Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations

被引：17
|
作者：
Heifets, E [1 ]
Kotomin, EA
机构：
[1] CALTECH, Beckman Inst, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA
[2] Univ Osnabruck, Fachbereich Phys, D-49069 Osnabruck, Germany
[3] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia
来源：
THIN SOLID FILMS | 2000年 / 358卷 / 1-2期
关键词：
atomistic simulation; surface and interface states;
D O I：
10.1016/S0040-6090(99)00686-0
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The (110) surface relaxations were calculated for SrTiO3 and BaTiO3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near- surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces. (C) 2000 Elsevier Science S.A. All rights reserved.
引用
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页码：1 / 5
页数：5
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