Electronic structure and magnetic properties of Nd2Fe14B

We studied the electronic structure and the magnetic properties of Nd2Fe14B by using the full potential linearized augmented plane wave method. The density functional theory was employed with Hubbard-type on-site Coulomb potential U to treat the localized 4f electrons of Nd. We found that the ferrimagnetic (ferri) configuration between the Fe and the Nd sublattice was more stable than the ferromagnetic (ferro), and the difference between the ferri and the ferro was 940 meV. The calculated spin magnetic moments for different Fe and Nd sites were in good agreement with previously reported values. Regardless of the relative spin direction between the Nd and the Fe sublattices, the spin and the orbital magnetic moments were always anti-parallel in the Nd atom, and the orbital magnetic moment was larger than the spin magnetic moment. We found that the total magnetic moment in the ferrimagnetic state was larger than that in the ferromagnetic state, and this feature originated from the orbital magnetic moment in Nd atoms. The calculated total magnetic moment per formula unit was in close agreement with the experimentally reported value.