Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published January 15, 2004 | Published
Journal Article Open

Ab initio calculations of the SrTiO3 (110) polar surface

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

Published - HEIprb04.pdf

Files

HEIprb04.pdf
Files (90.1 kB)
Name Size Download all
md5:da0d70e1902293e20e23440b3d6ca0a3
90.1 kB Preview Download

Additional details

Created:
August 22, 2023
Modified:
October 13, 2023