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

TL;DR

This study uses advanced density functional theory calculations to analyze electric field gradients in CeIn3, highlighting the importance of 4f-electron correlations and achieving better agreement with experimental data.

Contribution

It introduces LDA+U calculations for CeIn3, demonstrating the significance of 4f-electron correlations in accurately predicting electric field gradients.

Findings

EFGs are dominated by Ce-4f states at the Ce site.

LDA+U results agree better with experiments than previous methods.

Correlations among 4f-electrons are crucial for accurate modeling.

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.