采用全势线性缀加平面波（FP-LAPW）方法研究氮化镓半导体的结构、电子和光学性质。

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

作者信息

Gasmi F Z, Chemam R, Graine R, Boubir B, Meradji H

机构信息

Radiation Physics Laboratory, Department of Physics, Faculty of Sciences, Badji Mokhtar University, Sidi Amar, Annaba, Algeria.

Research Center in Industrial Technologies, CRTI, Cheraga, P.O. Box 64, 16014, Algiers, Algeria.

出版信息

J Mol Model. 2020 Nov 27;26(12):356. doi: 10.1007/s00894-020-04614-y.

DOI:10.1007/s00894-020-04614-y

PMID:33245412

Abstract

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.

摘要

在本文中，对氮化镓（GaN）不同相的结构、电子和线性光学性质进行了研究。采用全势线性缀加平面波方法（FP-LAPW）对GaN的闪锌矿相和纤锌矿相进行了研究。在我们的研究中，使用了许多近似方法，如局域密度近似（LDA）、广义梯度近似（GGA）、恩格尔和沃斯科广义梯度近似（EV-GGA）以及修正的贝克-约翰逊（mBJ）势交换。结果，我们发现使用mBJ近似时，对于闪锌矿相和纤锌矿相，分别采用98%和80%的比例因子，与文献中的实验结果在能带隙方面有非常好的一致性。