Background
Type: Article

Electronic structure and electric-field gradient analysis in Ce In3

Journal: Physical Review B - Condensed Matter and Materials Physics (10980121)Year: 31 May 2007Volume: 75Issue:
GreenDOI:10.1103/PhysRevB.75.205130Language: English

Abstract

Electric field gradients (EFGs) were calculated for the Ce In3 compound at both In and 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 Ce In3 compound was treated as nonmagnetic, ferromagnetic, and antiferromagnetic cases. Our result shows that the calculated EFGs are dominated at the Ce site by the Ce-4f states. An approximately linear relation is intuited between the main component of the EFGs and the total density of states (DOS) at Fermi level. The EFGs 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. © 2007 The American Physical Society.