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005     20250203133210.0
024 7 _ |a 10.1103/PhysRevMaterials.8.084204
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024 7 _ |a 10.34734/FZJ-2024-05736
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100 1 _ |a Zsurka, Eduárd
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245 _ _ |a Low-energy modeling of three-dimensional topological insulator nanostructures
260 _ _ |a College Park, MD
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520 _ _ |a We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band k·p bulk model Hamiltonian for the Bi2⁢Se3 family of topological insulators, we derive new parameter sets for Bi2⁢Se3, Bi2⁢Te3, and Sb2⁢Te3. We consider a fitting strategy applied to ab initio band structures around the Γ point that ensures a quantitatively accurate description of the low-energy bulk and surface states while avoiding the appearance of unphysical low-energy states at higher momenta, something that is not guaranteed by the commonly considered perturbative approach. We analyze the effects that arise in the low-energy spectrum of topological surface states due to band anisotropy and electron-hole asymmetry, yielding Dirac surface states that naturally localize on different side facets. In the thin-film limit, when surface states hybridize through the bulk, we resort to a thin-film model and derive thickness-dependent model parameters from ab initio calculations that show good agreement with experimentally resolved band structures, unlike the bulk model that neglects relevant many-body effects in this regime. Our versatile modeling approach offers a reliable starting point for accurate simulations of realistic topological material-based nanoelectronic devices.
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700 1 _ |a Wang, Cheng
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700 1 _ |a Legendre, Julian
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700 1 _ |a Di Miceli, Daniele
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700 1 _ |a Serra, Llorenç
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700 1 _ |a Grützmacher, Detlev
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700 1 _ |a Schmidt, Thomas L.
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700 1 _ |a Rüssmann, Philipp
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700 1 _ |a Moors, Kristof
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773 _ _ |a 10.1103/PhysRevMaterials.8.084204
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