Bulk and surface electronic structure of Bi$_4$Te$_3$ from $GW$ calculations and photoemission experiments

التفاصيل البيبلوغرافية
العنوان: Bulk and surface electronic structure of Bi$_4$Te$_3$ from $GW$ calculations and photoemission experiments
المؤلفون: Nabok, Dmitrii, Tas, Murat, Kusaka, Shotaro, Durgun, Engin, Friedrich, Christoph, Bihlmayer, Gustav, Blügel, Stefan, Hirahara, Toru, Aguilera, Irene
المصدر: Phys. Rev. Materials 6, 034204 (2022)
سنة النشر: 2022
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: We present a combined theoretical and experimental study of the electronic structure of stoichiometric Bi$_4$Te$_3$, a natural superlattice of alternating Bi$_2$Te$_3$ quintuple layers and Bi bilayers. In contrast to the related semiconducting compounds Bi$_2$Te$_3$ and Bi$_1$Te$_1$, density functional theory predicts Bi$_4$Te$_3$ to be a semimetal. In this work, we compute the quasiparticle electronic structure of Bi$_4$Te$_3$ 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, Bi$_4$Te$_3$ is classified as a dual topological insulator with bulk topological invariants $\mathbb{Z}_2$ (1;111) and magnetic mirror Chern number $n_M=1$. The bulk $GW$ 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 Bi$_4$Te$_3$.
نوع الوثيقة: Working Paper
DOI: 10.1103/PhysRevMaterials.6.034204
URL الوصول: http://arxiv.org/abs/2204.08856
رقم الأكسشن: edsarx.2204.08856
قاعدة البيانات: arXiv
الوصف
DOI:10.1103/PhysRevMaterials.6.034204