The lattice distortion-induced topological insulating phase in bulk HgTe from first-principles

A series of calculations are carried out to investigate the electronic band structure of bulk HgTe strained in ab-plane with the assumption of the relaxed-volume and the constant-volume by means of the full potential linearized augmented plane-wave method. Our results show that there is a topological insulating phase induced by the lattice distortions, which is in agreement with previous theoretical and experimental results. Importantly, the distortion-induced band gap is larger than 0.3 eV in either expansion or compression in ab-plane. It is indicated that the bulk HgTe under proper lattice distortions would be possibly made the room temperature application for spintronic devices with low energy consumption.

► The electronic band structures of bulk HgTe strained in ab-plane are investigated. ► There is a topological insulating phase induced by the lattice distortions. ► The distortion-induced band gap is larger than 0.3 eV (equivalent to 3600 K). ► HgTe under proper lattice distortions would be applied to the spintronic devices.