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Skutterudites, a class of materials with cage-like crystal structure whichhave received considerable research interest in recent years, are the breedingground of several unusual phenomena such as heavy fermion superconductivity,exciton-mediated superconducting state and Weyl fermions. Here, we predict anew topological insulator in bismuth-based skutterudites, in which the bandsinvolved in the topological band-inversion process are d- and p-orbitals, whichis distinctive with usual topological insulators, for instance in Bi2Se3 andBiTeI the bands involved in the topological band-inversion process are onlyp-orbitals. Due to the present of large d-electronic states, the electronicinteraction in this topological insulator is much stronger than that in otherconventional topological insulators. The stability of the new material isverified by binding energy calculation, phonon modes analysis, and the finitetemperature molecular dynamics simulations. This new material can providenearly zero-resistivity signal current for devices and is expected to beapplied in spintronics devices.

The d-p band-inversion topological insulator in bismuth-based skutterudites