ABINITIO CALCULATION OF FORCE-CONSTANTS AND FULL PHONON DISPERSIONS

被引：149

作者：

WEI, SQ

CHOU, MY

机构：

[1] School of Physics, Georgia Institute of Technology, Atlanta

来源：

PHYSICAL REVIEW LETTERS | 1992年 / 69卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.69.2799

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a method to calculate the full phonon spectrum using the local-density approximation and Hellmann-Feynman forces. By a limited number of supercell calculations of the planar force constants, the interatomic force constant matrices are determined. One can then construct the dynamical matrix for any arbitrary wave vector in the Brillouin zone. We describe in detail the procedure for elements in the diamond structure and derive the phonon dispersion curves for Si. The anharmonic effects can also be studied by the present method.

引用

页码：2799 / 2802

页数：4

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