LAUSR

Abstract An essential issue in electro-optical applications is to design materials with appropriate band gaps. In the framework of density functional theory (DFT), the generalized gradient approximation (GGA) and local density approximation (LDA) generally underestimate band gaps for semiconductors. Hybrid functionals that include some exact Hartree–Fock exchange are known to be better. In this research, we applied hybrid functionals, which has the main factor of providing almost accurate exchange potential, for calculating structural, electronic and optical properties of alkaline earth metal oxides. Results show that the hybrid functionals have a tendency to improve the description of structural and electronic parameters with respect to LDA and GGA. We find that the PBE0 and B3PW91 are the best functional for estimating lattice constant. LDA-HF gives the better results for calculating the energy band gaps with respect to the experimental values, and B3PW91 and PBE0 improved the amount of dielectric constant. The calculated imaginary part of dielectric function and reflectivity spectra shows that B3PW91 and LDA-Fock α give the best accordance with experimental results. The present work has shown that applying hybrid functionals can lead to very accurate results, describing correctly the structural, electronic and optical properties of the alkaline earth metal oxides.