摘要
基于第一性原理的密度泛函理论,对Fe_3Si的微结构及其铁磁性能进行研究,结果表明:Fe_3Si为面心立方有序DO3(cF16)结构,Fe_3Si具有典型金属能带特征,穿过Fermi能级的能带最主要是Fe的3d态电子的贡献,其次是来自Si的3p态电子的贡献.但结合键是金属键和共价键所组成的混合键,Fe_3Si的铁磁性主要来自Fe的3d态电子的自旋.基于X射线散射理论,结合Fe_3Si微结构研究Fe_3Si的消光规律:当衍射面指数nh、nk、nl奇偶混合时,衍射峰消失,系统出现消光.当衍射面指数nh、nk、nl全为奇数或偶数时,产生衍射.根据Fe_3Si晶体布拉格衍射限制条件H^2+K^2+L^2≤53,其最高的衍射指数为640.对进一步研究DO_3结构的晶体具有现实指导意义.
The structural and ferromagnetic properties of Fe 3Si have been investigated by first principle methods on density functional theory firstly.Fe 3Si alloys have a face centered cubic DO 3 ordered crystal structure.The calculated spin energy band structures and density of states indicate that Fe 3Si has characteristic of metal,whose bonding modes are covalence bond and metallic bond.The band through Fermi level is mainly due to the Fe 3d state and the Si 3p state.Ferromagnetic properties of Fe 3Si are attributed to 3d states of the Fe atoms.Moreover,the extinction rules of Fe 3Si alloys have been inferred by X-ray scattering theory.It is shown that Fe 3Si extinction only occurs if the indices of diffraction nh、nk、nl are neither all odd nor even,and diffraction occurs if nh、nk、nl are either all odd or even.According to the Bragg diffraction constrains of Fe 3Si:H 2+K 2+L 2≤53,the highest diffraction index is 640.It is of great guidance to study DO 3 ordered crystal structures.
作者
谢晶
谢泉
刘栋
张翀
马瑞
黄晋
XIE Jing;XIE Quan;LIU Dong;ZHANG Chong;MA Rui;HUANG Jin(College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China;College of Physics and Electronic Sciences,Guizhou Normal University,Guiyang 550001,China)
出处
《原子与分子物理学报》
CAS
北大核心
2018年第2期314-320,共7页
Journal of Atomic and Molecular Physics
基金
贵州省科技合作计划(黔科合LH字[2015]7783)
国家自然科学基金(61264004)
贵州省国际科技合作(黔科合外G字[2012]7004
[2013]7003)
贵州省教育厅"125"重大科技专项(黔教合重大专项字[2012]003)
贵州省联合基金(黔科合LH字[2014]7076)
