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 pr...

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Published in:Scientific reports 2014-05, Vol.4 (1), p.5131-5131, Article 5131
Main Authors: Yang, Ming, Liu, Wu-Ming
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Language:English
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119/118
639/301/119/995
639/766/119/2792
Bismuth
Condensed matter physics
Crystal structure
Energy
Humanities and Social Sciences
multidisciplinary
Phase transitions
Physics
Science
Simulation
Temperature effects
Thermodynamics
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description 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 Bi 2 Se 3 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.
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subjects 119/118
639/301/119/995
639/766/119/2792
Bismuth
Condensed matter physics
Crystal structure
Energy
Humanities and Social Sciences
multidisciplinary
Phase transitions
Physics
Science
Simulation
Temperature effects
Thermodynamics
title The d-p band-inversion topological insulator in bismuth-based skutterudites
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