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Setescak, Christoph Stephen ; Aguilera, Irene ; Weindl, Adrian ; Kronseder, Matthias ; Donarini, Andrea ; Giessibl, Franz J.

Probing the electronic structure at the boundary of topological insulators in the Bi2⁢Se3 family by combined scanning tunneling and atomic force microscopy

Setescak, Christoph Stephen , Aguilera, Irene, Weindl, Adrian , Kronseder, Matthias , Donarini, Andrea and Giessibl, Franz J. (2025) Probing the electronic structure at the boundary of topological insulators in the Bi2⁢Se3 family by combined scanning tunneling and atomic force microscopy. Physical Review B 111, p. 165305.

Date of publication of this fulltext: 06 May 2025 07:03
Article
DOI to cite this document: 10.5283/epub.76642


Abstract

We develop a numerical scheme for the calculation of tunneling current I and differential conductance dI/dV of metal- and CO-terminated STM tips on the topological insulators Bi2Se3, Bi2Te2Se as well as Bi2Te3, and find excellent agreement with experiment. The calculation is an application of Chen's derivative rule, whereby the Bloch functions are obtained from Wannier-interpolated tight-binding ...

We develop a numerical scheme for the calculation of tunneling current I and differential conductance dI/dV of metal- and CO-terminated STM tips on the topological insulators Bi2Se3, Bi2Te2Se as well as Bi2Te3, and find excellent agreement with experiment. The calculation is an application of Chen's derivative rule, whereby the Bloch functions are obtained from Wannier-interpolated tight-binding Hamiltonians and maximally localized Wannier functions from first-principle DFT+GW calculations. We observe signatures of the topological boundary modes, their hybridization with bulk bands, Van Hove singularities of the bulk bands, and characterize the orbital character of theses electronic modes using the high spatial resolution of STM and AFM. Bare DFT calculations are insufficient to explain the experimental data, which are instead accurately reproduced by many-body-corrected GW calculations.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitlePhysical Review B
Publisher:American Physical Society (APS)
Open Access Type:Other
Volume:111
Page Range:p. 165305
Date28 April 2025
InstitutionsPhysics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Milena Grifoni
Physics > Institute of Experimental and Applied Physics > Chair Professor Giessibl > Group Franz J. Giessibl
Projects
Funded by: Deutsche Forschungsgemeinschaft (DFG) (314695032)
Identification Number
ValueType
10.1103/PhysRevB.111.165305DOI
KeywordsBand gap, Local density of states, Surface states, Topological materials, van Hove singularity, Atomic force microscopy, Density functional theory, GW method, Noncontact atomic force microscopy, Scanning tunneling microscopy, Scanning tunneling spectroscopy, Tight-binding model, Wannier function methods
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-766424
Item ID76642

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