Electronic structure and magnetism of NpTAl (T=Co, Ni, Rh, Ir and Pt) and NpNiGa from first-principles calculations

First-principles calculations based on density-functional theory were performed for the first time on NpTAl (T=Co, Ni, Rh, Ir and Pt) and NpNiGa. The electronic density of states 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 a-axis was predicted to be the easy axis of magnetization with the exception of T=Rh. Finally, we employed the LSDA+U method to mimic the orbital polarization and to obtain the correct total magnetic moments in experimental equilibrium.