作者:郑新喜 ， 方志刚 ， 王 倩 ， 许 友 ， 井润田
Authors:ZHENG Xinxi, FANG Zhigang , WANG Qian, XU You, JING Runtian摘要:为探究非晶态合金 Fe-Ni 二元体系的电子自旋及其磁学性质 ,对其宏观优异磁学性能提供理论支撑 , 设计团簇 Fe₃ Ni₃ 作为局域结构模型 , 以密度泛函理论为基础 ,在 B3LYP/Lanl2dz(level) 下对其进行全参数优化计 算 ,最终得到 5 种三重态优化构型 。从各优化构型 Mulliken 自旋布居数的角度对其成单电子分布情况进行分析 , 再通过各构型的电子自旋密度、磁矩及轨道态密度对其磁学性质进行研究 。结果表明 : 团簇 Fe₃ Ni₃ 所有优化构型 中 ,各原子的成单电子主要分布在 d 轨道 ,Fe 原子的成单电子均多于 Ni 原子且自旋方向相反 ,同时 Fe 原子对团簇 磁性的贡献也大于 Ni 原子 ;团簇 Fe₃ Ni₃ 的 d 轨道对该团簇磁性起主要贡献作用 ;其部分 s、p 轨道特定能量片段上 的 α、β 电子可以发生自旋相互耦合进而转换。
Abstract:In order to explore the electron spin and magnetic properties of amorphous alloy Fe-Ni binary system, and provide theoretical support for its macroscopic excellent magnetic properties, the cluster Fe₃ Ni₃ was designed as a local structure model. Based on density functional theory, full parameter optimization calculation is performed under B3LYP/Lanl2dz (level) , and finally five triplet optimized configurations are obtained. The single-electron distribution of each optimized configuration is analyzed from the angle of Mulliken spin population, and its magnetic properties are studied by the electron spin density, magnetic moment and orbital state density of each configuration. The results show that in all optimized configurations of Fe₃ Ni₃ clusters, the single electrons of each atom are mainly distributed in the d orbital, and the single electrons of Fe atoms are more than those of Ni atoms and the spin directions are opposite. At the same time, the contribution of Fe atoms to the cluster magnetism is also larger than the Ni atom; the d orbital of the cluster Fe₃ Ni₃ plays a major role in the magnetic properties of the cluster; the ɑ and β electrons on the specific energy segments of some of the s and p orbitals can be spin-coupled and converted.

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