Atomistic simulation of SrTiO3(001) surface relaxation

被引：27
|
作者：
Heifets, E [1 ]
Dorfman, S
Fuks, D
Kotomin, E
Gordon, A
机构：
[1] CALTECH, Beckman Inst, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA
[2] Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel
[3] Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel
[4] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia
[5] Univ Haifa, Dept Math & Phys, IL-36006 Tivon, Israel
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 1998年 / 10卷 / 21期
关键词：
D O I：
10.1088/0953-8984/10/21/003
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The (001) surface relaxation of the cubic: perovskite SrTiO3 crystal has been studied using the shell model. The positions of atoms in several surface layers embedded in the electrostatic field of the remainder of the crystal are calculated. We show that Ti4+, Sr2+ and O2- ions in six near-surface layers are displaced differently from their crystalline sites which leads to the creation of so-called surface rumpling, a dipole moment, and an electric field in the near-surface region. Calculated atomic displacements are compared with LEED experimental data.
引用
收藏
页码：L347 / L353
页数：7
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