| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-principles study of electronic and magnetic properties of Fe atoms on Cu2N/Cu(100) |
| Jiale Chen(陈佳乐) and Jun Hu(胡军)† |
| Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China |
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Abstract First-principles calculations were conducted to investigate the structural, electronic, and magnetic properties of single Fe atoms and Fe dimers on Cu$_{2}$N/Cu(100). Upon adsorption of an Fe atom onto Cu$_{2}$N/Cu(100), robust Fe-N bonds form, resulting in the incorporation of both single Fe atoms and Fe dimers within the surface Cu$_{2}$N 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.
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Received: 22 March 2024
Revised: 30 May 2024
Accepted manuscript online:
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PACS:
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75.30.Gw
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(Magnetic anisotropy)
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75.70.Tj
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(Spin-orbit effects)
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75.75.-c
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(Magnetic properties of nanostructures)
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73.20.Hb
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(Impurity and defect levels; energy states of adsorbed species)
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| Fund: Project supported by the Program for Science and Technology Innovation Team in Zhejiang Province, China (Grant No. 2021R01004), the Start-up Funding of Ningbo University, and Yongjiang Recruitment Project (Grant No. 432200942). |
Corresponding Authors:
Jun Hu
E-mail: hujun2@nbu.edu.cn
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Cite this article:
Jiale Chen(陈佳乐) and Jun Hu(胡军) First-principles study of electronic and magnetic properties of Fe atoms on Cu2N/Cu(100) 2024 Chin. Phys. B 33 087502
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