ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF THE ND2FE14B INTERMETALLIC COMPOUND

摘要

The calculations on electronic structures of Nd2Fe14B are calculated using first-principles full-potential linearized augmented plane wave (FPLAPW) method. We study the magnetic properties of Nd_2Fe_(14)B using the LDA+U and spin-orbit coupling methods. Results are presented for total density of states (DOS) as well as the site-projected partial density of states (PDOS) and the spin magnetic moment of Fe at each of the six in-equivalent transition-metal sites. The total spin-magnetic moments and the average Fe moment are in a good agreement with the values deduced from the neutron scattering experiment. The spin-polarized calculations, excluding the Hubbard and SO interaction, resulted in the total spin magnetic moment is 46.6 μB compared to the experimental values 34.63 μB to the value of 39.6 μB we obtained using LDA+U scheme without Spin-Orbit coupling(SO). But using LDA+U +SO the total spin magnetic moment is 37.6 μB.