Modelling the Localized to Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5

TL;DR

This paper uses first-principles calculations to model the crossover from localized to itinerant electronic states in CeIrIn5, revealing multiple hybridization gaps and explaining experimental optical spectra.

Contribution

It introduces a microscopic, first-principles approach to describe the electronic transition in CeIrIn5, linking structural features to spectral properties.

Findings

Identification of multiple hybridization gaps linked to crystal structure

Explanation of optical peak structures observed experimentally

Insights into the sensitivity of CeIrIn5 to elemental substitutions

Abstract

We address the fundamental question of crossover from localized to itinerant state of a paradigmatic heavy fermionmaterial CeIrIn5. The temperature evolution of the one electron spectra and the optical conductivity is predicted from first principles calculation. The buildup of coherence in the form of a dispersive many body feature is followed in detail and its effects on the conduction electrons and optical conductivity of the material is revealed. We find multiple hybridization gaps and link them to the crystal structure of the material. Our theoretical approach explains the multiple peak structures observed in optical experiments and the sensitivity of CeIrIn5 to substitutions of the transition metal element and may provide a microscopic basis for the more phenomenological descriptions currently used to interpret experiments in heavy fermion systems.