We have studied the electronic structure of three-dimensional
transition-metal–MgB2 alloys, Mg0.97TM0.03B2, (TM
= Sc,
Ti, V, Cr Mn, Fe, Co, Ni, Cu, Zn) using the Korringa–Kohn–Rostoker
coherent-potential approximation method in the atomic-sphere approximation.
For unpolarized calculations, our results for Mg0.97TM0.03B2 alloys are similar to
that of 3d impurities in other s and s–p metals. In particular, the local densities of
states (DOS) associated with the 3d impurities are similar to our earlier
work on 3d impurities in bulk Al (Singh P P 1991 Phys. Rev. B 43 3975;
Singh P P 1991 J. Phys.: Condens. Matter3 3285). For spin-polarized
calculations, we find only the alloys of V, Cr, Mn, Fe and Co with MgB2
to be magnetic of all the 3d elements. We also find that Cr and Mn in
MgB2 have a relatively large local magnetic moment of 2.43 and 2.87μB,
respectively. We have used the unpolarized, self-consistent potentials
of Mg0.97TM0.03B2 alloys, obtained within the coherent-potential
approximation, to calculate the electron–phonon coupling constant λ using
the Gaspari–Gyorffy formalism and the superconducting transition temperature
Tc
using the Allen–Dynes equation. We find that the calculated
Tc
is lowest for Mg0.97Cr0.03B2 and highest for Mg0.97Zn0.03B2, in
qualitative agreement with experiment. The calculated trend in variation of
Tc from
Mn to Zn is also similar to the available experimental data. Our analysis of the variation
in Tc,
in terms of the DOS and the spectral function along the Γ to A
direction, shows the variation to be an interplay between the total DOS at
the Fermi energy and the creation/removal of states along the Γ to A
direction (Singh P P 2002 Preprint cond-mat/0201093).