Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca(1-x)Cr(x)O compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran–Blaha-modified Becke–Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca(1-x)Cr(x)O systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca(0.75)Cr(0.25)O, Ca(0.5)Cr(0.5)O, and Ca(0.25)Cr(0.75)O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca(1-x)Cr(x)O materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.