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
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
相关论文
共 17 条
[1]   SURFACE CRYSTALLOGRAPHY OF YSI2-X FILMS EPITAXIALLY GROWN ON SI(111) - AN X-RAY PHOTOELECTRON DIFFRACTION STUDY [J].
BAPTIST, R ;
FERRER, S ;
GRENET, G ;
POON, HC .
PHYSICAL REVIEW LETTERS, 1990, 64 (03) :311-314
[2]   FABRICATION AND STRUCTURE OF EPITAXIAL ER SILICIDE FILMS ON (111) SI [J].
DAVITAYA, FA ;
PERIO, A ;
OBERLIN, JC ;
CAMPIDELLI, Y ;
CHROBOCZEK, JA .
APPLIED PHYSICS LETTERS, 1989, 54 (22) :2198-2200
[3]   Electron microscopy characterisation of erbium silicide thin films grown on a Si(111) substrate [J].
Frangis, N ;
VanTendeloo, G ;
VanLanduyt, J ;
Muret, P ;
Nguyen, TTA .
APPLIED SURFACE SCIENCE, 1996, 102 :163-168
[4]   VALENCE FLUCTUATIONS OF YTTERBIUM IN SILICON-RICH COMPOUNDS [J].
IANDELLI, A ;
PALENZONA, A ;
OLCESE, GL .
JOURNAL OF THE LESS-COMMON METALS, 1979, 64 (02) :213-220
[5]   EPITAXIAL-GROWTH OF RARE-EARTH SILICIDES ON (111) SI [J].
KNAPP, JA ;
PICRAUX, ST .
APPLIED PHYSICS LETTERS, 1986, 48 (07) :466-468
[6]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
[7]   ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].
KRESSE, G ;
HAFNER, J .
PHYSICAL REVIEW B, 1993, 47 (01) :558-561
[8]   Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50
[9]   NORM-CONSERVING AND ULTRASOFT PSEUDOPOTENTIALS FOR FIRST-ROW AND TRANSITION-ELEMENTS [J].
KRESSE, G ;
HAFNER, J .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (40) :8245-8257
[10]   Interface structure of Si(111)-(root 3x root 3)R30 degrees-ErSi2-x [J].
Lohmeier, M ;
Huisman, WJ ;
Vlieg, E ;
Nishiyama, A ;
Nicklin, CL ;
Turner, TS .
SURFACE SCIENCE, 1996, 345 (03) :247-260