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We have investigated electronic structures of a newly discoveredantiperovskite superconductor MgCNi$_3$ and related compounds MgBNi$_3$ andMgNNi$_3$. In MgCNi$_3$, a peak of very narrow and high density of states islocated just below $\rm E_F$, which corresponds to the $\pi^*$ antibondingstate of Ni-3d and C-$2p$ but with the predominant Ni-3d character. Theprominent nesting feature is observed in the $\Gamma$-centered electron Fermisurface of an octahedron-cage-like shape that originates from the 19th band.The estimated superconducting parameters based on the simple rigid-ionapproximation are in reasonable agreement with experiment, suggesting that thesuperconductivity in MgCNi$_3$ is described well by the conventional phononmechanism.Comment: 5 pages, 5 figure

physical review. b, condensed matter

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Electronic structures of antiperovskite superconductorsMgXNi3(X=B…