Theoretical study of doping effect on electronic and magnetic properties of BaZrO3

In this work, the (D = Mo, Ru)-doping effect on the electronic and magnetic properties of BaZrO3 is investigated by means of the Korringa-Kohn-Rostoker (KKR) method in combination with the coherent potential approximation (CPA). It is shown that substituting Ba by different concentrations x of Mo and Ru impurities deals with ferromagnetic half-metallic compounds 100% spin polarization at the Fermi level. The same behavior is observed for Zr-doped configurations, except BaZr1_xMoxO3 for x > 14 which exhibits metallic character. The stability of the ferromagnetic order is attributed to double exchange mechanism. Doping induces a net moment of 1 mu B for the Ba substitution cases (Ba1_xDxZrO3) and 3 mu B for BaZr1_xDxO3 conformers. Moreover, a high curie temperature, above ambient temperature is reached for the systems. Based on these results, we have designed halfmetallic ferromagnetic compounds with high efficiency and great potential for spintronic applications.