Open AccessStudy of Ni4PrB electronic structure and magnetism
Author(s) -
Yi Yong,
Kai Li,
Ding Zhi-Jie,
Zao Yi,
Luo Jiang-shan,
Yongjian Tang
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.60.107502
Subject(s) - condensed matter physics , magnetic moment , magnetism , ferromagnetism , physics , coulomb , spin magnetic moment , electronic structure , moment (physics) , electron magnetic dipole moment , magnetic structure , materials science , magnetic field , spin polarization , electron , magnetic dipole , quantum mechanics , magnetization
Considering the Coulomb potential and the exchange action, electronic structure, band structure and magnetic properties of the compound Ni4PrB within the local spin-density approximation (LSDA) and the LSDA+U approximation are studied through numerical simulation. The simulation results show that this system is a metallic semi-conductor and has Pr-Ni ferromagnetic coupling. The added Coulomb U effect can strongly affect magnetic properties and stable structure, and the total magnetic moment is provided by the local Ni magnetic moment before adding U effect, when the U effect is added to the system, the total magnetic moment is provided by the local Pr magnetic moment, and the system has a high structure stability. So U effect affects strongly the strong correlation, then it can describe reasonably the strong correlation and the exclusion effect caused by the spin exclusion.