Structural and electronic property calculations of III-As (III:Ga, In) semiconductors using PAW+U by first principles

To study the structural and electronic properties of III-As (III:Ga, In) binary semiconductors, the total minimum energy of zinc blend GaAs and InAs cubic structure are calculated using local density approximation (LDA) with norm-conserving pseudopotential and the projector augmentation wave (PAW) pseudopotential to the density functional theory (DFT). Hubbard U values are calculated for Ga, In and As by the linear response method to the calculate the effective interaction parameters in the PAW+U technique for calculation of structural and electronic properties like equilibrium lattice constant, bulk modulus and band gap of the study binary semiconductors. The calculated results are in good accord with the experimental and reported data and provide forecast where they are not given in my knowledge.