Open AccessFirst-principles calculations of electronic structure and magnetism of Ni4NdB
Author(s) -
Kai Li,
Yongjian Tang,
Luo Jiang-shan,
Yi Yong,
Ding Zhi-Jie
Publication year - 2011
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.60.097503
Subject(s) - magnetic moment , magnetism , condensed matter physics , ionic bonding , atom (system on chip) , materials science , electronic structure , electron magnetic dipole moment , spin magnetic moment , atomic physics , physics , spin polarization , magnetic field , electron , ion , magnetic dipole , quantum mechanics , computer science , embedded system
The geometry optimization, the electronic and magnetic properties of the compound Ni4NdB are studied by using first-principles within the local spin-density approximation (LSDA) and the LSDA+U approximation. The results indicate that the system is a metallic conductor with very small band gap, and that the total magnetic moment is provided by the local Nd magnetic moment. The system has very complex bonding, where Nd atoms and the neighboring Ni atoms form metal bonding, also Nd atoms and the neighboring B atoms form the strong ionic banding, besides Ni atoms and the neighboring Ni atoms forming an indirect exchange interaction. Under coulomb interaction, the system magnetic moment is consistent with that of the local Nd atom, and the collapse of magnetic ordering in 2.75 eV happens to the local Ni magnetic moment.