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Ab initio Calculations for SrTiO_3 (100) Surface Structure

Heifets, E. and Eglitis, R. I. and Kotomin, E. A. and Borstel, G. (2002) Ab initio Calculations for SrTiO_3 (100) Surface Structure. In: Fundamental Physics of Ferroelectrics 2002. AIP Conference Proceedings. No.626. American Institute of Physics , Melville, N.Y., pp. 285-293. ISBN 0-7354-0079-2.

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Results of detailed calculations for SrTiO_3 (100) surface relaxation and the electronic structure for the two different terminations (SrO and TiO_2) are discussed. These are based on ab initio Hartree-Fock (HF) method with electron correlation corrections and Density Functional Theory (DFT) with different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane wave LDA calculations. All methods agree well on both surface energies and on atomic displacements. Considerable increase of Ti[Single Bond]O chemical bond covalency nearby the surface is predicted, along with a gap reduction, especially for the TiO_2 termination.

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Additional Information:© 2002 American Institute of Physics. Issue Date: 17 August 2002. This study was partly supported by DFG and European Center of Excellence in Advanced Material Research and Technology in Riga, Latvia (contract No. ICA-I-CT-2000-7007 to EK). Authors are indebted to A. Shluger, C. Pisani, A.M. Stoneham for fruitful discussions.
Funding AgencyGrant Number
European Center for Excellence in Advanced Material Research and TechnologyICA-I-CT-2000-7007 to EK
Subject Keywords:surface states, surface energy, surface structure, electronic structure, ab initio calculations, density functional theory, HF calculations, electron correlations, exchange interactions (electron), ferroelectric materials, strontium compounds, titanium compounds
Series Name:AIP Conference Proceedings
Issue or Number:626
Classification Code:PACS: 73.20.At; 68.35.Bs; 71.15.-m; 77.84.Dy
Record Number:CaltechAUTHORS:20111103-091925621
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Official Citation:Ab initio Calculations for SrTiO[sub 3] (100) Surface Structure E. Heifets, R. I. Eglitis, E. A. Kotomin, and G. Borstel, AIP Conf. Proc. 626, 285 (2002), DOI:10.1063/1.1499578
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:27602
Deposited By: Ruth Sustaita
Deposited On:03 Nov 2011 18:14
Last Modified:09 Nov 2021 16:50

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