Investigation of Structural and Electrical Properties of GaAs with Zinc-Blende Phase

In this paper, the electronic and band structure of GaAs in the zinc-blende phase are calculated making use of Full Potential Linear Augmented Plan Wave (FP-LAPW) method in the framework of density functional theory (DFT) by Wien2k software. The exchange and correlation potentials are calculated within the scheme of LDA, PBE and GGA approximations. The calculated band gap for GaAs with the best approximation PBE shows that there is a direct band gap at the Γ point, which is equal to 0.8eV; so, GaAs is semiconductor. The results show that the calculated electronic and structural properties of this composition, including lattice constant and compressibility derivative, are in good agreement with experimental and theoretical results obtained in others’ works.