Electronic, magnetic and optical properties of XScO 3 (X=Mo, W) perovskites

The density functional theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method with the modified Becke–Johnson (mBJ) approximation is used to perform spin polarised calculations of the transition metal perovskites MoScO 3 and WScO 3 . Both depict half metallic behaviour with semiconducting and metallic in the minority and majority spins respectively. MoScO 3 and WScO 3 have indirect R− Γ band gaps in the minority spin channels of 3.61 and 3.82 eV respectively. Moreover, they both show substantial integer magnetic moments of 3μ B with 100% spin polarization typical to half metals. In addition, we calculate the dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients.