ABINITIO CALCULATION OF PHONON DISPERSIONS IN II-VI-SEMICONDUCTORS

被引：180

作者：

DALCORSO, A ^{[1
]}

BARONI, S ^{[1
]}

RESTA, R ^{[1
]}

DEGIRONCOLI, S ^{[1
]}

机构：

[1] PHB ECUBLENS,INST ROMAND RECH NUMER PHYS,CH-1015 LAUSANNE,SWITZERLAND

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.47.3588

中图分类号：

T [工业技术];

学科分类号：

08 [工学];

摘要：

The vibrational properties of ZnSe, ZnTe, CdSe, and CdTe are determined by density-functional perturbation theory. To this end we have generalized this method so as to explicitly account for the nonlinear core correction to the exchange and correlation energy of systems treated with pseudopotentials. Furthermore, we have implemented a method to enhance the transferability of pseudopotentials of group-II atoms with shallow d electrons frozen in the core. The accuracy obtained in this way is similar to that previously achieved for elemental and III-V semiconductors.

引用

页码：3588 / 3592

页数：5

共 23 条

[1]

PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].

BACHELET, GB ;

HAMANN, DR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228

[2]

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

BARONI, S ;

GIANNOZZI, P ;

TESTA, A .

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

[3]

ZONE-EDGE PHONONS - A MICROPROBE OF STRAIN AT THE INTERFACE OF LATTICE MISMATCHED EPITAXIAL LAYERS [J].

BRAFMAN, O ;

KROST, A ;

RICHTER, W .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (32) :6203-6207

[4]

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

[5]

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

[6]

CALCULATIONS OF THE STRUCTURAL-PROPERTIES OF CUBIC ZINC-SULFIDE [J].

ENGEL, GE ;

NEEDS, RJ .

PHYSICAL REVIEW B, 1990, 41 (11) :7876-7878

[7]

Forces in molecules [J].

Feynman, RP .

PHYSICAL REVIEW, 1939, 56 (04) :340-343

[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]

II-VI SEMICONDUCTORS COME OF AGE [J].

GUNSHOR, R ;

NURMIKKO, A ;

KOBAYASHI, M .

PHYSICS WORLD, 1992, 5 (03) :46-49

[10]

Hellmann H., 1937, EINFUHRUNG QUANTENCH

← 1 2 3 →