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

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.

arXiv comment7 pages, 8 figures, including 2 pages and 4 figures for Supplemental Material

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• Prediction of topological superconductivity in 1$T$-TiTe${}_2$ under pressure
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