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First‐principles calculations of undoped HfO2 and cobalt‐doped HfO2 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 HfO2 could not induce strong ferromagnetism. However, the cobalt substituting hafnium is the most stable defect under oxidation condition, and the ferromagnetic (FM) coupling between...
We performed first-principles calculations to investigate the electronic structures and magnetic properties of neutral and charged intrinsic defects of wurtzite ZnO. Our results show that an isolated single charged Zn vacancy can introduce a magnetic moment of 1.00μB, and may be responsible for the unexpected ferromagnetism in the system.
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