Relaxations of- and SrO-terminated(001) surfaces
- 15 September 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 58 (12) , 8075-8078
- https://doi.org/10.1103/physrevb.58.8075
Abstract
Surface relaxations and electronic structures of (001) surfaces of cubic have been studied by first-principles total-energy calculations with the generalized-gradient approximation. Both -terminated (surface-I) and SrO-terminated (surface-II) surfaces are investigated and the atomic configurations have been fully relaxed. We show that both surfaces show a first-layer buckling, with oxygen ions being pulled out of the surface and a relaxation of the interlayer distances.
Keywords
This publication has 14 references indexed in Scilit:
- Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B, 1996
- Ferroelectric-Monolayer Reconstruction of the SrTi(100) SurfacePhysical Review Letters, 1995
- A scanning tunneling microscopy study of laser molecular beam epitaxy on SrTiO3(100) surfaceSurface Science, 1994
- Structure and electronic state of the TiO2 and SrO terminated SrTiO3(100) surfacesSurface Science, 1993
- Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradientsReviews of Modern Physics, 1992
- Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B, 1990
- Ferroelectric relaxation of the(100) surfacePhysical Review Letters, 1989
- Surface Electronic Structure of SrTiO3 Studied by the DV-Xα Cluster MethodJournal of the Physics Society Japan, 1980
- -Band Surface States on Transition-Metal Perovskite Crystals: I. Qualitative Features and Application to SrTiPhysical Review B, 1973
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965