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Calculations of Perovskite Polar Surface Structures

Heifets, E. and Eglitis, R. I. and Kotomin, E. A. and Goddard, W. A., III and Borstel, G. (2003) Calculations of Perovskite Polar Surface Structures. In: Fundamental Physics of Ferroelectrics 2003. American Institute of Physics Conference Proceedings. No.677. American Institute of Physics , Melville, NY, pp. 210-219. ISBN 0-7354-0146-2 http://resolver.caltech.edu/CaltechAUTHORS:HEIaipcp03

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Abstract

Results of calculations for the (110) polar surfaces of three ABO3 perovskites — STO, BTO and LMO — are discussed. These are based on ab initio Hartree-Fock method and classical Shell Model. Both methods agree well on both surface energies and on near-surface atomic displacements. A novel model of the "zig-zag" surface termination is suggested and analyzed. Considerable increase of the Ti[Single Bond]O chemical bond covalency nearby the surface is predicted for STO.


Item Type:Book Section
Additional Information:©2003 American Institute of Physics This study was partly supported by DFG (G. Borstel and R. Eglitis) and European Center of Excellence in Advanced Material Research and Technology in Riga, Latvia (contract No. ICA-I-CT-2000-7007 to EK).
Subject Keywords:ferroelectric materials; strontium compounds; titanium compounds; barium compounds; oxygen compounds; HF calculations; surface structure; atomic structure
Record Number:CaltechAUTHORS:HEIaipcp03
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:HEIaipcp03
Alternative URL:http://dx.doi.org/10.1063/1.1609956
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2260
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:20 Mar 2006
Last Modified:26 Dec 2012 08:48

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