First-principles study of electronic and magnetic properties of Fe atoms on Cu2N/Cu(100)
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arXiv
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| Auteurs principaux: | , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866910601570156544 |
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| author | Chen, Jiale Hu, Jun |
| author_facet | Chen, Jiale Hu, Jun |
| contents | First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form, resulting in the incorporation of both single Fe atoms and Fe dimers within the surface Cu2N layer. The partial occupancy of Fe-3d orbitals lead to large spin moments on the Fe atoms. Interestingly, both single Fe atoms and Fe dimers exhibit in-plane magnetic anisotropy, with the magnetic anisotropy energy (MAE) of an Fe dimer exceeding twice that of a single Fe atom. This magnetic anisotropy can be attributed to the predominant contribution of the component along the x direction of the spin-orbital coupling Hamiltonian. Additionally, the formation of Fe-Cu dimers may further boost the magnetic anisotropy, as the energy levels of the Fe-3d orbitals are remarkably influenced by the presence of Cu atoms. Our study manifests the significance of uncovering the origin of magnetic anisotropy in engineering the magnetic properties of magnetic nanostructures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_07739 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First-principles study of electronic and magnetic properties of Fe atoms on Cu2N/Cu(100) Chen, Jiale Hu, Jun Materials Science First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form, resulting in the incorporation of both single Fe atoms and Fe dimers within the surface Cu2N layer. The partial occupancy of Fe-3d orbitals lead to large spin moments on the Fe atoms. Interestingly, both single Fe atoms and Fe dimers exhibit in-plane magnetic anisotropy, with the magnetic anisotropy energy (MAE) of an Fe dimer exceeding twice that of a single Fe atom. This magnetic anisotropy can be attributed to the predominant contribution of the component along the x direction of the spin-orbital coupling Hamiltonian. Additionally, the formation of Fe-Cu dimers may further boost the magnetic anisotropy, as the energy levels of the Fe-3d orbitals are remarkably influenced by the presence of Cu atoms. Our study manifests the significance of uncovering the origin of magnetic anisotropy in engineering the magnetic properties of magnetic nanostructures. |
| title | First-principles study of electronic and magnetic properties of Fe atoms on Cu2N/Cu(100) |
| topic | Materials Science |
| url | https://arxiv.org/abs/2409.07739 |