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Atomistic Study of Surface Polarization in Superconducting Perovskites

Published online by Cambridge University Press:  15 February 2011

David Fuks ,
Simon Dorfman ,
Eugene Heifets ,
Eugene Kotomin  and
Alex Gordon
David Fuks
Affiliation:
Mater. Engin. Dept., Ben Gurion University, Beer Sheva, ISRAEL
Simon Dorfman
Affiliation:
Dept. of Physics, Technion, 32000 Haifa, ISRAEL
Eugene Heifets
Affiliation:
Institute of Chem. Phys., University of Latvia, Riga, LV-1586, LATVIA
Eugene Kotomin
Affiliation:
Institute of Solid State Physics, University of Latvia, Riga, LV-1063, LATVIA
Alex Gordon
Affiliation:
Dept. of Math. and Phys., Haifa University, 36006 Tivon, ISRAEL
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Abstract

We simulated the surface relaxation of the cubic perovskite paraelectric SrTiO3 crystal. The atomic positions in ten near-surface layers placed into the electrostatic field of the remainder of the crystal were calculated. Two-dimensional, periodic slab model was combined with the pair potentials treated in terms of the shell-model. Our calculations show that Ti+4, Sr+2 and O−2 ions shift differently from their crystal sites. This leads to a creation of a dipole moment near the surface which might give the paraelectric crystal the ferroelectric properties.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 440: Symposia CA – Structure and Evolution of Surfaces , 1996 , 305
Copyright
Copyright © Materials Research Society 1997

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