An Experimental and Theoretical Study of the Variation of 4f Hybridization Across the La_1−<i>x</i>Ce_<i>x</i>In₃ Series

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.