标题：First-principles study of electronic structure and magnetic properties of Cu-doped CeO_2
作者：Feng Li;Chang-wen Zhang;Mingwen Zhao
作者机构：School of Physics and Technology, University of Jinan, Jinan, Shandong 250022, People\'s Republic of China;School of Physics and
来源：Journal of Applied Physics
摘要：We performed first-principles calculations within density-functional theory to study the origin of the magnetism in Cu-doped CeO_2. We show that the electron spin-polarization and the magnetic coupling are sensitive to the defect structures in Cu-doped CeO_2. The substitution of a Cu atom for a Ce atom (Cu_(Ce)) induces a local magnetic moment of 3.00 μ_B around per impurity, but the magnetic coupling between local magnetic moments is very weak. The defect complex consisting of a Cu_(Ce) and a nearest-neighbor oxygen vacancy (V_O) has low formation energy and thus high plausibility in Cu-doped CeO_2. Although the local magnetic moment triggered by the Cu_(Ce)-V_O complex is only 1.00 μ_B per complex, strong ferromagnetic coupling between the defect complexes is achieved which can be attributed to a magnetic coupling chain formed by the strong p-d interaction between Cu and host O atoms.