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.

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.

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.