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

Abstract A many‐body calculation is implemented on a strongly correlated metal Ce 3 Pb by density functional theory plus dynamical mean‐field theory, including 4 f −4 f electron correlation, 4 f ‐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 °, 4 f 2 , and 4 f 3 configurations give the occupation number of 4 f electrons n 4 f about 1.0, indicating the high 4 f localization in Ce 3 Pb 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.