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...
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| Опубліковано в: : | Functional Materials |
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| Дата: | 2014 |
| Автор: | |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2014
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| Теми: | |
| Онлайн доступ: | https://nasplib.isofts.kiev.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| _version_ | 1862718405666144256 |
|---|---|
| author | Luzanov, A.V. |
| author_facet | Luzanov, A.V. |
| citation_txt | 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. |
| collection | DSpace DC |
| container_title | Functional Materials |
| description | 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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| first_indexed | 2025-12-07T18:14:54Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-120487 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-12-07T18:14:54Z |
| publishDate | 2014 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | Luzanov, A.V. 2017-06-12T08:09:02Z 2017-06-12T08:09:02Z 2014 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. 1027-5495 DOI: dx.doi.org/10.15407/fm21.04.437 https://nasplib.isofts.kiev.ua/handle/123456789/120487 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. en НТК «Інститут монокристалів» НАН України Functional Materials Modeling and simulation Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes Article published earlier |
| spellingShingle | Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes Luzanov, A.V. Modeling and simulation |
| title | Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes |
| title_full | Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes |
| title_fullStr | Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes |
| title_full_unstemmed | Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes |
| title_short | Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes |
| title_sort | effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/120487 |
| work_keys_str_mv | AT luzanovav effectivelyunpairedelectronsinbipartitelatticeswithinthegeneralizedtightbindingapproximationapplicationtographenenanoflakes |