First-principles study of the structural properties and magnetism of NpNiSn

摘要

First-principles calculations based on density functional theory have been performed on the intermetallic compound NpNiSn. The electronic density of states, bonding properties and equilibrium volume have been studied using relativistic full-potential APWlo calculations. The magnetocrystalline anisotropy energy has been estimated from total-energy calculations and the a-axis is predicted to be the easy axis of magnetization. The LSDAU method has been employed to mimic the orbital polarization and to obtain the total magnetic moments.