Ab initio study of the dielectric properties of silicon and gallium arsenide using polarized Wannier functions

被引：23

作者：

Fernandez, P ^{[1
]}

Dal Corso, A

Baldereschi, A

机构：

[1] Ecole Polytech Fed Lausanne, PHB Ecublens, Inst Phys Appl, Lab Theorie Solide LTHS, CH-1015 Lausanne, Switzerland

[2] PPH Ecublens, Inst Romand Rech Numer Phys Mat, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.58.R7480

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions which are confined in a finite region are obtained by minimizing a total-energy functional which depends explicitly on the macroscopic polarization of the solid. The polarization charge density and the electronic dielectric constant are computed via finite differences. The results coincide with those of the linear response approach in the Limit of vanishing electric field and infinite localization region. [S0163-1829(98)50340-2].

引用

页码：R7480 / R7483

页数：4

共 20 条

[1] Polarization-based calculation of the dielectric tensor of polar crystals [J].

Bernardini, F ;

Fiorentini, V ;

Vanderbilt, D .

PHYSICAL REVIEW LETTERS, 1997, 79 (20) :3958-3961

[2] DENSITY-FUNCTIONAL THEORY OF THE DIELECTRIC-CONSTANT - GRADIENT-CORRECTED CALCULATION FOR SILICON [J].

DALCORSO, A ;

BARONI, S ;

RESTA, R .

PHYSICAL REVIEW B, 1994, 49 (08) :5323-5328

[3] WANNIER AND BLOCH ORBITAL COMPUTATION OF THE NONLINEAR SUSCEPTIBILITY [J].

DALCORSO, A ;

MAURI, F .

PHYSICAL REVIEW B, 1994, 50 (08) :5756-5759

[4] Density-functional theory of the nonlinear optical susceptibility: Application to cubic semiconductors [J].

DalCorso, A ;

Mauri, F ;

Rubio, A .

PHYSICAL REVIEW B, 1996, 53 (23) :15638-15642

[5] PIEZOELECTRIC PROPERTIES OF III-V SEMICONDUCTORS FROM 1ST-PRINCIPLES LINEAR-RESPONSE THEORY [J].

DE GIRONCOLI, S ;

BARONI, S ;

RESTA, R .

PHYSICAL REVIEW LETTERS, 1989, 62 (24) :2853-2856

[6] First-principles Wannier functions of silicon and gallium arsenide [J].

Fernandez, P ;

DalCorso, A ;

Baldereschi, A ;

Mauri, F .

PHYSICAL REVIEW B, 1997, 55 (04) :R1909-R1913

[7] 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

[8] First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. [J].

Gonze, X .

PHYSICAL REVIEW B, 1997, 55 (16) :10337-10354

[9] DENSITY-POLARIZATION FUNCTIONAL THEORY OF THE RESPONSE OF A PERIODIC INSULATING SOLID TO AN ELECTRIC-FIELD [J].

GONZE, X ;

GHOSEZ, P ;

GODBY, RW .

PHYSICAL REVIEW LETTERS, 1995, 74 (20) :4035-4038

[10] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

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