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First-principles calculations of undoped HfO and cobalt-doped HfO have been carried out to study the magnetic properties of the dielectric material. In contrast to previous reports, it was found that the native defects in HfO could not induce strong ferromagnetism. However, the cobalt substituting hafnium is the most stable defect under oxidation condition, and the ferromagnetic (FM) coupling between the cobalt substitutions is favorable in various configurations. We found that the FM coupling is mediated by the threefold-coordinated oxygen atoms in monoclinic HfO and could be further enhanced in electron-rich condition. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011 [ABSTRACT FROM AUTHOR]