Noncentrosymmetric Weyl phase and topological phase transition in bulk MoTe

Ideal topological materials are those stable materials with less nontrivial band crossing near the Fermi surface and a long Fermi arc. By means of first-principles calculations, here we present that the 3D monochalcogenide molybdenum telluride ( Pm -MoTe) without an inversion center shows a type-II...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-10, Vol.23 (4), p.23196-2322
Main Authors: Wu, Jia-Fang, Ke, Sha-Sha, Guo, Yong, Zhang, Huai-Wu, Lü, Hai-Feng
Format: Article
Language:English
Subjects:
Brillouin zones
Fermi surfaces
First principles
Phase transitions
Spin-orbit interactions
Symmetry
Tellurides
Topology
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Summary:Ideal topological materials are those stable materials with less nontrivial band crossing near the Fermi surface and a long Fermi arc. By means of first-principles calculations, here we present that the 3D monochalcogenide molybdenum telluride ( Pm -MoTe) without an inversion center shows a type-II Weyl semimetal (WSM) phase which cannot checked by symmetry index method. A total of eight Weyl points (WPs) are found in different quadrants of the Brillouin zone (BZ) of Pm -MoTe, which guarantee a long Fermi arc. The WSM phase is robust against the spin-orbit coupling (SOC) effect because of mirror symmetry and time reversal symmetry. It is also found that a topological phase transition can be tuned by strain. For different types of strain, the number of WPs can be effectively modulated to a minimum number, and their energies could be closer to Fermi level. These findings propose a promising material candidate that partly satisfies the ideal WSM criteria and extends the potential applications of the tunable topological phase. Pm -MoTe without inversion centers is a Type-II Weyl semimetal with eight Weyl points, which can transition to compensation semimetal under strain.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp02793j