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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页码：11276 / 11283

页数：8

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