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Ab initio calculations of the BaTiO_3 (100) and (110) surfaces

Eglitis, R. I. and Borstel, G. and Heifets, E. and Piskunov, S. and Kotomin, E. (2006) Ab initio calculations of the BaTiO_3 (100) and (110) surfaces. Journal of Electroceramics, 16 (4). pp. 289-292. ISSN 1385-3449.

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We present and discuss the results of calculations of BaTiO_3 (100) surface relaxation and surface rumpling with two different terminations (BaO and TiO_2) and BaTiO_3 (110) surface relaxation with three different terminations (Ba, TiO and O). These are based on a hybrid B3PW exchange-correlation technique. The O-terminated A-type BaTiO_3 (110) surface has a surface energy close to that for the (100), which indicates that both (110) and (100) BaTiO_3 surfaces can exist simultaneously in perovskite ceramics.

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Alternate Title:Ab initio calculations of the BaTiO3 (100) and (110) surfaces
Additional Information:© 2006 Springer Science+Business Media, LLC. From the issue entitled "Special Issue: Symposium on Functional Ceramic Materials and Thin Films of ICMAT 2005: Part I July 2006." R.I. Eglitis gratefully acknowledges DFG and NATO CLG 980378 Grant for the financial support.
Funding AgencyGrant Number
Deutsche Forschungsgemeinschaft (DFG)UNSPECIFIED
North Atlantic Treaty Organization (NATO)CLG 980378
Subject Keywords:ab initio calculations; BaTiO3; surface relaxation; surface energies; B3PW method
Issue or Number:4
Record Number:CaltechAUTHORS:20110203-105643029
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Official Citation:Eglitis, R.I., Borstel, G., Heifets, E. et al. J Electroceram (2006) 16: 289.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:21981
Deposited By: Tony Diaz
Deposited On:01 Mar 2011 00:02
Last Modified:03 Oct 2019 02:32

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