Magnetic 3d impurities in Nb and Mo revisited

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Abstract
The authors re-examine the electronic structure of 3d impurities in niobium and molybdenum using local density functional theory and an improved version of the KKR-Green function method. The calculations reveal an extraordinary sensitivity of the local 3d moments with respect to the angular momentum cutoff lmax of the wavefunctions. Whereas previous calculations with lmax=2 yielded very large moments for Cr, Mn and Fe impurities in Nb, these moments are completely suppressed, if higher angular momenta (lmax=3 or 4) are added. A qualitatively similar trend is found for the Mo host; however the reduction of the local moments is more moderate. The present results are in good agreement with the experimental data.