Electronic structure and electric-field gradients analysis in $CeI{n}_3$

Abstract

Electric field gradients (EFG's) were calculated for the $CeI{n}_3$ 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 $CeI{n}_3$ 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.

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