Heifets, E. and Eglitis, R. I. and Kotomin, E. A. and Borstel, G. (2001) First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces. In: Fundamental physics of ferroelectrics 2001. AIP Conference Proceedings. No.582. American Institute of Physics , Melville, NY, pp. 201-210. ISBN 0-7354-0021-0. https://resolver.caltech.edu/CaltechAUTHORS:20111110-072158088
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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.
| Item Type: | Book Section | |||||||||
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| 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. | |||||||||
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| Subject Keywords: | HF calculations, density functional theory, electronic structure, barium compounds, titanium compounds, oxygen compounds, ferroelectric materials, low energy electron diffraction | |||||||||
| Series Name: | AIP Conference Proceedings | |||||||||
| Issue or Number: | 582 | |||||||||
| Classification Code: | PACS: 71.15.Mb; 77.22.Ej | |||||||||
| DOI: | 10.1063/1.1399705 | |||||||||
| Record Number: | CaltechAUTHORS:20111110-072158088 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20111110-072158088 | |||||||||
| Official Citation: | First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces E. Heifets, R. I. Eglitis, E. A. Kotomin, and G. Borstel, AIP Conf. Proc. 582, 201 (2001), DOI:10.1063/1.1399705 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 27719 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Tony Diaz | |||||||||
| Deposited On: | 18 Jan 2012 22:33 | |||||||||
| Last Modified: | 09 Nov 2021 16:51 |
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