Semi-empirical simulations of surface relaxation for perovskite titanates

被引：114

作者：

Heifets, E

Kotomin, EA

Maier, J

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] CALTECH, Beckman Inst, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

[3] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia

来源：

SURFACE SCIENCE | 2000年 / 462卷 / 1-3期

关键词：

atomistic dynamics; single crystal surfaces; surface relaxation and reconstruction; surface structure; morphology; roughness; and topography;

D O I：

10.1016/S0039-6028(00)00603-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films. By means of a semi-empirical shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Surface rumpling and surface-induced dipole moments are calculated for all possible surface terminations. Our results for the(100) surface structure are in good agreement with ab-initio plane-wave pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO-terminated (110) surfaces is found to be much larger than that for the (100) surface. In contrast, the surface energy for the asymmetric O termination, where outermost O atoms are strongly on-plane-displaced, is the lowest for all (110) terminations and thus the most stable. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：19 / 35

页数：17

共 47 条

[31] Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces [J].