Pressure-driven 4$f$ localized-itinerant crossover in heavy fermion compound CeIn$_{3}$: A first-principles many-body perspective

Abstract

The localized-itinerant nature of Ce-4$f$ valence electrons in heavy fermion compound CeIn$_{3}$ under pressure is studied thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The detailed evolutions of electronic structures of CeIn$_{3}$, including total and partial density of states, momentum-resolved spectral functions, and valence state histograms etc., are calculated in a wide pressure range where the corresponding volume compression $V/V_0 \in [0.6,1.0]$ (here $V_0$ is the experimental crystal volume) at $T \cong 116$ K. Upon increasing pressure, two strong peaks associated with the Ce-$4f$ states emerge near the Fermi level, and the $c$-$f$ hybridization and valence state fluctuation are enhanced remarkably. Moreover, the kinetic and potential energies raise, while the occupancy, total angular momentum, and low-energy scattering rate of the Ce-$4f$ electrons decline with respect to pressure. All the physical observables considered here exhibit prominent kinks or fluctuations in $V/V_0 \in [0.80,0.90]$, which are probably the desired fingerprints for the Ce-4$f$ localized-itinerant crossover.