Origin of Middle-Infrared Peaks in Cerium Compounds

Abstract

We have demonstrated that the middle-infrared (mid-IR) peaks in the optical conductivity spectra of Ce$X_3$ ($X$ = Pd, Sn, In) can be explained by first-principle band structure calculation with the spin-orbit interaction. The mid-IR peak shapes in these materials are not identical to one another: CePd$_3$, CeSn$_3$, and CeIn$_3$ have a triple-peak structure, double-peak structure and broad single-peak structure, respectively. These peaks can be theoretically explained by the optical transition from the occupied state to the spin-orbit splitted Ce $4f$ state. This result indicates that the mid-IR peaks originate from the simple band picture with the Ce $4f$ state near the Fermi level, not from the conventional cf hybridization gap based on the periodic Anderson model.