First-principles study of magnetism in NpRhAl

First-principles calculations based on density-functional theory were performed for the compound NpRhAl for the first time. The electronic density of states, bonding properties and equilibrium volume were studied using relativistic full-potential APW plus local orbitals calculations. The magnetocrystalline anisotropy energy was estimated from total-energy calculations and the c-axis was predicted to be the easy axis of magnetization. Finally, we employed the LSDA+U method to mimic orbital polarization and to obtain the correct total magnetic moments in experimental equilibrium.