Electron doping and magnetic moment formation in N- and C-doped MgO

Details Electron doping and magnetic moment formation in N- and C-doped MgO Electron doping and magnetic moment formation in N- and C-doped MgO

2009-02-25

arxiv.org/abs/0902.4471v2

Physics

Condensed Matter

Materials Science

Scientific paper

The formation of the magnetic moment in C- and N-doped MgO is the result of a delicate interplay between Hund's coupling, hybridization and Jahn-Teller distortion. The balance depends on a number of environmental variables including electron doping. We investigate such a dependence by self-interaction corrected density functional theory and we find that the moment formation is robust with respect to electron doping. In contrast, the local symmetry around the dopant is more fragile and two different geometries can be stabilized. Crucially the magnetic moment is always extremely localized, making any carrier mediated picture of magnetism in d^0 magnets unlikely.

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