Ab initio calculations of the structural properties of the YSi2 (0001) surface

被引：11
|
作者：
Magaud, L
Pasturel, A
Kresse, G
Hafner, J
机构：
[1] CNRS, Etud Proprietes Elect Solides Lab, F-38042 Grenoble, France
[2] CNRS, Lab Phys & Modelisat Milieux Condenses, F-38042 Grenoble, France
[3] Vienna Tech Univ, Inst Theoret Phys, A-1040 Vienna, Austria
[4] Vienna Tech Univ, Ctr Computat Mat Sci, A-1040 Vienna, Austria
来源：
PHYSICAL REVIEW B | 1998年 / 58卷 / 16期
关键词：
D O I：
10.1103/PhysRevB.58.10857
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural properties of the YSi2 (0001) surface ape investigated by means of ab initio simulations based on density-functional theory. More particularly, we show that the surface atomic structure consists of a buckled Si double layer with atomic positions of the surface atoms very close to the ideal Si(lll) (1x1) surface. The (root 3x root 3)R30 degrees superstructure is attributed to a relaxation of the upper Si atoms. [S0163-1829(98)07340-8].
引用
收藏
页码：10857 / 10859
页数：3
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