Abstract First-principles calculations were conducted to investigate the structural, electronic, and magnetic properties of single Fe atoms and Fe dimers on CuN/Cu(100). Upon adsorption of an Fe atom onto CuN/Cu(100), robust Fe-N bonds form, resulting in the incorporation of both single Fe atoms and Fe dimers within the surface CuN 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 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.
(Impurity and defect levels; energy states of adsorbed species)
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
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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