Ab Initio Calculations of the Atomic and Electronic Structure of SrZrO3 (111) Surfaces

被引：4
|
作者：
Eglitis, R. I. [1 ]
机构：
[1] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia
来源：
FERROELECTRICS | 2012年 / 436卷
关键词：
Ab initio calculations; (111) surfaces; SrZrO3; B3LYP; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; RELAXATION; SRTIO3(001); BATIO3;
D O I：
10.1080/10584587.2012.731341
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The paper presents and discusses the results of calculations of surface relaxations and energetics for the polar (111) surface of SrZrO3 using a hybrid B3LYP description of exchange and correlation. On the (111) surface, I consider both Zr- and SrO3-terminations. For both Zr and SrO3-terminated SrZrO3 (111) surfaces upper layer atoms relax inwards. The second layer atoms, with the sole exception of Zr-terminated SrZrO3 (111) surface Sr atom, relax outwards. The calculated surface relaxation energy for Zr-terminated SrZrO3 (111) surface is almost sixteen times larger, than the surface relaxation energy for SrO3-terminated SrZrO3 (111) surface. The surface energy for Zr-terminated SrZrO3 (111) surface (7.98 eV) is smaller, than the surface energy for SrO3-terminated SrZrO3 (111) surface (9.45 eV).
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页码：5 / 11
页数：7
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