Topological electronic structure and Weyl semimetal in the TlBiSe 2 class of semiconductors
作者： Bahadur Singh , Ashutosh Sharma , H. Lin , M. Z. Hasan , R. Prasad
DOI: 10.1103/PHYSREVB.86.115208
关键词: Electronic band structure 、 Topological insulator 、 Electronic structure 、 Point reflection 、 Topology 、 Physics 、 Weyl semimetal 、 Angle-resolved photoemission spectroscopy 、 Density functional theory 、 Quantum mechanics 、 Condensed matter physics 、 Critical point (thermodynamics)
摘要: We present an analysis of bulk and surface electronic structures thallium based ternary III-V-VI$_2$ series compounds TlMQ$_2$, where M=Bi or Sb Q=S, Se Te, using the ab initio density functional theory framework. Based on parity (111) structure, we predict TlSbSe$_2$, TlSbTe$_2$, TlBiSe$_2$ TlBiTe$_2$ to be non-trivial topological insulators with a single Dirac cone at $\Gamma$-point, TlSbS$_2$ TlBiS$_2$ trivial band insulators. Our predicted phases agree well available angle-resolved photoemission spectroscopy (ARPES) measurements, in particular phase changes between TlBiS$_2$. Moreover, propose that Weyl semimetal can realized critical point TlBi(S$_{1-x}$Se$_x$)$_2$ TlBi(S$_{1-x}$Te$_x$)$_2$ alloys by breaking inversion symmetry layer growth order Tl-Se(Te)-Bi-S, yielding six cones centered along $\Gamma-L$ directions structure.
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