Magneto-optical Kerr Effect of Mono-layer NiX_(2)(X=Cl,Br,I):A Density Functional Theory Study  

作　　者：FAN Qingqian DU Chaochao 范庆倩

机构地区：[1]School of Economics and Management,Shanghai Institute of Technology,Shanghai 200235,China [2]College of Information Science&Electronic Engineering,Zhejiang University,Hangzhou 310027,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2024年第5期1121-1128,共8页武汉理工大学学报（材料科学英文版）

摘　　要：The full-potential linearized augmented plane wave plus local orbital method is utilized for exploring the electronic,magnetic,and magneto-optical properties of the NiX_(2)(X=Cl,Br,and I)single layer.The first-principles calculation demonstrates that these compounds are ferromagnetic indirect semiconductors,and the energy band gaps of NiX_(2)for X=Cl,Br,and I are 3.888,3.134,and 2.157 eV,respectively.The magnetic moments of Ni atoms in NiX_(2)monolayer are 1.656,1.588,1.449μB,and their magneto-crystalline anisotropy energies are 0.167,0.029,0.090 meV,respectively.Based on the macro-linear response theory,we systematically studied the influences of the external magnetic field and out-of-plane strain on the magneto-optical Kerr effect(MOKE)spectrum of the NiX_(2)single layer.It is found that,when the external magnetic field is perpendicular to the sample plane,the value of the Kerr rotation angle reaches the maximum,and the single-layer NiI_(2)material has a Kerr rotation angle of 1.89°at the photon energy of 1.986 eV.Besides,the Kerr rotation spectrum of NiCl_(2)and NiBr_(2)monolayers redshift as the out-of-plane strain increases,while NiI_(2)monolayer blueshifts.Accurate computation of the MOKE spectrum of NiX_(2)materials provides an opportunity for applications of 2D magnetic material ranging from sensing to data storing.

关 键 词：magneto-optical Kerr effect(MOKE) first-principles calculations external magnetic field out-of-plane strain 

分 类 号：O469[理学—凝聚态物理] TB34[理学—电子物理学]