Abstract
The electronic structure and magnetic properties of Co-dopedCeO2 are theoretically investigated by first principles calculations based on the density functionaltheory + U (DFT+U) methods, using the WIEN2k package. With the presence of oxygen vacancies(VO) inCeO2, d and f orbits of Ce are obviously pulled closer to the Fermi level,but without spin polarization. On the other hand, in Co-dopedCeO2,VO defects can lead to strong ferromagnetic coupling between the nearestneighboring Co ions. Such ferromagnetic exchange coupling is mainlyattributed to spin splitting of Co 3d states, via electrons trapped inVO. The results provide direct evidence for the F-center mediated exchange interaction inoxide-based magnetic semiconductors.
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