Prediction of magnetic instability with increasing hybridization in cerium compounds

Abstract

A synthesis of first-principles electronic structure calculations and a phenomenological model of magnetic ordering of moderately delocalized light rare earth systems is employed to investigate the origins, in the electronic structure, of the sensitivity of hybridization-induced interactions to chemical environment, and the resultant striking change in magnetic behavior on going from CeSb to CeTe, both of which have rocksalt structure with a small decrease in lattice parameter.