Polarization-based calculation of the dielectric tensor of polar crystals

被引：210

作者：

Bernardini, F ^{[1
]}

Fiorentini, V ^{[1
]}

Vanderbilt, D ^{[1
]}

机构：

[1] RUTGERS STATE UNIV,DEPT PHYS & ASTRON,PISCATAWAY,NJ

来源：

PHYSICAL REVIEW LETTERS | 1997年 / 79卷 / 20期

关键词：

D O I：

10.1103/PhysRevLett.79.3958

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a novel method for the calculation of the static and electronic dielectric tensor of polar insulating crystals based on concepts from the modern theory of dielectric polarization. As an application, we present the first ab initio calculation of the dielectric constants in the wurtzite III-V nitrides AIN, GaN, and InN.

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页码：3958 / 3961

页数：4

相关论文

共 25 条

[1] INFRARED LATTICE VIBRATION OF VAPOUR-GROWN AIN [J].

AKASAKI, I ;

HASHIMOTO, M .

SOLID STATE COMMUNICATIONS, 1967, 5 (11) :851-+

[2] INFRARED LATTICE-VIBRATIONS AND FREE-ELECTRON DISPERSION IN GAN [J].

BARKER, AS ;

ILEGEMS, M .

PHYSICAL REVIEW B, 1973, 7 (02) :743-750

[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]

Bernardini F, 1997, MATER RES SOC SYMP P, V449, P923

[5]

BERNARDINI F, IN PRESS PHYS REV B

[6] SPECIAL POINTS IN BRILLOUIN ZONE [J].

CHADI, DJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1973, 8 (12) :5747-5753

[7] CALCULATED 2ND-HARMONIC SUSCEPTIBILITIES OF BN, ALN, AND GAN [J].

CHEN, J ;

LEVINE, ZH ;

WILKINS, JW .

APPLIED PHYSICS LETTERS, 1995, 66 (09) :1129-1131

[8] VALENCE-BAND OFFSETS AT STRAINED SI/GE INTERFACES [J].

COLOMBO, L ;

RESTA, R ;

BARONI, S .

PHYSICAL REVIEW B, 1991, 44 (11) :5572-5579

[9] AB-INITIO STUDY OF PIEZOELECTRICITY AND SPONTANEOUS POLARIZATION IN ZNO [J].

DALCORSO, A ;

POSTERNAK, M ;

RESTA, R ;

BALDERESCHI, A .

PHYSICAL REVIEW B, 1994, 50 (15) :10715-10721

[10] 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