The electronic structure of the newly discovered superconducting perovskite MgCNi3 is calculated using the LMTO and KKR methods. 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 0.7, 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 non-stoichiometry of the compound, has consequences for the stability of the results.
@article{arxiv.cond-mat/0105349,
title = {Electronic structure, magnetism and superconductivity of MgCNi$_{3}$},
author = {S. B. Dugdale and T. Jarlborg},
journal= {arXiv preprint arXiv:cond-mat/0105349},
year = {2009}
}