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The energetics, electronic structure and magnetism of C-monodoped MgO are investigated using first-principles GGA + U calculations. The results reveal that C induces magnetism in MgO when doped at the O and interstitial sites but becomes nonmagnetic when doped at Mg site. The calculated defect formation energies show that C prefers the Mg site as compared with the O and interstitial sites under O-rich...
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