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arXiv · 2001.08283

Engineering Weyl phases and nonlinear Hall effects in T$_d$-MoTe$_2$

Sobhit Singh·Jinwoong Kim·Karin M. Rabe·David Vanderbilt
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Abstract

MoTe$_2$ has recently attracted much attention due to the observation of pressure-induced superconductivity, exotic topological phase transitions, and nonlinear quantum effects. However, there has been debate on the intriguing structural phase transitions among various observed phases of MoTe$_2$, and their connection to the underlying topological electronic properties. In this work, by means of density-functional theory (DFT+U) calculations, we investigate the structural phase transition between the polar T$_d$ and nonpolar 1T$'$ phases of MoTe$_2$ in reference to a hypothetical high-symmetry T$_0$ phase that exhibits higher-order topological features. In the T$_d$ phase we obtain a total of 12 Weyl points, which can be created/annihilated, dynamically manipulated, and switched by tuning a polar phonon mode. We also report the existence of a tunable nonlinear Hall effect in T$_d$-MoTe$_2$, and propose the use of this effect as a probe for the detection of polarity orientation in polar (semi)metals. By studying the role of dimensionality, we identify a configuration in which a nonlinear surface response current emerges. The potential technological applications of the tunable Weyl phase and the nonlinear Hall effect are discussed.

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Sobhit Singh, Jinwoong Kim, Karin M. Rabe, David Vanderbilt. 2020-07-21. Engineering Weyl phases and nonlinear Hall effects in T$_d$-MoTe$_2$. https://doi.org/10.1103/physrevlett.125.046402

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