Electronic Structures of Antiperovskite Superconductor MgCNi₃ and Related Compounds

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Electronic structure of a newly discovered antiperovskite superconductor MgCNi₃ is investigated by using the LMTO band method. The main contribution to the density of states (DOS) at the Fermi energy E F comes from Ni 3d states which are hybridized with C 2p states. The DOS at E F is varied substantially by the hole or electron doping due to the very high and narrow DOS peak located just below E F. We have also explored electronic structures of C-site and Mg-site doped MgCNi₃ systems, and described the superconductivity in terms of the conventional phonon mechanism.