Abstract
Herein, the magnetoelectronic and optical characteristics of Ba1-xMoxTiO3 (x = 25%, 50%, and 75%) compound are computed by employing density functional theory (DFT). The robust half metallic ferromagnetic (HMF) character has been observed for Mo-incorporated BaTiO3. This behavior of Mo-modified BaTiO3 is due to the highly asymmetric behavior in both spin channels, semiconducting in dn-spin and metallic nature in up-spin version. The computed total magnetic moment (MTot) is found to be 4.0 μB for all substitutional concentrations which is mainly due to the Mo-4d states. In addition, the optical parameters (extinction coefficient, reflectivity, optical conductivity, refractive index, dielectric function, and absorption coefficient) are also calculated. The computed results suggest the suitability of studied material for spintronic and optoelectronic devices.
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