First principles insight into magneto-electronic and optical properties of half-metallic-ferromagnetism binary GaN compound for spintronic applications

In this paper, we compare pure and doped GaN under spin ferromagnetic and non-magnetic calculations using the Full Potential Linearized Augmented Plane-wave method and the state-of-the-art computational code WIEN2k. Structural and opto-electronic aspects of GaN have been studied by implications of corresponding potentials and exchange–correlation energy functional. Though, to yield bandgaps in good agreement with the experiment study, Tran–Blaha modified Becke–Johnson (mBJ) potential has been employed. In order to determine the band gap, reflectivity, refraction, refraction index, lattice constant, dielectric constant, and energy loss spectrum for GaN, these simulations were carried out. Good agreement with experimental measurements has been observed throughout this investigation. In addition, O-doped GaN exhibits prominent absorption peaks in the high energy region, indicating potential applications in UV optoelectronics and spintronics.