摘要
稀上(R)-过渡族(T)金属间化合物具有优异的物理和化学性质.本研究考虑电子自旋极化作用,基于第一性原理的全电子投影缀加平面波赝势法理论,采用局域自旋密度近似(LSDA),对Ni_(13)Nd_3B_2金属间化合物进行结构优化,计算体系晶格常数、电子结构和磁性能.结果表明,Ni_(13)Nd_3B_2为带隙很小的金属导体.LSDA近似下体系原子间存在复杂作用类型,Nd原子与近邻Ni,B原子以离子键作用为主,Ni原子与近邻Ni原子间表现共价作用情形.体系存在Nd-Ni铁磁耦合,总磁矩约8.4329μ_B,主要由Nd原子磁矩提供,自旋极化引起的体系Nd-4f,Ni-3p,Nd-5p电子自旋劈裂为体系表现磁性的根本原因.
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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2012年第6期428-432,共5页
Acta Physica Sinica
基金
国家自然科学基金(批准号:10476024)
西南科技大学博士基金(批准号:1lZX7153)资助的课题~~
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
density functional theory
electronic structure
magnetic property
rare earth-transition metal compound
