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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2403.07774 |
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| _version_ | 1866929398347726848 |
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| author | Saleem, Yasser Steenbock, Torben Alhadi, Emha Riyadhul Jinan Pasek, Weronika Bester, Gabriel Potasz, Pawel |
| author_facet | Saleem, Yasser Steenbock, Torben Alhadi, Emha Riyadhul Jinan Pasek, Weronika Bester, Gabriel Potasz, Pawel |
| contents | We show that the origin of the antiferromagnetic coupling in spin-1 triangulene chains, which were recently synthesized and measured by Mishra et al. Nature 598, 287-292 (2021) originates from a superexchange mechanism. This process, mediated by inter-triangulene states, opens the possibility to control parameters in the effective bilinear-biquadratic spin model. We start from the derivation of an effective tight-binding model for triangulene chains using a combination of tight-binding and Hartree-Fock methods fitted to hybrid density functional theory results. Next, correlation effects are investigated within the configuration interaction method. Our low-energy many-body spectrum for $N_{\rm Tr}=2$ and $N_{\rm Tr}=4$ triangulene chains agree well with the bilinear-biquadratic spin-1 chain antiferromagnetic model when indirect coupling processes, and superexchange coupling between triangulene spins are taken into account. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_07774 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Superexchange Mechanism in Coupled Triangulenes Forming Spin-1 Chains Saleem, Yasser Steenbock, Torben Alhadi, Emha Riyadhul Jinan Pasek, Weronika Bester, Gabriel Potasz, Pawel Materials Science We show that the origin of the antiferromagnetic coupling in spin-1 triangulene chains, which were recently synthesized and measured by Mishra et al. Nature 598, 287-292 (2021) originates from a superexchange mechanism. This process, mediated by inter-triangulene states, opens the possibility to control parameters in the effective bilinear-biquadratic spin model. We start from the derivation of an effective tight-binding model for triangulene chains using a combination of tight-binding and Hartree-Fock methods fitted to hybrid density functional theory results. Next, correlation effects are investigated within the configuration interaction method. Our low-energy many-body spectrum for $N_{\rm Tr}=2$ and $N_{\rm Tr}=4$ triangulene chains agree well with the bilinear-biquadratic spin-1 chain antiferromagnetic model when indirect coupling processes, and superexchange coupling between triangulene spins are taken into account. |
| title | Superexchange Mechanism in Coupled Triangulenes Forming Spin-1 Chains |
| topic | Materials Science |
| url | https://arxiv.org/abs/2403.07774 |