The discussion focuses on calculating the band structure of two-dimensional ribbons, specifically graphene and silicene nanoribbons, using the tight binding method. Participants seek references and methodologies for this calculation, exploring both theoretical and practical aspects.
Participants generally agree on the importance of defining the nanoribbon's characteristics for band structure calculations, but there are no settled conclusions on the best methods or resources to use.
The discussion does not resolve the effectiveness of the tight binding method versus DFT or the completeness of the provided reference. Assumptions about the applicability of the methods discussed remain unexamined.
Researchers and students interested in condensed matter physics, materials science, and computational methods for electronic structure calculations may find this discussion relevant.
Yes. Of course. I am looking a very comprehensive tutorial for obtaining electronic structures using full analytical methods.azdmr said:When calculating the band structure of graphene you assume it's infinite in extent through the Bloch Theorem. Decide how wide you want the nanoribbon to be and whether you want armchair or zigzag edges. It may be easier to work out some DFT code.