This title appears in the Scientific Report :
2019
Please use the identifier:
http://hdl.handle.net/2128/23188 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.100.155147 in citations.
Many-body corrected tight-binding Hamiltonians for an accurate quasiparticle description of topological insulators of the Bi 2 Se 3 family
Many-body corrected tight-binding Hamiltonians for an accurate quasiparticle description of topological insulators of the Bi 2 Se 3 family
We generate many-body corrected tight-binding Hamiltonians for topological insulators of the Bi2Se3 family. To this end, we use ab initio calculated parameters extracted from GW calculations, thus capturing many-body exchange and correlation effects, in contrast to previous tight-binding models. We...
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Personal Name(s): | Aguilera, Irene (Corresponding author) |
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Friedrich, Christoph / Blügel, Stefan | |
Contributing Institute: |
JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 Photovoltaik; IEK-5 Quanten-Theorie der Materialien; IAS-1 |
Published in: | Physical Review B Physical review / B, 100 100 (2019 2019) 15 15, S. 155147 155147 |
Imprint: |
Woodbury, NY
Inst.
2019
|
DOI: |
10.1103/PhysRevB.100.155147 |
Document Type: |
Journal Article |
Research Program: |
Magnetic Anisotropy of Metallic Layered Systems and Nanostructures Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.100.155147 in citations.
We generate many-body corrected tight-binding Hamiltonians for topological insulators of the Bi2Se3 family. To this end, we use ab initio calculated parameters extracted from GW calculations, thus capturing many-body exchange and correlation effects, in contrast to previous tight-binding models. We investigate the effect of many-body renormalizations on the electronic structure of bulk and surface states of semi-infinite systems as well as thin films of these materials. It is shown that the GW self-energy correction brings about profound changes not only in the band-gap values but also in the band dispersion around the inverted gaps with respect to standard density-functional theory (DFT). These changes substantially improve the agreement with experiment. We discuss the strong renormalization effect as being a result of the characteristic overestimation of inverted gaps by standard approximations of DFT (opposite to the underestimation of gaps in topologically trivial materials). In particular, we analyze the consequences that these renormalizations have on the dispersions of the topological surface states and on the surface resonances. For reference, the tight-binding Hamiltonians are provided in the Supplemental Material [30]. |