Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method

被引：2

作者：

Gasmi, F. Z. ^{[1
,2
]}

Chemam, R. ^{[1
]}

Graine, R. ^{[1
,2
]}

Boubir, B. ^{[2
]}

Meradji, H. ^{[1
]}

机构：

[1] Badji Mokhtar Univ, Fac Sci, Dept Phys, Radiat Phys Lab, Sidi Amar, Annaba, Algeria

[2] CRTI, Res Ctr Ind Technol, POB 64, Algiers 16014, Algeria

来源：

JOURNAL OF MOLECULAR MODELING | 2020年 / 26卷 / 12期

关键词：

Gallium nitride; Band gap; Density of states; mBJ; GGA; FP-LAPW; wien2k;

D O I：

10.1007/s00894-020-04614-y

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In the present paper, the structural, electronic, and linear optical properties of different phases of the gallium nitride (GaN) have been investigated. The zinc blende and wurtzite phases of the GaN have been studied using the full-potential linearized augmented plane wave method (FP-LAPW). In our study, many approximations have been used, such as the local density approximation (LDA), the generalized gradient approximation (GGA), the Engel and Vosko generalized gradient approximation (EV-GGA), and the modified Becke-Johnson (mBJ) potential exchange. As a result, we found a very good agreement with literature experimental results for the energy band gap using the mBJ approximation with a scaling factor of 98% and 80% for the zinc blende and wurtzite phases, respectively.

引用

页数：9

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