Abstract
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 μB for the Ba substitution cases (Ba1−xDxZrO3) and 3 μB for BaZr1−xDxO3 conformers. Moreover, a high curie temperature, above ambient temperature is reached for the systems. Based on these results, we have designed half-metallic ferromagnetic compounds with high efficiency and great potential for spintronic applications.
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