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.