Effect of 3d transition metal impurities doping on electronic and magnetic properties of CeO2

Abstract

The effect of transition metal (TM) impurities, namely Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn, on the electronic and magnetic properties of Ceria dioxide is studied using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation (KKR-CPA). Calculations indicate that pure CeO2 is a nonmagnetic indirect semiconductor. Doping this compound with transition metals results in three main groups based on their electromagnetic behavior. The first group involves CeO2 doped with Sc, Ti and Zn which show a lack of magnetism at low concentrations. The second group of TMs, including V, Mn, Fe and Ni, induces half-metallic character and ferromagnetic behavior. Finally, when Cr, Co and Cu are substituted in CeO2, this doping creates magnetic semiconductors with a direct band gap. The origin of the magnetic states is further discussed and the Curie temperatures are determined. The present work shows that controlling impurity type and concentration renders Cerium dioxide a potential candidate for spintronic applications.