Pressure-driven4flocalized-itinerant crossover in heavy-fermion compoundCeIn3: 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 meanfield 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 ∈ [0.6, 1.0] (here V 0 is the experimental crystal volume) at T 116 K. Upon increasing pressure, two strong peaks associated with the Ce-4 f 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-4 f electrons decline with respect to pressure. All the physical observables considered here exhibit prominent kinks or fluctuations in V/V 0 ∈ [0.80, 0.90], which are probably the desired fingerprints for the Ce-4 f localized-itinerant crossover.

Anomaly in the temperature-dependent electronic structure of the heavy-fermion compound CeB6 : A theoretical investigation by means of a first-principles many-body approach

“…So it is impossible to be a magnetic phase transition. Second, in some Ce-based heavy fermion systems, a 4 f localized-itinerant transition may take place if the external pressure or temperature reaches its critical point 37,39 . As is seen in Fig.…”

“…It has been successfully applied to investigate the physical properties of many Ce-based heavy fermion materials in recent years 15,16,[37][38][39] . In view of the correlated feature of the Ce-4 f states in CeB 6 , we adopted the DFT + DMFT method to perform charge fully self-consistent calculations to explore the fine electronic structures of CeB 6 as a function of temperature.…”

Itinerant-localized crossover and orbital dependent correlations for 4f electrons in cerium-based ternary 122 compounds

“…The DFT + DMFT method combines realistic band structure calculation by DFT with non-perturbative many-body treatment of local interaction effects in DMFT 38,39 . It has been successfully applied to investigate the physical properties of many cerium-based heavy fermion materials in recent years [3][4][5][6][7]40,41 . Here we adopted the DFT + DMFT method to perform charge fully self-consistent calculations to explore the detailed electronic structures of CeM 2 Si 2 .…”

“…For example, it was demonstrated by both experiments and theoretical calculations that pressure can be used to regulate the 4 f states of CeIn 3 from localized to delocalized. As pressure is increased, CeIn 3 will undergo an electronic Lifshitz transition companied by significant changes in the Fermi surface topology 7 . CeRu 2 Si 2 is a typical heavy-fermion compound with a large electronic specific heat coefficient γ.…”

“…It takes a metamagnetic transition at H m =7. 7 . Another interesting and well-studied example is the ceriumbased "115" system, namely CeT In 5 , where T = Co, Rh, and Ir.…”