First-principles calculations to investigate the structural, electronic and optical properties of Zn1-xMgx Te ternary alloys

被引：47

作者：

Belhachemi, A. ^{[1
]}

Abid, H. ^{[1
]}

Al-Douri, Y. ^{[2
]}

Sehil, M. ^{[1
]}

Bouhemadou, A. ^{[3
]}

Ameri, M. ^{[4
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Appl Mat Lab, Res Ctr Ex CFTE, Sidi Bel Abbes 22000, Algeria

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

[3] Univ Setif 1, Lab Developing New Mat & Their Characterizat, Setif 19000, Algeria

[4] Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria

来源：

CHINESE JOURNAL OF PHYSICS | 2017年 / 55卷 / 03期

关键词：

Optical properties; FP-LMTO; Ternary alloy; Bowing parameter; REFRACTIVE-INDEXES; AB-INITIO; BAND-GAP; LUMINESCENCE; TEMPERATURE; EMISSION; BINARY; ENERGY; ZNMGTE; ZNSE;

D O I：

10.1016/j.cjph.2017.02.018

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles calculations based on the full potential muffin-tin orbitals method (FP-LMTO) within the local density approximation (LDA) and generalized gradient approximation (GGA) used to study the structural, electronic and optical properties of Zn1-xMgx Te ternary alloy are presented. The lattice parameter, bulk modulus, energy gap, refractive index, optical dielectric constant and effective masses for Zn1-xMgx Te ternary alloy with compositions x = 0, 0.25, 0.5, 0.75, 1 are investigated. The refractive index and optical dielectric constant using specific models are verified. Our calculated results are in good agreement with the available theoretical and experimental data. (C) 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.

引用

页码：1018 / 1031

页数：14

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