A. Boukortt

Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

The density functional calculation is performed for centrosymmetric (La–Pm) GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U=0.478 Ry on the magnetic phase stability and the densities of states. LSDA calculation shows that the ferromagnetic (FM) state of RGaO3 is energetically more favorable than the anti-ferromagnetic (AFM) one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.

First Principal Calculations of Optical Properties of InGaN2 Using in Solar Cells Applications

The aim behind this work is to look into the optical properties of InGaN2 with chalcopyrite structure in ternaries compounds. To obtain precise results, we have used the first-principles calculations, using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). in order to get best and accurate values of the band gap, as exchange–correlation potential, , we have used the modified Becke – Johnson (mBJ) of Tran and Blaha, which are based on the optimization of total energy and corresponding potential. The InGaN2 chalcopyritedemonstrates semiconducting behavior, with the direct-band gap of 1.68 eV. We have studied the dielectric function, refractive index, reflectivity, absorption coefficient, and the optical conductivity function. The results we have obtained indicate that InGaN2 is an attractive and promising material for optoelectronic and photovoltaic applications.