Determination of the effective spin Hamiltonian of Mn6R6 referring to the spin density functional theory
| Autor: | Hiroki Nakano, Shun Tonooka, Koichi Kusakabe, Naoshi Suzuki |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
Spin polarization
Condensed matter physics Chemistry media_common.quotation_subject Frustration Spin contamination Inorganic Chemistry Spin wave Materials Chemistry Spin model Antiferromagnetism Condensed Matter::Strongly Correlated Electrons Density functional theory Physical and Theoretical Chemistry media_common Spin-½ |
| Zdroj: | Polyhedron. 26:2117-2120 |
| ISSN: | 0277-5387 |
| Popis: | To determine the effective spin model of the nano scale ferrimagnetic ring [Mn(hfac) 2 NITPh] 6 abbreviated as Mn 6 R 6 , we propose a new criterion that the model should reproduce spatial configuration of the local spin densities of the reference system calculated by the hybrid density functional theory. The new prescription to Mn 6 R 6 is successfully applied to clarify that the effective spin model consists of not only the nearest neighbor antiferromagnetic interaction but also the next nearest neighbor antiferromagnetic interaction which causes frustration in the spin system. The present result suggests that the spatial configuration of the spin densities gives an essential information for the determination of the effective spin model. |
| Databáze: | OpenAIRE |
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