Home > Publications database > Bulk and surface electronic structure of Bi 4 Te 3 from G W calculations and photoemission experiments > print

001     907268
005     20230522125342.0
024 7 _ |a 10.1103/PhysRevMaterials.6.034204
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100 1 _ |a Nabok, Dmytro
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245 _ _ |a Bulk and surface electronic structure of Bi 4 Te 3 from G W calculations and photoemission experiments
260 _ _ |a College Park, MD
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520 _ _ |a We present a combined theoretical and experimental study of the electronic structure of stoichiometric Bi4Te3, a natural superlattice of alternating Bi2Te3 quintuple layers and Bi bilayers. In contrast to the related semiconducting compounds Bi2Te3 and Bi1Te1, density functional theory predicts Bi4Te3 is a semimetal. In this work, we compute the quasiparticle electronic structure of Bi4Te3 in the framework of the GW approximation within many-body perturbation theory. The quasiparticle corrections are found to modify the dispersion of the valence and conduction bands in the vicinity of the Fermi energy, leading to the opening of a small indirect band gap. Based on the analysis of the eigenstates, Bi4Te3 is classified as a dual topological insulator with bulk topological invariants Z2 (1;111) and magnetic mirror Chern number nM=1. The bulk GW results are used to build a Wannier-function-based tight-binding Hamiltonian that is further applied to study the electronic properties of the (111) surface. The comparison with our angle-resolved photoemission measurements shows excellent agreement between the computed and measured surface states and indicates the dual topological nature of Bi4Te3.
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700 1 _ |a Tas, Murat
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700 1 _ |a Kusaka, Shotaro
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700 1 _ |a Durgun, Engin
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700 1 _ |a Friedrich, Christoph
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700 1 _ |a Bihlmayer, Gustav
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700 1 _ |a Blügel, Stefan
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700 1 _ |a Hirahara, Toru
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700 1 _ |a Aguilera, Irene
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773 _ _ |a 10.1103/PhysRevMaterials.6.034204
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856 4 _ |u https://juser.fz-juelich.de/record/907268/files/PhysRevMaterials.6.034204.pdf
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