SURFACE VIBRATIONS AT CLEAN AND HYDROGENATED GAAS(11O) FROM AB-INITIO MOLECULAR-DYNAMICS

被引:31
作者
DIFELICE, R
SHKREBTII, AI
FINOCCHI, F
BERTONI, CM
ONIDA, G
机构
[1] KIEV SEMICOND INST,252028 KIEV 28,UKRAINE
[2] UNIV PARIS 11,CECAM,F-91405 ORSAY,FRANCE
关键词
D O I
10.1016/0368-2048(93)80139-D
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
We present results of finite-temperature Car-Parrinello molecular dynamics simulations of the atomic geometry and the vibrations at clean and hydrogenated (1 and 0.25 ML coverages) GaAs(110) surfaces. Through an accurate analysis of the atomic motion based on signal processing techniques the phonon modes have been investigated. Some surface vibrational modes at high-symmetry k points, with layer-by-layer resolution of the eigenvectors, have been found. The results are compared with available experimental data and previous calculations.
引用
收藏
页码:697 / 706
页数:10
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