LINEAR-RESPONSE CALCULATIONS OF LATTICE-DYNAMICS USING MUFFIN-TIN BASIS-SETS

被引：114

作者：

SAVRASOV, SY

机构：

[1] Max-Planck-Institute for Festkörperforschung

来源：

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

关键词：

D O I：

10.1103/PhysRevLett.69.2819

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An all-electron formulation of density-functional linear-response theory is presented. It is based on representing the first-order corrections to the one-electron wave functions in terms of a muffin-tin basis set. This, for instance, makes ab initio calculations of lattice dynamics for transition-metal systems possible. The computability is demonstrated for phonon dispersions in Nb and the results are found to be in excellent agreement with frozen-phonon calculations and with experimental data.

引用

收藏

页码：2819 / 2822

页数：4

相关论文

共 27 条

[1] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[2] PHONON DISPERSIONS IN GAXAL1-XAS ALLOYS [J].

BARONI, S ;

DEGIRONCOLI, S ;

GIANNOZZI, P .

PHYSICAL REVIEW LETTERS, 1990, 65 (01) :84-87

[3] GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS [J].

BARONI, S ;

GIANNOZZI, P ;

TESTA, A .

PHYSICAL REVIEW LETTERS, 1987, 58 (18) :1861-1864

[4] PHONON-SPECTRA OF ULTRATHIN GAAS/ALAS SUPERLATTICES - AN ABINITIO CALCULATION [J].

BARONI, S ;

GIANNOZZI, P ;

MOLINARI, E .

PHYSICAL REVIEW B, 1990, 41 (06) :3870-3873

[5] CALCULATIONS OF PHONON FREQUENCIES AND DIELECTRIC-CONSTANTS OF ALKALI HYDRIDES VIA THE DENSITY FUNCTIONAL METHOD [J].

BLAT, DK ;

ZEIN, NE ;

ZINENKO, VI .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (29) :5515-5524

[6]

Devreese J. T., 1983, AB INITIO CALCULATIO

[7] DIELECTRIC MATRICES IN SEMICONDUCTORS - A DIRECT APPROACH [J].

FLESZAR, A ;

RESTA, R .

PHYSICAL REVIEW B, 1985, 31 (08) :5305-5310

[8] ABINITIO CALCULATION OF PHONON DISPERSIONS IN SEMICONDUCTORS [J].

GIANNOZZI, P ;

DE GIRONCOLI, S ;

PAVONE, P ;

BARONI, S .

PHYSICAL REVIEW B, 1991, 43 (09) :7231-7242

[9] DIELECTRIC TENSOR, EFFECTIVE CHARGES, AND PHONONS IN ALPHA-QUARTZ BY VARIATIONAL DENSITY-FUNCTIONAL PERTURBATION-THEORY [J].

GONZE, X ;

ALLAN, DC ;

TETER, MP .

PHYSICAL REVIEW LETTERS, 1992, 68 (24) :3603-3606

[10] ABINITIO STATIC DIELECTRIC MATRICES FROM THE DENSITY-FUNCTIONAL APPROACH .2. CALCULATION OF THE SCREENING RESPONSE IN DIAMOND, SI, GE, AND LICL [J].

HYBERTSEN, MS ;

LOUIE, SG .

PHYSICAL REVIEW B, 1987, 35 (11) :5602-5610