Pressure-driven 4f localized-itinerant crossover in heavy-fermion compound CeIn3: A first-principles many-body perspective

The localized-itinerant nature of Ce-4f valence electrons in heavy fermion compound CeIn3 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 CeIn3, including total and partial density of states, momentum-resolved spectral functions, and valence state histograms, are calculated in a wide pressure range where the corresponding volume compression V/V-0 is an element of [0.6,1.0] (here V-0 is the experimental crystal volume) at T congruent to 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 rise, 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 is an element of [0.80,0.90], which are probably the desired fingerprints for the Ce-4f localized-itinerant crossover.