Density functional approach to study 5f electron behavior and electric field gradient in NpRh3

We have presented results on the electronic structure and the electric field gradient (EFG) of NpRh₃ within a framework of density functional theory within the local density approximation (LDA) and generalized gradient approximation (GGA) with and without spin-orbit coupling (SOC). The electronic density of states (DOS) shows that Np-f to Rh-d hybridization leads to a narrow band 5f-electron. Using the GGA and spinpolarized calculations, the calculated EFG shows that the dominant contribution to EFG comes from electrons with strong p-character.