The influence of replacing Se by Te on electronic structure and optical properties of Tl<sub>4</sub>PbX<sub>3</sub>(X = Se or Te): experimental and theoretical investigations

Reshak, A.H.; Alahmed, Z. A.; Barchij, I. E.; Sabov, M. Yu.; Pluciński, K.J.; Kityk, I.V.; Fedorchuk, A.O.

doi:10.1039/c5ra20956k

Cited by 6 publications

(1 citation statement)

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“…Tl 4 PbSe 3 [79] is an air-stable narrow-gap semiconductor which crystallizes in SG 130 (along with several other thallium tetrel chalcogenides and thallium chalcohalides), and has been studied recently for possible thermoelectric applications [80]. Its band structure is shown in Fig.…”

Section: Materials Example: Tl4pbse3mentioning

confidence: 99%

Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

Hirschmann,

Leonhardt,

Kilic

et al. 2021

Preprint

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We study the occurrence of symmetry-enforced topological band crossings in tetragonal crystals with strong spin-orbit coupling. By computing the momentum dependence of the symmetry eigenvalues and the global band topology in the entire Brillouin zone, we determine all symmetryenforced band crossings in tetragonal space groups. In particular, we classify all Dirac and Weyl degeneracies on points, lines, and planes, and find a rich variety of topological degeneracies. This includes, among others, double Weyl points, fourfold-double Weyl points, fourfold-quadruple Weyl points, Weyl and Dirac nodal lines, as well as topological nodal planes. For the space groups with symmetry-enforced Weyl points, we determine the minimal number of Weyl points for a given band pair and, remarkably, find that materials in space groups 119 and 120 can have band pairs with only two Weyl points in the entire Brillouin zone. This simplifies the topological responses, which would be useful for device applications. Using the classification of symmetry-enforced band crossings, we perform an extensive database search for candidate materials with tetragonal space groups. Notably, we find that Ba5In4Bi5 and NaSn5 exhibit twofold and fourfold Weyl nodal lines, respectively, which cross the Fermi energy. Hf3Sb and Cs2Tl3 have band pairs with few number of Weyl points near the Fermi energy. Furthermore, we show that Ba3Sn2 has Weyl points with an accordion dispersion and topological nodal planes, while AuBr and Tl4PbSe3 possess Dirac points with hourglass dispersions. For each of these candidate materials we present the ab-initio band structures and discuss possible experimental signatures of the nontrivial band topology.

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Section: Materials Example: Tl4pbse3mentioning

confidence: 99%

Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

Hirschmann,

Leonhardt,

Kilic

et al. 2021

Preprint

View full text Add to dashboard Cite

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New p-type sp-based half-Heusler compounds LiBaX(X = Si, Ge) for spintronics and thermoelectricity via ab-initio calculations

et al. 2021

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Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

Hirschmann

Leonhardt

Kilic

et al. 2021

Phys. Rev. Materials

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The influence of replacing Se by Te on electronic structure and optical properties of Tl₄PbX₃(X = Se or Te): experimental and theoretical investigations

Abstract: The energy band structure, electronic charge density and optical features of Tl4PbSe3 and Tl4PbTe3 single crystals were studied within a framework of the recently modified Becke–Johnson potential (mBJ).

Cited by 6 publications

References 28 publications

Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

New p-type sp-based half-Heusler compounds LiBaX(X = Si, Ge) for spintronics and thermoelectricity via ab-initio calculations

Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

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The influence of replacing Se by Te on electronic structure and optical properties of Tl4PbX3(X = Se or Te): experimental and theoretical investigations

Abstract: The energy band structure, electronic charge density and optical features of Tl4PbSe3 and Tl4PbTe3 single crystals were studied within a framework of the recently modified Becke–Johnson potential (mBJ).

Cited by 6 publications

References 28 publications

Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

New p-type sp-based half-Heusler compounds LiBaX(X = Si, Ge) for spintronics and thermoelectricity via ab-initio calculations

Symmetry-enforced band crossings in tetragonal materials: Dirac and Weyl degeneracies on points, lines, and planes

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The influence of replacing Se by Te on electronic structure and optical properties of Tl₄PbX₃(X = Se or Te): experimental and theoretical investigations