2012
DOI: 10.1103/physrevb.86.115208
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Topological electronic structure and Weyl semimetal in the TlBiSe2class of semiconductors

Abstract: We present an analysis of bulk and surface electronic structures of thallium based ternary III-V-VI2 series of compounds TlMQ2, 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 TlSbSe2, TlSbTe2, TlBiSe2 and TlBiTe2 to be non-trivial topological insulators with a single Dirac cone at the Γ-point, and TlSbS2 and TlBiS2 to be trivial band insulators. Our predicted topological phases agree well w… Show more

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Cited by 157 publications
(168 citation statements)
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“…158) The Weyl semimetal phase is also conceivable in a TR symmetric system with broken inversion symmetry, and it was proposed that such a phase may be achieved by breaking the inversion symmetry through elaborate multilayer structures using HgTe/CdTe 159) or the TlBi(S 1Àx Se x ) 2 system at the topological phase transition point. 160) …”
Section: Topological Semimetalmentioning
confidence: 99%
“…158) The Weyl semimetal phase is also conceivable in a TR symmetric system with broken inversion symmetry, and it was proposed that such a phase may be achieved by breaking the inversion symmetry through elaborate multilayer structures using HgTe/CdTe 159) or the TlBi(S 1Àx Se x ) 2 system at the topological phase transition point. 160) …”
Section: Topological Semimetalmentioning
confidence: 99%
“…Weyl and 3D Dirac semimetal phases have been predicted in a variety of existing or tailored systems as follows: (i) Pyrochlore iridates could host 24 Weyl nodes through the interplay of SOC and strong electron correlations (Wan et al 2011); (ii) Ferromagnetic HgCr2Se4 spinel with nodes protected by C4 point group symmetry (Xu, Weng, et al 2011;); (iii) Crystalline Cd3As2 (Wang, Weng, et al 2013) and A3Bi (A = Na, K, Rb) (Wang, Sun, et al 2012); (iv) β-cristobalite BiO2; (Young et al 2012) (v) strained Hg1-x-yCdxMnyTe under magnetic field (Bulmash, Liu, and Qi 2014); (vi) TlBiSe2 (Singh et al 2012); (vii) Heterostructure of magnetically doped 3D TI and normal insulator (Burkov and Balents 2011b); and, (viii) A superlattice of alternating layers with odd and even parity orbitals. Experimentally realized 3D Dirac semimetals so far are Cd3As2 Borisenko et al 2014;Ali et al 2014) and Na3Bi .…”
Section: Ivh Weyl and 3d Dirac Semimetalsmentioning
confidence: 99%
“…Many theoretical proposals exist for realizing Weyl semimetals that possess interesting physical properties, such as discontinuous Fermi arcs and negative magnetoresistance due to the chiral anomaly. 4,[6][7][8][9][10][19][20][21][22][23][24][25][26][27][28][29]31,32,34 A Weyl node with definite chirality is associated with the Berry curvature and may be thought of as realizations of magnetic monopoles in momentum space.…”
Section: Introductionmentioning
confidence: 99%