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.

Phase stability, mechanical, electronic, magnetic and optical properties of tetragonal and cubic MV (M: Pd, Pt) structures.

The full potential linearized augmented plane wave (FP-LAPW) method was used to investigate the ground states as well as the mechanical, electronic, magnetic and optical properties of MV (M: Pd, Pt) compounds. The generalized gradient approximation (GGA) of Perdew-Burke and Ernzerhof (PBE-GGA) is employed to treat the exchange-correlation potential for all the calculations except for structural properties where both Wu and Cohen generalized gradient approximation (WC-GGA) and Perdew and Wang local spin density approximation (LSDA) have been added. The cohesive energies, the formation enthalpies and the densities of states at the Fermi level N(E) show that the D0 structure is more stable than D0 and L1.