surface energies.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 459: Symposium Y – Materials for Smart Systems II , 1996 , 219
Copyright
Copyright © Materials Research Society 1997

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References

[1] Lewis, G.V., and Catlow, C.R.A., J. Phys. C 18, 1149 (1985);Google Scholar
Lewis, G.V., and Catlow, C.R.A., J. Phys. Chem. Solids, 47, 89 (1986).Google Scholar
[2] Cherry, M., Islam, M.S., Gale, J.D. and Catlow, C.R.A., J. Phys. Chem., 99, 14614 (1995);Google Scholar
Cherry, M., Islam, M.S. and Catlow, C.R.A., J. of Solid State Chem. 118, 125 (1995).Google Scholar
[3] Donnenberg, H. and Exner, M., Phys. Rev. B 49, 3746 (1994).Google Scholar
[4] Bickel, N., Schmidt, G., Heinz, K., and Müller, K., Phys. Rev. Lett., 62, 2009 (1989).Google Scholar
[5] Singh, D.J. and Boyer, L.L., Ferroelectrics, 136, 95 (1992);Google Scholar
Singh, D.J., Ferroelectrics, 164, 143 (1995).Google Scholar
[6] Computer Simulation of Solids, edited by Catlow, C.R.A. and Mackrodt, W.C., Lecture Notes in Physics, 166, (Springer-Verlag, Berlin, 1982).Google Scholar
[7] Gay, D.H. and Rohl, A.L., J. Chem. Soc. Faraday Transactions 91, 925 (1995).Google Scholar