Ce 4f Electronic Spectrum Function in Ce3Al Intermetallic Compound Studied Via a Many‐body Method

A first principle calculation is performed on Ce3Al by means of density functional theory combined with dynamical mean-field theory. We find that j = 5/2, j = 7/2 components are in the metallic and insulating regimes, respectively. Itinerant 4f electrons result in the so-called virtual charge fluctuations in the context of Kondo model with an average occupancy number of 4f electrons about 1.0. Finally, the so-called quasiparticle band structure is also discussed for comparison with experimental angle-resolved photoemission spectrum.