Localization degree of 4f electrons in Ce3Pb intermetallic compound: A DFT + DMFT study

Abstract

AbstractA many‐body calculation is implemented on a strongly correlated metal Ce3Pb by density functional theory plus dynamical mean‐field theory, including 4f−4f electron correlation, 4f‐conduction electron hybridization and relativistic effects. Calculation results suggest that j = 5/2 and j = 7/2 manifolds are in partially filled and empty states, respectively. Negligible contributions of 4 f°, 4f2, and 4f3 configurations give the occupation number of 4f electrons n4f about 1.0, indicating the high 4f localization in Ce3Pb above T = 300 K, in accord with the Bader charge analysis, electron localization function and charge density difference. The detailed analysis of the spectra features yields the quasi‐particle peak, Kondo resonance peak as well as Hubbard bands close to Fermi level. Finally, the quasi‐particle band structure is estimated to compare with the potential angle‐resolved photoemission spectrum.