Dresden 2026 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 68: Graphene: Electronic structure, excitations, etc. – Poster (joint session O/TT)

TT 68.3: Poster

Mittwoch, 11. März 2026, 18:00–20:00, P2

A tool for folding and unfolding of electronic band structures applying it to graphene and the gold(111)-surface — •Alexander Korn, Nebahat Bulut, and Sibylle Gemming — Institute of Physics, TU Chemnitz, Germany

The electronic band structure is an important property of materials. For comparison with experiments and other studies, as well as for better readability, it is useful to display and analyse the band structure of the primitive cell rather than a supercell. Studying more complex materials with dopants or adatoms is only possible using a supercell instead. Therefore, one must unfold the band structure of the supercell into the primitive cell.

For this purpose, we offer a tool for abinit (www.abinit.org) that can be used to unfold all possible supercells. The unit vectors of the supercell can be stretched and also rotated relative to the unit vectors of the primitive cell. We also offer an additional qualitative tool for band folding that also tracks the origin of the Brillouin zone of each band at each k-point. We provide a practical example of folding and unfolding using the gold(111) surface with sulfur as an adatom.

Keywords: dft; electronic structure; unfolding band structure code; folding band structure code; abinit