Wannier function study of the relative stability of zinc-blende and wurtzite structures in the CdX (X = S, Se, Te) series

被引：23

作者：

Datta, Soumendu ^{[1
]}

Saha-Dasgupta, Tanusri ^{[1
]}

Sarma, D. D. ^{[2
,3
]}

机构：

[1] SN Bose Natl Ctr Basic Sci, Kolkata 700098, India

[2] Indian Assoc Cultivat Sci, Ctr Adv Mat, Kolkata 700032, India

[3] Indian Inst Sci, Solid State & Struct Chem Unit, Bangalore 560012, Karnataka, India

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2008年 / 20卷 / 44期

关键词：

D O I：

10.1088/0953-8984/20/44/445217

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Tetrahedrally coordinated binary II-VI semiconductors are reported to crystallize both in cubic zinc-blende and hexagonal wurtzite structures. The relative stability of these structures and its origin have caught the attention of several researchers in the past. In this work, we revisit this issue for the CdX (X = S, Se, Te) series employing the Nth-order muffin-tin orbital technique. Our study correctly brings out the trend in this series, providing useful insight in terms of constructed Wannier functions.

引用

页数：8

共 32 条

[1] Ionicity scale based on the centers of maximally localized Wannier functions [J].

Abu-Farsakh, Hazem ;

Qteish, Abdallah .

PHYSICAL REVIEW B, 2007, 75 (08)

[2]

Adachi S, 2005, WILEY SER MATER ELEC, P1, DOI 10.1002/0470090340

[3] Muffin-tin orbitals of arbitrary order [J].

Andersen, OK ;

Saha-Dasgupta, T .

PHYSICAL REVIEW B, 2000, 62 (24) :16219-16222

[4] Polycrystalline thin film solar cells: Present status and future potential [J].

Birkmire, RW ;

Eser, E .

ANNUAL REVIEW OF MATERIALS SCIENCE, 1997, 27 :625-653

[5] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[6] BONDING AND IONICITY IN SEMICONDUCTORS [J].

CHRISTENSEN, NE ;

SATPATHY, S ;

PAWLOWSKA, Z .

PHYSICAL REVIEW B, 1987, 36 (02) :1032-1050

[7] DETERMINATION OF THE POINT OF THE ZINCBLENDE-TO-WURTZITE STRUCTURAL PHASE-TRANSITION IN CADMIUM SELENIDE CRYSTALS [J].

FEDOROV, VA ;

GANSHIN, VA ;

KORKISHKO, YN .

PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1991, 126 (01) :K5-K7

[8]

Harrison W.A., 1980, Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond

[9]

HELLWEGE KH, 1982, SCI TECHNOLOGY A, V17

[10]

HELLWEGE KH, 1982, SCI TECHNOLOGY A, V22

← 1 2 3 4 →