CaltechAUTHORS
  A Caltech Library Service

First principles and semi-empirical calculations of atomic and electronic structure for the (100) and (110) perovskite surfaces

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

[img]
Preview
PDF - Published Version
See Usage Policy.

849Kb

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20111110-072158088

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
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.1399705 DOIUNSPECIFIED
http://link.aip.org/link/?APCPCS/582/201/1PublisherUNSPECIFIED
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.
Funders:
Funding AgencyGrant Number
DAADUNSPECIFIED
Office of Naval Research (ONR)N00014-97-1-0052
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
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:03 Oct 2019 03:25

Repository Staff Only: item control page