Electronic structure, magnetism, and superconductivity of MgC x Ni 3

The electronic structure of the newly discovered superconducting perovskite MgCNi3 is calculated using the LMTO method. The states near the Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while the electron-phonon coupling constant is estimated to be about 0.5, which suggests that the material is a conventional type of superconductor where Tc is not affected by magnetic interactions. However, the proximity of the Fermi energy to a large peak in the density of states in conjunction with the reported nonstoichiometry of the compound has consequences for the stability of the results.