Title: Advanced tight-binding descriptions of graphene
Other Titles: Beschreibung von Graphene in erweiterter tight-binding Approximation
Language: English
Authors: Reiter, Rafael 
Qualification level: Diploma
Advisor: Burgdörfer, Joachim 
Assisting Advisor: Libisch, Florian 
Issue Date: 2014
Number of Pages: 73
Qualification level: Diploma
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.
Keywords: Graphene; Tight-Binding
Graphene; T ight-Binding
URI: https://resolver.obvsg.at/urn:nbn:at:at-ubtuw:1-71155
Library ID: AC12047268
Organisation: E136 - Institut für Theoretische Physik 
Publication Type: Thesis
Appears in Collections:Thesis

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