Topological Insulator to Dirac Semimetal Transition Driven by Sign Change of Spin-Orbit Coupling in Thallium Nitride

TL;DR

This paper predicts a topological phase transition in TlN from a 3D topological insulator with negative spin-orbit coupling to a Dirac semimetal, driven by tuning the sign of spin-orbit coupling via strain or substitution, without symmetry breaking.

Contribution

It demonstrates a novel electronic mechanism for topological phase transition in TlN controlled by the sign change of spin-orbit coupling, distinct from traditional symmetry-breaking methods.

Findings

TlN is a 3D topological insulator with negative spin-orbit coupling.

Sign of spin-orbit coupling can be tuned by strain or chemical substitution.

Transition to a Dirac semimetal with 3D Dirac cones occurs when sign changes.

Abstract

Based on the first-principles calculations, we reveal that TlN, a simple binary compound with Wurtzite structure, is a three-dimensional (3D) topological insulator (TI) with effectively negative spin-orbit coupling $\lambda_{eff} < 0$, which makes it distinguished from other TIs by showing opposite spin-momentum locking effect in its surface states. The sign of $\lambda_{eff}$ depends on the hybridization between N-$2p$ and Tl-$5d$ states, and can be tuned from negative to postive by lattice strain or chemical substitution, which drive the system into a Dirac semimetal with 3D Dirac cones in its bulk states. Such topological phase transition can be realized by electronic mechanism without breaking any crystal symmetry.