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Title:Electron doping and magnetic moment formation in N- and C-doped MgO
Authors:Droghetti A. and Sanvito S., 2009
Abstract: 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 different geometries can be stabilized. Crucially the magnetic moment is always extremely localized, making any carrier mediated picture of magnetism in d0 magnets unlikely.
ICHEC Project:Theory of ferromagnetism in diluted and defective oxides
Publication:Applied Physics Letters (2009) 94:252505
URL: http://dx.doi.org/10.1063/1.3152781
Keywords: carbon; density functional theory; doping profiles; electronic structure; geometry; magnesium compounds; magnetic moments; nitrogen
Status: Published

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