物理学报2012，Vol.61Issue(6)：428-432,5.
Ni基金属间化合物第一性原理研究
First-principles study of Ni-based metal compound
摘要
Abstract
The rare earth-transition（R-T） intermetallics has excellent physical and chemical properties.The electronic structure,the band structure and the magnetic properties of the compound Ni_（13）Nd_3B_2 are studied by using the first-principles plane wave pseudopotential method and the local spin-density approximation（LSDA）.The calculation results indicate that this system is a metallic conductor with a very small band gap.The system has very complex bonding,where Nd atoms and the neighboring Ni and B atoms form ionic banding,whereas Ni atoms and the neighboring Ni atoms form covalent bonding.Under LSDA approximation,the system has Nd-Ni ferromagnetic coupling,and the total magnetic moment（≈8.4329μb） is provided by the local Nd magnetic moment.The Nd-4f, Ni-3p,Nd-5p electron spin splittings due to spin polarization result in the magnetic system.关键词
密度泛函理论/电子键结构/磁性能/稀土过渡金属间化合物Key words
density functional theory/electronic structure/magnetic property/rare earth-transition metal compound分类
数理科学引用本文复制引用
唐志强,齐砚勇,易勇,丁志杰..Ni基金属间化合物第一性原理研究[J].物理学报,2012,61(6):428-432,5.基金项目
国家自然科学基金 （）
西南科技大学博士基金（批准号：1lZX7153）资助的课题 （）
