Electric field gradient analysis of RIn3 and RSn3 compounds (R = La, Ce, Pr and Nd)

In this paper we explore the electronic charge distribution at different atomic sites in the rare-earth intermetallics RIn3 and RSn3 (R = La, Ce, Pr and Nd) using the analysis of the electric field gradients (EFGs) calculated by the FP-LAPW + lo method. The f-state in these compounds makes them strongly correlated systems, therefore the exchange and correlations are treated with GGA + U along with the GGA whereas GGA + SOC is also used to treat the relativistic effects. The calculated EFG values are consistent with the experimental results of the Mössbauer spectroscopy for LaSn3, CeSn3, CeIn3, PrSn3 and NdSn3 and therefore we expect that our calculated values for the remaining compounds will be also consistent with the experimental results. The anisotropy of the charge distribution in the vicinity of a nucleus causes EFG and therefore the orbitals contribution of EFG i.e., Vzzp−p, Vzzs−d, Vzzd−d, Vzzp−f and Vzzf−f are evaluated for nonmagnetic and AMF phases using GGA, GGA + U and GGA + SOC.