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Motivated by recent studies reporting the formation of localized magneticmoments in doped graphene, we investigate the energetic cost for spinpolarizing isolated impurities embedded in this material. When a well-knowncriterion for the formation of local magnetic moments in metals is applied tographene we are able to predict the existence of magnetic moments in cases thatare in clear contrast to previously reported Density Functional Theory (DFT)results. When generalized to periodically repeated impurities, a geometry socommonly used in most DFT-calculations, this criterion shows that the energybalance involved in such calculations contains unavoidable contributions fromthe long-ranged pairwise magnetic interactions between all impurities. Thisproves the fundamental inadequacy of the DFT-assumption of independent unitcells in the case of magnetically doped low-dimensional graphene-basedmaterials. We show that this can be circumvented if more than one impurity perunit cell is considered, in which case the DFT results agree perfectly wellwith the criterion-based predictions for the onset of localized magneticmoments in graphene. Furthermore, the existence of such a criterion determiningwhether or not a magnetic moment is likely to arise within graphene will beinstrumental for predicting the ideal materials for future carbon-basedspintronic applications.

Emergence of local magnetic moments in doped graphene-related materials