Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes

• Published in: Functional Materials
• Date: 2014
• Main Author: Luzanov, A.V.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2014
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120487
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes / A.V. Luzanov // Functional Materials. — 2014. — Т. 21, № 4. — С. 437-447. — Бібліогр.: 61 назв. — англ.

A semiempirical technique is proposed for bipartite structures (lattice-like systems with two interpenetrating sublattices). For such systems, the corresponding one-electron tight-binding model can be easily modified to include electron correlation effects, although in a rough manner. It allows one...