Electronic structures of antiperovskite superconductor MgCNi3 and related compounds

Abstract

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 Ef comes from Ni 3d states which are hybridized with C 2p states. The DOS at Ef is varied substantially by the hole or electron doping due to the very high and narrow DOS peak located just below Ef- We have also explored electronic structures of C-site and Mgsite doped MgCNi3 systems, and described the superconductivity in terms of the conventional phonon mechanism. © 2002 The Physical Society of Japan.