Electronic structure and electric-field gradients analysis in $CeIn_3$

Abstract

Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local orbital (APW+lo) method employing the so-called LDA+U scheme. The $CeIn_3$ compound were treated as nonmagnetic, ferromagnetic, and antiferromagnetic cases. Our result shows that the calculated EFG's are dominated at the $^{140}Ce$ site by the Ce-4f states. An approximately linear relation is intuited between the main component of the EFG's and total density of states (DOS) at Fermi level. The EFG's from our LDA+U calculations are in better agreement with experiment than previous EFG results, where appropriate correlations had not been taken into account among 4f-electrons. Our result indicates that correlations among 4f-electrons play an important role in this compound and must be taken into account.