Abstract
Effects of charge state and interatomic distance on the magnetic properties of C-doped MgO system are explored by a revised PBE (PBEsol) functional plus U method. Both PBEsol and PBEsol+U results demonstrate that single neutral C substituted at the O site can induce a stable magnetic moment of 2 μB into the doped system. We mainly find that the size of the magnetic moment is determined by the charge states of the C dopant and strongly depended on the distance between two C dopants. These results are expected to stimulate future experimental work on the dilute magnetic semiconductors.
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