Ab initio phonon calculations in solids

被引：39

作者：

Pavone, P

Bauer, R

Karch, K

Schutt, O

Vent, S

Windl, W

Strauch, D

Baroni, S

de Gironcoli, S

机构：

[1] UNIV JENA, IFTO, D-07743 JENA, GERMANY

[2] ENS LYON, CECAM, F-69007 LYON, FRANCE

[3] INFM, I-34014 TRIESTE, ITALY

[4] SISSA, I-34014 TRIESTE, ITALY

来源：

PHYSICA B-CONDENSED MATTER | 1996年 / 219-20卷

关键词：

D O I：

10.1016/0921-4526(95)00771-7

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present some applications of a first-principles approach to the study of the vibrational properties of crystals. The ab initio lattice dynamics is studied by means of a perturbative approach to the density-functional theory. The validity of this method is investigated performing the calculation of the phonon frequencies of crystals with different structure and bonding properties. The results obtained are in excellent agreement with the available experimental data.

引用

页码：439 / 441

页数：3

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