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arXiv 1209.5896cond-mat.mes-hall
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TlBiSe $_2$类半导体的拓扑电子结构和Weyl半金属

Topological electronic structure and Weyl semimetal in the TlBiSe$_2$ class of semiconductors

Bahadur Singh, Ashutosh Sharma, H. Lin, M. Z. Hasan, R. Prasad, A. Bansil

摘要:

采用从头算密度泛函理论,对铊基III-V-VI $_2$系列三元化合物TlMQ $_2$(M=Bi或Sb,Q=S,Se或Te)的体相和表面电子结构进行了研究.根据奇偶性分析,(111)表面电子结构,预测了TlSbSe $_2$,TlSbTe $_2$,TlBiSe $_2$和TlBiTe $_2$是在PDMATHMM上具有单个Dirac锥的非平凡拓扑绝缘体ABMN点,TlSbS $_2$和TlBiS $_2$是平凡带绝缘体。我们预测的拓扑相位与现有的角度分辨光电子能谱(ARPES)测量,特别是拓扑TlBiSe $_2$和TlBiS $_2$之间的相位变化。此外,我们提出Weyl半金属可以实现在拓扑临界点在TlBi(S $_{1-x}$ Se $_x$)$_2$和TlBi(S $_{1-x}$ Te $_x$)$_2$合金中的Tl-Se(Te)-Bi-S顺序的逐层生长中的反转对称性的破坏,产生六个狄拉克锥沿体能带结构中的$Γ-L$方向为中心。

英文摘要:

We present an analysis of bulk and surface electronic structures of thallium based ternary III-V-VI$_2$ series of compounds TlMQ$_2$, where M=Bi or Sb and Q=S, Se or Te, using the ab initio density functional theory framework. Based on parity analysis and (111) surface electronic structure, we predict TlSbSe$_2$, TlSbTe$_2$, TlBiSe$_2$ and TlBiTe$_2$ to be non-trivial topological insulators with a single Dirac cone at the $Γ$-point, and TlSbS$_2$ and TlBiS$_2$ to be trivial band insulators. Our predicted topological phases agree well with available angle-resolved photoemission spectroscopy (ARPES) measurements, in particular the topological phase changes between TlBiSe$_2$ and TlBiS$_2$. Moreover, we propose that Weyl semimetal can be realized at the topological critical point in TlBi(S$_{1-x}$Se$_x$)$_2$ and TlBi(S$_{1-x}$Te$_x$)$_2$ alloys by breaking the inversion symmetry in the layer by layer growth in the order of Tl-Se(Te)-Bi-S, yielding six Dirac cones centered along the $Γ-L$ directions in the bulk band structure.

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