Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes
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...
Збережено в:
| Дата: | 2014 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2014
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| Назва видання: | Functional Materials |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120487 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | 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 to describe the so-called effectively unpaired electrons (EUE) in giant many-electron systems by using even uncomplicated hardware. The average EUE occupancy is interpreted as a counterpart of the order parameter reflecting a hidden antiferromagnetic structure of the strongly correlated system. We illustrate the developed method by analyzing EUE for several model problems (nanoflakes and nanoribbons) mimicking the graphene-based materials. |
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