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.
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.
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