First principles study of structural, electronic, elastic and optical properties of MgS, MgSe and MgTe

被引：150

作者：

Drief, F ^{[1
]}

Tadjer, A ^{[1
]}

Mesri, D ^{[1
]}

Aourag, H ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci, Dept Phys, CMSL, Sidi Bel Abbes 22000, Algeria

来源：

CATALYSIS TODAY | 2004年 / 89卷 / 03期

关键词：

first principles calculations; electronic and structural properties; MgX compounds;

D O I：

10.1016/j.cattod.2003.12.013

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

We report first principles calculations of structural, electronic, elastic and optical properties of Mg-based compounds in zinc blende and rocksalt structures employing the density functional theory (DFT) within the local density approximation (LDA) using the full potential linearised augmented plane wave (FPLAPW) method. Results include lattice parameters, band structure, total and partial density of states, charge density and optical properties of MgS, MgSe and MgTe semiconductors in zinc blende and rocksalt structures. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：343 / 355

页数：13

共 28 条

[1] Calculated optical properties of Si,Ge, and GaAs under hydrostatic pressure
Alouani, M
Wills, JM
[J]. PHYSICAL REVIEW B, 1996, 54 (04): : 2480 - 2490
[2] BAARS JW, 1967, P 2 6 INT C SEM COMP
[3] BALKANSKI M, 1964, P 7 INT C PHYS SEM D
[4] FULL-POTENTIAL, LINEARIZED AUGMENTED PLANE-WAVE PROGRAMS FOR CRYSTALLINE SYSTEMS
BLAHA, P
SCHWARZ, K
SORANTIN, P
TRICKEY, SB
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1990, 59 (02) : 399 - 415
[5] Highly confined excitons in MgS/ZnSe quantum wells grown by molecular beam epitaxy
Bradford, C
O'Donnell, CB
Urbaszek, B
Morhain, C
Balocchi, A
Prior, KA
Cavenett, BC
[J]. PHYSICAL REVIEW B, 2001, 64 (19)
[6] OPTICAL PROPERTIES AND BAND STRUCTURE OF WURTZITE-TYPE CRYSTALS AND RUTILE
CARDONA, M
HARBEKE, G
[J]. PHYSICAL REVIEW, 1965, 137 (5A): : 1467 - +
[7] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
CEPERLEY, DM
ALDER, BJ
[J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
[8] Optical properties of ZnSSe/ZnMgSSe quantum wells
Chung, TY
Oh, JH
Lee, SG
Jeong, JW
Chang, KJ
[J]. SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 1997, 12 (06) : 701 - 707
[9] FELSZAR A, 2001, PHYS REV B, V64
[10] AB-INITIO CALCULATION FOR MGTE AND TRANSITION OF MGXCD1-XTE FROM DIRECT TO INDIRECT SEMICONDUCTOR
FREYTAG, B
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (46) : 9875 - 9880

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