TIGHT-BINDING MOLECULAR-DYNAMICS STUDY OF PHONON ANHARMONIC EFFECTS IN SILICON AND DIAMOND

被引：179
作者：
WANG, CZ
CHAN, CT
HO, KM
机构：
[1] IOWA STATE UNIV SCI & TECHNOL,MICROELECTR RES CTR,AMES,IA 50011
[2] IOWA STATE UNIV SCI & TECHNOL,US DOE,AMES LAB,AMES,IA 50011
来源：
PHYSICAL REVIEW B | 1990年 / 42卷 / 17期
关键词：
D O I：
10.1103/PhysRevB.42.11276
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The anharmonic effects on phonons in silicon and diamond have been studied by molecular-dynamics simulations using an empirical tight-binding Hamiltonian. One-phonon spectral intensities of the zone-center and zone-boundary (X) modes have been calculated through the Fourier transform of the velocity-velocity correlation functions. This scheme allows a quantitative and nonperturbative study of phonon frequency shift and phonon linewidth as a function of temperature. The results obtained are in good agreement with experimental data. © 1990 The American Physical Society.
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收藏
页码：11276 / 11283
页数：8
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