%0 Journal Article
%A Nabok, Dmytro
%A Tas, Murat
%A Kusaka, Shotaro
%A Durgun, Engin
%A Friedrich, Christoph
%A Bihlmayer, Gustav
%A Blügel, Stefan
%A Hirahara, Toru
%A Aguilera, Irene
%T Bulk and surface electronic structure of Bi 4 Te 3 from G W calculations and photoemission experiments
%J Physical review materials
%V 6
%N 3
%@ 2475-9953
%C College Park, MD
%I APS
%M FZJ-2022-01930
%P 034204
%D 2022
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000779841200005
%R 10.1103/PhysRevMaterials.6.034204
%U https://juser.fz-juelich.de/record/907268