Published August 20, 2003
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Calculations of Perovskite Polar Surface Structures
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).Files
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Additional details
- Eprint ID
- 2260
- Resolver ID
- CaltechAUTHORS:HEIaipcp03
- Created
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2006-03-20Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field
- Series Name
- American Institute of Physics Conference Proceedings
- Series Volume or Issue Number
- 677