Open AccessFirst-principles study of Ni-based metal compound
Author(s) -
Zhiqiang Tang,
Qi Yan-Yong,
Yi Yao,
Ding Zhi-Jie
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.067501
Subject(s) - pseudopotential , magnetic moment , materials science , ionic bonding , condensed matter physics , spin polarization , electronic band structure , electronic structure , band gap , transition metal , ferromagnetism , chemical bond , spin magnetic moment , intermetallic , electron , ion , physics , chemistry , biochemistry , alloy , quantum mechanics , composite material , catalysis
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 Ni13Nd3B2 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 ( 8.4329B) 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.