DFT based structural, electronic and optical properties of [formula omitted] compounds: PBE-GGA vs. mBJ-approaches

Abstract

The ground state structural, electronic and optical properties of B1-XInXP (X = 0.0, 0.25, 0.5, 0.75, 1.0) phases have been scrutinized with zinc-blend structure. The full potential linear augmented plane wave method is applied in the framework of density functional theory employing wien2k package. The electronic structure calculations are treated with superior modified-Becke-Johnson potential along with Perdew-Burke-Ernzerhof generalized gradient approximation scheme to harvest the precise energy band gaps in order to get close to experimental outcomes. The computations on ground state structural properties such as volume optimization, equilibrium lattice constants, total equilibrium energy, bulk modulus, compressibility and electronic properties density of states, band structure, energy band gap and in optical properties such as dielectric constant, absorption coefficient, refractive index, electron energy loss function, sum rule, optical reflectivity have been established. The calculated structural, electronic and optical parameters are in excellent agreement with (if) previously reported theoretical and experimental work. The comparative study entailed that mBJ-approach is in strong recommendation for the band gap treatment of materials as it investigates the most close comparable outcomes with the experimental results.