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Published August 20, 2003 | Version public
Book Section - Chapter Open

Calculations of Perovskite Polar Surface Structures

Creators

  • 1. ROR icon California Institute of Technology
  • 2. ROR icon Osnabrück University
  • 3. ROR icon University of Latvia
  • 4. ROR icon Max Planck Society

Contributors

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.

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).

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Identifiers

Eprint ID
2260
Resolver ID
CaltechAUTHORS:HEIaipcp03

Dates

Created
2006-03-20
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Updated
2021-11-08
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Caltech Custom Metadata

Series Name
American Institute of Physics Conference Proceedings
Series Volume or Issue Number
677