First principles calculations of structural, electronic and optical properties of zinc aluminum oxide

被引：43
|
作者：
Arbi, M. [1 ]
Benramdane, N. [1 ]
Kebbab, Z. [1 ]
Miloua, R. [1 ]
Chiker, F. [1 ]
Khenata, R. [2 ]
机构：
[1] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci Ingn, Dept Elect, Lab Elaborat & Caracterisat Mat, Sidi Bel Abbes 22000, Algeria
[2] Univ Mascara, Lab Phys Quant & Modelisat Math LPQ3M, Mascara, Algeria
来源：
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2012年 / 15卷 / 03期
关键词：
Spinel oxides; Band structure; Zinc aluminum oxide; Full potential linear augmented plane wave method; Local density approximation; MGAL2O4; SPINEL; GALLATE; SPECTROSCOPY; ZNAL2O4; 1273-K;
D O I：
10.1016/j.mssp.2012.03.010
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
A first principles study of structural, electronic and optical properties of zinc aluminum oxide (ZnAl2O4) by means of the full potential linear augmented plane wave method is presented. The local density approximation is used for the exchange-correlation potential. A direct band gap of 4.19 eV, in agreement with experiment (E-g=3.9 eV), was determined. ZnAl2O4 is transparent in the visible spectral region; the excitonic transition associated with the fundamental band gap is 4.17 eV. The refractive index value is 1.74 in the ultraviolet spectral region. (C) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：301 / 307
页数：7
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