Electronic structure, magnetism, and superconductivity of MgCxNi3 - art. no. 100508

The electronic structure of the newly discovered superconducting perovskite MgCNi3 is calculated using the LMTO method. The states near the Fermi ener gy are found to be dominated by Ni-d. The Stoner factor is low while the el ectron-phonon coupling constant is estimated to be about 0.5, which suggest s that the material is a conventional type of superconductor where T-c is n ot affected by magnetic interactions. However, the proximity of the Fermi e nergy to a large peak in the density of states in conjunction with the repo rted nonstoichiometry of the compound has consequences for the stability of the results.