Probing the electronic structure of pure and doped CeM In5 (M=Co,Rh,Ir) crystals with nuclear quadrupolar resonance

We report calculations of the electric-field gradients (EFGs) in pure and doped CeM In5 (M=Co, Rh, and Ir) compounds and compare with experiment. The degree to which the Ce4f electron is localized is treated within various models: the local-density approximation, generalized gradient approximation (GGA), GGA+U, and 4f -core approaches. We find that there is a correlation between the observed EFG and whether the 4f electron participates in the band formation or not. We also find that the EFG evolves linearly with Sn doping in CeRhIn5, suggesting the electronic structure is modified by doping. In contrast, the observed EFG in CeCoIn5 doped with Cd changes little with doping. These results indicate that nuclear quadrupolar resonance is a sensitive probe of electronic structure. © 2008 The American Physical Society