Ab initio calculation of the structure, the electronic states and the phonon dispersion of the Si(111)-(2x1) surface

被引：18
|
作者：
Zitzlsperger, M
Honke, R
Pavone, P
Schroder, U
机构：
[1] Inst. Theor. Physik Univ. Regensburg
来源：
SURFACE SCIENCE | 1997年 / 377卷 / 1-3期
关键词：
density functional calculations; low index single crystal surfaces; silicon; surface electronic phenomena; surface phonons; surface relaxation and reconstruction;
D O I：
10.1016/S0039-6028(96)01373-8
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have investigated the structural, electronic, and dynamical properties of the Si(111)-(2 x 1) surface within the density functional theory. We have found two equilibrium configurations consistent with the pi-bonded chain model. Bring almost equal in total energy they show a reverse tilt angle of the surface chains. The calculated electronic structure for both the positive and the negative buckling is in good agreement with photoemission data. An ab initio linear-response formalism has been used to determine the surface phonon dispersion curve for both configurations along the <(Gamma J)over bar> direction in the surface Brillouin zone.
引用
收藏
页码：108 / 111
页数：4
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