AB-INITIO CALCULATION OF SURFACE PHONONS IN GAAS(110)

被引：58
作者：
FRITSCH, J
PAVONE, P
SCHRODER, U
机构：
[1] Institut für Theoretische Physik, Universität Regensburg, D-93040 Regensburg
来源：
PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 25期
关键词：
D O I：
10.1103/PhysRevLett.71.4194
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We have investigated the dynamics of the relaxed GaAs(110) surface using an ab initio linear-response approach in the framework of density-functional theory. The relaxation geometry was found by minimizing the total energy with the help of the Hellmann-Feynman forces. In terms of the electronic ground-state properties we have calculated the full phonon dispersion of GaAs(110) along high symmetry lines of the surface Brillouin zone by means of a self-consistent first-order perturbation scheme without any adjustable parameters. Our results axe in excellent agreement with all available experimental data.
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页码：4194 / 4197
页数：4
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