Robust correlated magnetic moments in end-modified graphene nanoribbons
Fuente:
arXiv
Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2023
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866909543653441536 |
|---|---|
| author | Honet, Antoine Henrard, Luc Meunier, Vincent |
| author_facet | Honet, Antoine Henrard, Luc Meunier, Vincent |
| contents | We conduct a theoretical examination of the electronic and magnetic characteristics of end-modified 7-atom wide armchair graphene nanoribbons (AGNRs). Our investigation is performed within the framework of a single-band Hubbard model, beyond a mean-field approximation. First, we carry out a comprehensive comparison of various approaches for accommodating di-hydrogenation configurations at the AGNR ends. We demonstrate that the application of an on-site potential to the modified carbon atom, coupled with the addition of an electron, replicates phenomena such as the experimentally observed reduction in the bulk-states (BS) gap. These results for the density of states (DOS) and electronic densities align closely with those obtained through a method explicitly designed to account for the orbital properties of hydrogen atoms. Furthermore, our study enables a clear differentiation between mean-field (MF) magnetic moments, which are spatially confined to the same sites as the topological end-states (ES), and correlation-induced magnetic moments, which exhibit localization along all edges of the AGNRs. Notably, we find the robustness of these correlation-induced magnetic moments relative to end modifications, within the scope of the method we employ. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_09057 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Robust correlated magnetic moments in end-modified graphene nanoribbons Honet, Antoine Henrard, Luc Meunier, Vincent Mesoscale and Nanoscale Physics Strongly Correlated Electrons We conduct a theoretical examination of the electronic and magnetic characteristics of end-modified 7-atom wide armchair graphene nanoribbons (AGNRs). Our investigation is performed within the framework of a single-band Hubbard model, beyond a mean-field approximation. First, we carry out a comprehensive comparison of various approaches for accommodating di-hydrogenation configurations at the AGNR ends. We demonstrate that the application of an on-site potential to the modified carbon atom, coupled with the addition of an electron, replicates phenomena such as the experimentally observed reduction in the bulk-states (BS) gap. These results for the density of states (DOS) and electronic densities align closely with those obtained through a method explicitly designed to account for the orbital properties of hydrogen atoms. Furthermore, our study enables a clear differentiation between mean-field (MF) magnetic moments, which are spatially confined to the same sites as the topological end-states (ES), and correlation-induced magnetic moments, which exhibit localization along all edges of the AGNRs. Notably, we find the robustness of these correlation-induced magnetic moments relative to end modifications, within the scope of the method we employ. |
| title | Robust correlated magnetic moments in end-modified graphene nanoribbons |
| topic | Mesoscale and Nanoscale Physics Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2310.09057 |