An Experimental and Theoretical Study of the Variation of 4f Hybridization Across the La1-xCexIn3 Series

TL;DR

This study combines experimental structural analysis and theoretical modeling to explore how 4f-electron hybridization varies across the La1-xCexIn3 series, revealing distinct atomic displacement behaviors linked to electron hybridization.

Contribution

It provides a comprehensive analysis of structural and electronic variations in La1-xCexIn3, integrating neutron/X-ray diffraction with band theory to understand hybridization effects.

Findings

In and rare-earth site ADPs show x-dependent distortions

Hybridization causes distinct atomic displacement patterns

Theoretical models explain the observed structural deformations

Abstract

Crystal structures of a series of La1-xCexIn3 (x = 0.02, 0.2, 0.5, or 0.8) intermetallic compounds have been investigated by both neutron and X-ray diffraction, and their physical properties have been characterized by magnetic susceptibility and specific heat measurements. Our results emphasize atypical atomic displacement parameters (ADP) for the In and the rare-earth sites. Depending on the x value, the In ADP presents either an "ellipsoidal" elongation (La-rich compounds) or a "butterfly-like" distortion (Ce-rich compounds). These deformations have been understood by theoretical techniques based on the band theory and are the result of hybridization between conduction electrons and 4f-electrons.