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arXiv · 1409.4534

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

Xian-Lei Sheng·Zhijun Wang·Rui Yu·Hongming Weng·Zhong Fang·Xi Dai
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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.

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Xian-Lei Sheng, Zhijun Wang, Rui Yu, Hongming Weng, Zhong Fang, Xi Dai. 2014-09-16. Topological Insulator to Dirac Semimetal Transition Driven by Sign Change of Spin-Orbit Coupling in Thallium Nitride. https://doi.org/10.1103/physrevb.90.245308

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