Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI_(3) and CrGeTe_(3) monolayers

作     者：Changsong Xu Junsheng Feng Hongjun Xiang Laurent Bellaiche 

作者机构：Physics Department and Institute for Nanoscience and EngineeringUniversity of ArkansasFayettevilleAR 72701USA Key Laboratory of Computational Physical Sciences(Ministry of Education)State Key Laboratory of Surface Physicsand Department of PhysicsFudan University200433 ShanghaiChina School of Physics and Materials EngineeringHefei Normal University230601 HefeiChina Collaborative Innovation Center of Advanced Microstructures210093 NanjingChina 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2018年第4卷第1期

页      面：185-190页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：We thank Zhenglu Li and Jianfeng Wang for useful discussion.C.X.thanks the support of the Office of Basic Energy Sciences under contract ER-46612 L.B.acknowledges the support of the ARO Grant No.W911NF-16-1-0227 H.X.is supported by NSFC(11374056) the Special Funds for Major State Basic Research(2015CB921700) 

主　　题：anisotropy interaction coupling 

摘      要：Magnetic anisotropy is crucially important for the stabilization of two-dimensional(2D)magnetism,which is rare in nature but highly desirable in spintronics and for advancing fundamental *** works on CrI3 and CrGeTe_(3) monolayers not only led to observations of the long-time-sought 2D ferromagnetism,but also revealed distinct magnetic anisotropy in the two systems,namely Ising behavior for CrI3 versus Heisenberg behavior for CrGeTe_(3).Such magnetic difference strongly contrasts with structural and electronic similarities of these two materials,and understanding it at a microscopic scale should be of large ***,firstprinciples calculations are performed and analyzed to develop a simple Hamiltonian,to investigate magnetic anisotropy of CrI3 and CrGeTe_(3) *** anisotropic exchange coupling in both systems is surprisingly determined to be of ***,the interplay between this Kitaev interaction and single ion anisotropy(SIA)is found to naturally explain the different magnetic behaviors of CrI3 and CrGeTe_(3).Finally,both the Kitaev interaction and SIA are further found to be induced by spin–orbit coupling of the heavy ligands(I of CrI3 or Te of CrGeTe_(3))rather than the commonly believed 3d magnetic Cr ions.