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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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