中国物理B ›› 2024, Vol. 33 ›› Issue (8): 87502-087502.doi: 10.1088/1674-1056/ad5275

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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)†   

  1. Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
  • 收稿日期:2024-03-22 修回日期:2024-05-30 出版日期:2024-08-15 发布日期:2024-07-30
  • 通讯作者: Jun Hu E-mail:hujun2@nbu.edu.cn
  • 基金资助:
    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).

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)†   

  1. Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
  • Received:2024-03-22 Revised:2024-05-30 Online:2024-08-15 Published:2024-07-30
  • Contact: Jun Hu E-mail:hujun2@nbu.edu.cn
  • Supported by:
    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).

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摘要： 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.

关键词: magnetic nanostructures, magnetic anisotropy, spin-orbital coupling, ultrathin substrate

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.

Key words: magnetic nanostructures, magnetic anisotropy, spin-orbital coupling, ultrathin substrate

中图分类号:  (Magnetic anisotropy)

  • 75.30.Gw
75.70.Tj (Spin-orbit effects) 75.75.-c (Magnetic properties of nanostructures) 73.20.Hb (Impurity and defect levels; energy states of adsorbed species)