Electronic structures of antiperovskite superconductors: MgXNi${}_3$ (X=B,C,N)

Abstract

We have investigated electronic structures of a newly discovered antiperovskite superconductor MgCNi${}_3$ and related compounds MgBNi${}_3$ and MgNNi${}_3$. In MgCNi${}_3$, a peak of very narrow and high density of states is located just below ${\mathrm{E}}_{\mathrm{F}}$, which corresponds to the ${\pi }^{\ast }$ antibonding state of Ni-3d and C-$2p$ but with the predominant Ni-3d character. The prominent nesting feature is observed in the $\Gamma$-centered electron Fermi surface of an octahedron-cage-like shape that originates from the 19th band. The estimated superconducting parameters based on the simple rigid-ion approximation are in reasonable agreement with experiment, suggesting that the superconductivity in MgCNi${}_3$ is described well by the conventional phonon mechanism.

5 pages, 5 figures

References in corpus (3)

• Electronic structure, magnetism and superconductivity of MgCNi${}_3$
• Normal state resistivity, upper critical field and Hall effect in superconducting perovskite $MgCN{i}_3$
• The suppression of superconductivity in MgCNi3 by Ni-site doping

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