二维反铁磁体FePS_(3)的磁学性质研究  

Study of magnetic properties of two-dimensional antiferromagnet FePS_(3)

作　　者：魏代霞 方志刚[1] 宋静丽 朱依文 刘立娥 原琳 WEI Daixia;FANG Zhigang;SONG Jingli;ZHU Yiwen;LIU Li’e;YUAN Lin(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学化学工程学院,辽宁鞍山114051

出　　处：《辽宁科技大学学报》2023年第3期196-204,共9页Journal of University of Science and Technology Liaoning

基　　金：国家自然科学基金重点项目(51634004);国家级大学生创新创业训练计划(202210146008、202210146011、202210146009、202110146027、202010146009、202010146016);辽宁省大学生创新创业训练计划(S202210146020、S202210146017、S202210146021)。

摘　　要：为了研究团簇FePS_(3)的磁学性质,以密度泛函理论为依据,在B3LYP/def2-tzvp水平下,对团簇FePS_(3)进行程序运行,得到二重态和四重态各6种优化构型。对团簇FePS_(3)的自旋布居数、磁矩和电子自旋密度差图等分析表明,四重态构型对团簇FePS_(3)磁性的贡献优于二重态构型。团簇FePS_(3)的磁性主要由各构型d轨道上的α电子贡献,s、p、f轨道上的成单电子对团簇磁性作用也不可忽略。团簇FePS_(3)中各原子对磁性贡献率顺序为:Fe原子>S原子>P原子。金属Fe原子对团簇FePS_(3)的磁性起主要作用,且自旋向上的α电子占团簇FePS_(3)磁性的主导地位。In order to study and analyze the magnetic properties of cluster FePS_(3),based on density functional theory and at the level of B3LYP/def2-tzvp,the program was run on cluster FePS_(3),and six optimal configurations of double state and quadruple state were obtained.The spin population,magnetic moment,and electron spin density difference map of the FePS_(3) cluster were studied and analyzed.The results show that the contribution of the quadruple configuration to the magnetic properties of the FePS_(3) cluster is better than that of the double configuration.The magnetic properties of the FePS_(3) cluster are mainly contributed by α electrons in d orbitals of each configuration,and the magnetic properties of the FePS_(3) cluster by single electrons in s,p,and f orbitals can not be ignored.The order of magnetic contribution rate of FePS_(3) atoms is Fe atom>S atom>P atom.The metal Fe atom is the main contribution to the magnetic properties of the FePS_(3) cluster,and the spin upαelectrons dominate the magnetic properties of the FePS_(3) cluster.

关 键 词：团簇FePS_(3) 磁性 自旋布居数 态密度 密度泛函 

分 类 号：O641.12[理学—物理化学]