摘要
采用密度泛函理论计算了菱锰矿以及Mg、Ca、Fe原子取代Mn原子后菱锰矿晶体的电子结构以及自旋状态,通过计算磁矩说明菱锰矿晶体以及杂质原子取代后菱锰矿的磁学性质。结果表明,杂质原子Ca、Mg、Fe取代菱锰矿中Mn原子均会降低菱锰矿磁性,其中Mn原子饱和磁化强度最大,其次为Fe原子,Mn^(2+)离子实-电子相对运动产生的磁场与自旋磁矩均大于 Ca^(2+)、Mg^(2+)和Fe^(2+)离子实-电子相对运动产生的磁场与自旋磁矩。
The electronic structure and spin state of pristine rhodochrosite and rhodochrosites with Mn atoms substituted by Ca,Mg or Fe atoms were calculated by density functional theory(DFT),and the magnetism of rhodochrosites was investigated by calculating their spin magnetic moment.The results show that substituting Mn atoms in rhodochrosite for Ca,Mg or Fe atoms can weaken the magnetism of rhodochrosite,and,among the four types of atoms,Mn atoms exhibit the highest saturation magnetization,followed by Fe atoms.The magnetic field and spin magnetic moment generated by the relative motion of ion core to electron of Mn^(2+)are larger than those of Ca^(2+),Mg^(2+)and Fe^(2+).
作者
张景奇
张覃
ZHANG Jingqi;ZHANG Qin(Mining College,Guizhou University,Guiyang 550025,Guizhou,China;Guizhou Academy of Sciences,Guiyang 550001,Guizhou,China;National&Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas,Guiyang 550025,Guizhou,China;Guizhou Key Laboratory of Comprehensive Utilization of Nonmetallic Mineral Resources,Guiyang 550025,Guizhou,China)
出处
《矿冶工程》
北大核心
2025年第1期51-56,共6页
Mining and Metallurgical Engineering
基金
国家重点研发计划(2018YFC1903500)。
关键词
菱锰矿
磁性
杂质取代
密度泛函理论
电子自旋
离子实
rhodochrosite
magnetism
impurity substitution
density functional theory(DFT)
electron spin
ion core
