Abstract
AbstractA 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.
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