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,

引用

页码：515 / 562

页数：48

共 273 条

[41] ANHARMONIC PHONON LIFETIMES IN SEMICONDUCTORS FROM DENSITY-FUNCTIONAL PERTURBATION-THEORY [J].

DEBERNARDI, A ;

BARONI, S ;

MOLINARI, E .

PHYSICAL REVIEW LETTERS, 1995, 75 (09) :1819-1822

[42] Raman linewidths of optical phonons in 3C-SiC under pressure:: First-principles calculations and experimental results [J].

Debernardi, A ;

Ulrich, C ;

Syassen, K ;

Cardona, M .

PHYSICAL REVIEW B, 1999, 59 (10) :6774-6783

[43] Dependence of phonon linewidths in semiconductors on temperature and isotopic composition [J].

Debernardi, A ;

Cardona, M .

NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA D-CONDENSED MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS PLASMAS BIOPHYSICS, 1998, 20 (7-8) :923-930

[44] Phonon linewidth in III-V semiconductors from density-functional perturbation theory [J].

Debernardi, A .

PHYSICAL REVIEW B, 1998, 57 (20) :12847-12858

[45] Lattice dynamics of wurtzite CdS: Neutron scattering and ab-initio calculations [J].

Debernardi, A ;

Pyka, NM ;

Gobel, A ;

Ruf, T ;

Lauck, R ;

Kramp, S ;

Cardona, M .

SOLID STATE COMMUNICATIONS, 1997, 103 (05) :297-301

[46] First principles calculation of the real part of phonon self energy in compound semiconductors [J].

Debernardi, A ;

Cardona, M .

PHYSICA B, 1999, 263 :687-690

[47] 3RD-ORDER DENSITY-FUNCTIONAL PERTURBATION-THEORY - A PRACTICAL IMPLEMENTATION WITH APPLICATIONS TO ANHARMONIC COUPLINGS IN SI [J].

DEBERNARDI, A ;

BARONI, S .

SOLID STATE COMMUNICATIONS, 1994, 91 (10) :813-816

[48] Anharmonic effects in the phonons of III-V semiconductors: first principles calculations [J].

Debernardi, A .

SOLID STATE COMMUNICATIONS, 1999, 113 (01) :1-10

[49] QUANTUM THEORY OF LATTICE DYNAMICS .4. [J].

DECICCO, PD ;

JOHNSON, FA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1969, 310 (1500) :111-&

[50] PIEZOELECTRICITY IN III-V-SEMICONDUCTORS AND II-VI-SEMICONDUCTORS - A SYSTEMATIC ABINITIO CALCULATION [J].

DEGIRONCOLI, S ;

BARONI, S ;

RESTA, R .

FERROELECTRICS, 1990, 111 :19-22

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