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

Skutterudites, a class of materials with cage-like crystal structure which have received considerable research interest in recent years, are the breeding ground of several unusual phenomena such as heavy fermion superconductivity, exciton-mediated superconducting state and Weyl fermions. Here, we predict a new topological insulator in bismuth-based skutterudites, in which the bands involved in the topological band-inversion process are d- and p-orbitals, which is distinctive with usual topological insulators, for instance in Bi2Se3 and BiTeI the bands involved in the topological band-inversion process are only p-orbitals. Due to the present of large d-electronic states, the electronic interaction in this topological insulator is much stronger than that in other conventional topological insulators. The stability of the new material is verified by binding energy calculation, phonon modes analysis, and the finite temperature molecular dynamics simulations. This new material can provide nearly zero-resistivity signal current for devices and is expected to be applied in spintronics devices.