Published July 2006
| public
Journal Article
Ab initio calculations of the BaTiO_3 (100) and (110) surfaces
Abstract
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.
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.Additional details
- Alternative title
- Ab initio calculations of the BaTiO3 (100) and (110) surfaces
- Eprint ID
- 21981
- DOI
- 10.1007/s10832-006-9866-4
- Resolver ID
- CaltechAUTHORS:20110203-105643029
- Deutsche Forschungsgemeinschaft (DFG)
- CLG 980378
- North Atlantic Treaty Organization (NATO)
- Created
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2011-03-01Created from EPrint's datestamp field
- Updated
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2021-11-09Created from EPrint's last_modified field