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Optical properties of the antiperovskite superconductor MgCNi3

The optical properties of the antiperovskite superconductor MgCNi3 have been calculated using the full-potential linearized augmented-plane-wave method within the generalized gradient approximation scheme for the exchange–correlation potential. In order to fully elucidate the optical properties of MgCNi3, the dielectric function ε(ω), the reflectivity R(ω), the optical absorption coefficient I(ω), the optical conductivity σ(ω), the energy-loss function L(ω), the refractive index n(ω) as well as the extinction coefficient k(ω) were calculated. The prominent features in the spectra of the optical parameters are discussed.