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

Herein, first principles computer-based simulations were performed to predict the ground-state structure, mechanical stability, and magneto-electronic properties of BaMO (M = Mg and Ca) perovskites, which have not been experimentally synthesized to date. Structural optimization authenticate the stability in the cubic structure for BaMO perovskites having symmetry of the 3 space group. The tolerance factor and cohesive energy further validate the stability of BaMO in the cubic phase.