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

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.