Mn and Fe Impurities in MgB2
P. Jiji Thomas Joseph, Prabhakar P. Singh
Abstract
Based on first principles calculations, we show that Mn impurities are magnetic in MgB2 due to exchange-splitting of d3z2-1 band and they substantially modify B pσ and pπ bands through hybridization. Thus, Mn impurities could act as strong magnetic scattering centers leading to pair-breaking effects in MgB2. In contrast, we find Fe impurities in MgB2 to be nearly non-magnetic.
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