First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces
- Other:
- Krakauer, Henry
Abstract
We present and discuss results of the calculations for BaTiO_3 and SrTiO_3 surface relaxation with different terminations using a semi-empirical shell model (SM) as well as ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) formalisms. Using the SM, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized. This permits us determination of surface rumpling and surface-induced dipole moments (polarization) for different terminations of the (100) and (110) surfaces. We also compare results of the ab initio calculations based on both HF with the DFT-type electron correlation corrections, several DFT with different exchange-correlation functionals, and hybrid exchange techniques. Our SM results for the (100) surfaces are in a good agreement with both our ab initio calculations and LEED experiments. For the (110) surfaces O-termination is predicted to be the lowest in energy.
Additional Information
© 2001 American Institute of Physics. Issue Date: 3 August 2001. This study was partly supported by DAAD (grant to EK through Osnabriick University) and by ONR grant #N00014-97-1-0052 to R. E. Cohen. Authors are indebted to R. E. Cohen, R. Dovesi, C.R.A. Catlow, F. Cora, S. Dorfman, D. Fuks, and D. Vanderbilt for fruitful discussions.Attached Files
Published - HEIaipcp01.pdf
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Additional details
- Eprint ID
- 27719
- Resolver ID
- CaltechAUTHORS:20111110-072158088
- DAAD
- N00014-97-1-0052
- Office of Naval Research (ONR)
- Created
-
2012-01-18Created from EPrint's datestamp field
- Updated
-
2021-11-09Created from EPrint's last_modified field
- Series Name
- AIP Conference Proceedings
- Series Volume or Issue Number
- 582