Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Effectively unpaired electrons in bipartite lattices within the generalized tight-binding approximation: application to graphene nanoflakes
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| Creator |
Luzanov, A.V.
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| Subject |
Modeling and simulation
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| 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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| Date |
2017-06-12T08:09:02Z
2017-06-12T08:09:02Z 2014 |
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| Type |
Article
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| Identifier |
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 http://dspace.nbuv.gov.ua/handle/123456789/120487 |
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| Language |
en
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| Relation |
Functional Materials
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| Publisher |
НТК «Інститут монокристалів» НАН України
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