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Title: Quasiparticle and excitonic properties of monolayer 1T′ WTe2 within many-body perturbation theory
In the monolayer limit, 1⁢𝑇′ WTe2 is a two-dimensional topological insulator exhibiting the quantum spin Hall effect and is believed to host an excitonic insulator ground state. However, theoretical analysis of this system is complicated by the difficulty of obtaining descriptions of the single-quasiparticle band structure consistent with experimental measurement within conventional first-principles techniques. Previous band-structure calculations using the Perdew-Burke-Ernzerhof functional and a one-shot 𝐺⁢𝑊 approximation result in a semimetallic band structure, while calculations with hybrid functionals appear to open a band gap. Here, we demonstrate that self-consistently updating wave functions within a static 𝐺⁢𝑊 approximation (static COHSEX) can reproduce the insulating band structure experimentally observed by angle-resolved photoemission spectroscopy without resorting to mechanisms beyond the quasiparticle picture. Finally, a finite-momentum Bethe-Salpeter equation calculation on top of self-consistent 𝐺⁢𝑊 results in negative exciton excitation energies, leaving open the possibility of excitonic instability in 1⁢𝑇′ monolayer WTe2.  more » « less
Award ID(s):
2114081
NSF-PAR ID:
10539760
Author(s) / Creator(s):
; ; ; ;
Publisher / Repository:
Physical Review B
Date Published:
Journal Name:
Physical Review B
Volume:
110
Issue:
7
ISSN:
2469-9950
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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