First-principles study of electronic and magnetic properties of Fe atoms on Cu_(2)N/Cu(100)  

作　　者：陈佳乐 胡军 Jiale Chen;Jun Hu(Institute of High Pressure Physics,School of Physical Science and Technology,Ningbo University,Ningbo 315211,China)

机构地区：[1]Institute of High Pressure Physics,School of Physical Science and Technology,Ningbo University,Ningbo 315211,China

出　　处：《Chinese Physics B》2024年第8期498-503,共6页中国物理B（英文版）

基　　金：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;Yongjiang Recruitment Project (Grant No.432200942)。

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 

分 类 号：O469[理学—凝聚态物理]