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

作者机构：Institute of High Pressure PhysicsSchool of Physical Science and TechnologyNingbo UniversityNingbo 315211China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2024年第33卷第8期

页      面：498-503页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

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) 

主　　题：magnetic nanostructures magnetic anisotropy spin–orbital coupling ultrathin substrate 

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 *** partial occupancy of Fe-3d orbitals lead to large spin moments on the Fe ***,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 *** magnetic anisotropy can be attributed to the predominant contribution of the component along the x direction of the spin-orbital coupling ***,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 *** study manifests the significance of uncovering the origin of magnetic anisotropy in engineering the magnetic properties of magnetic nanostructures.