<div class="csl-bib-body">
<div class="csl-entry">Reiter, R. (2014). <i>Advanced tight-binding descriptions of graphene</i> [Diploma Thesis, Technische Universität Wien]. reposiTUm. https://doi.org/10.34726/hss.2014.25126</div>
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dc.identifier.uri
https://doi.org/10.34726/hss.2014.25126
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/8346
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dc.description
Abweichender Titel laut Übersetzung der Verfasserin/des Verfassers
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dc.description.abstract
Quantitatively accurate tight-binding parameters can be created from DFT band structures using Maximally Localized Wannier Functions, faster and for more complex materials than with fitting procedures. We propose a tight-binding parameter building block system for graphene that encapsulates defects like edges and missing atoms for reuse in bigger structures. We illustrate the concept for graphene nanoribbons. Towards a tight-binding description of the graphene-Ni interface, we show that Wannier orbitals can accurately reproduce the complicated band structure of a graphene-Ni slab. Additionally, we explore methods to extract tight-binding parameters from high-level quantum chemistry calculations and calculate Hartree-Fock expectation values of natural orbitals of acenes.
en
dc.language
English
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dc.language.iso
en
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dc.rights.uri
http://rightsstatements.org/vocab/InC/1.0/
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dc.subject
Graphene
de
dc.subject
Tight-Binding
de
dc.subject
Graphene
en
dc.subject
T ight-Binding
en
dc.title
Advanced tight-binding descriptions of graphene
en
dc.title.alternative
Beschreibung von Graphene in erweiterter tight-binding Approximation