New ferromagnetic half-metallic perovskites for spintronic applications: BaMO₃ (M = Mg and Ca)

materials, with O-p states playing a prominent role. The half-metallic character originates from the partial filling of the O-p states in the spin-down channel. Spatial charge distribution indicated the dominant ionic character of bonding. No change in the magnetic moment of perovskites was observed upon changing the M-site atoms. Various elastic parameters suggested that these perovskites are ductile in nature with highly anisotropic character. The three-dimensional graphical representation of different elastic moduli revealed that the linear compressibility is isotropic, whereas the shear modulus, Young's modulus, and Poisson's ratio of these perovskites are highly anisotropic. The results obtained in this study are in agreement with those reported in the literature for other similar perovskites.

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