Abstract
By using computation, scrutinize the impact of doping on phase stability, phase transformation, electronic band structure, and optical properties of NaNbO3 are reported. At peculiar doping concentrations (4.22% Mg, 7.04% Mg, 4.22% Ca and 7.04% Ca), cubic to pseudo-cubic tetragonal phase transformation occurs. The total DOS, partial DOS and elemental PDOS explain the effect of phase transformation on band structure. In all cases of doping, the value of band gap increases and the nature of band gap for 4.22% doping concentrations remains same as that of pure and becomes direct band gap for 1.40% and 7.04% doping concentrations. From optical properties, we observed a red shift in the absorption spectra and the refractive index increases from 2.60 to 3.80 and 3.90 with Ca- and Mg-doping, respectively.