Phonons and related crystal properties from density-functional perturbation theory

被引：8108

作者：

Baroni, S ^{[1
]}

de Gironcoli, S

Dal Corso, A

Giannozzi, P

机构：

[1] SISSA, I-34014 Trieste, Italy

[2] INFM, I-34014 Trieste, Italy

[3] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[4] Princeton Univ, Princeton Mat Inst, Princeton, NJ 08544 USA

来源：

REVIEWS OF MODERN PHYSICS | 2001年 / 73卷 / 02期

关键词：

D O I：

10.1103/RevModPhys.73.515

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long-wavelength vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature,

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页码：515 / 562

页数：48

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