Bulk and surface electronic structure of BiTe from calculations and photoemission experiments
arXiv:2204.08856 · doi:10.1103/PhysRevMaterials.6.034204
Abstract
We present a combined theoretical and experimental study of the electronic structure of stoichiometric BiTe, a natural superlattice of alternating BiTe quintuple layers and Bi bilayers. In contrast to the related semiconducting compounds BiTe and BiTe, density functional theory predicts BiTe to be a semimetal. In this work, we compute the quasiparticle electronic structure of BiTe in the framework of the 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, BiTe is classified as a dual topological insulator with bulk topological invariants (1;111) and magnetic mirror Chern number . The bulk results are used to build a Wannier-functions 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 BiTe.
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