Employing ab initio electronic structure calculations, we predict that trigonal tellurium consisting of weakly interacting helical chains undergoes a trivial insulator to strong topological insulator (metal) transition under shear (hydrostatic or uniaxial) strain. The transition is demonstrated by examining the strain evolution of the band structure, the topological Z2 invariant and the concomitant band inversion. The underlying mechanism is the depopulation of the lone-pair orbitals associated with the valence band via proper strain engineering. Thus, Te becomes the prototype of a novel family of chiral-based three-dimensional topological insulators with important implications in spintronics, magneto-optics, and thermoelectrics.
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy