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

页码：10857 / 10859

页数：3

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