Published January 15, 2004
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Journal Article
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Ab initio calculations of the SrTiO3 (110) polar surface
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Abstract
Results of ab initio Hartree-Fock calculations for the SrTiO3 (110) polar surface are discussed. We have calculated the surface energies, near-surface atomic displacements for four possible terminations (TiO, Sr, and two kinds of O terminations) as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization, and the atomic bond populations. We predict a considerable increase of the Ti[Single Bond]O chemical bond covalency near the (110) surface, as compared to both the bulk and the (100) surface. The O-terminated (110) surface has surface energy close to that for (100), which indicates that both (110) and (100) SrTiO3 surfaces can coexist in polycrystals and perovskite ceramics.
Additional Information
©2004 The American Physical Society (Received 8 May 2003; revised 21 August 2003; published 21 January 2004) This study was partly supported by DFG (G. Borstel and R. Eglitis) and European Center of Excellence in Advanced Material Research and Technology in Riga, Latvia (Contract No. ICA–I–CT–2000–7007 to EK). In addition, partial support to E.H. and W.A.G. was provided by Grant No. DOEFC26-02NT41631. Authors are greatly indebted to C.R.A. Catlow, S. Dorfman, R.A. Evarestov, J. Maier, and A.M. Stoneham for stimulating discussions.Attached Files
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Additional details
- Eprint ID
- 2267
- Resolver ID
- CaltechAUTHORS:HEIprb04
- Created
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2006-03-20Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 0543