Electronic correlations in cerium’s high-pressure phases

Abstract

Under high pressure, cerium exhibits three distinct phases, namely , , and ϵ-cerium. It is unclear whether the 4f electronic correlations will play a vital role in these phases or not. By utilizing the combination of traditional density functional theory and single-site dynamical mean-field theory, we tried to calculate the electronic structures of cerium’s high-pressure phases. Their momentum-resolved spectral functions, total and 4f partial density of states, local self-energy functions, and 4f electronic configurations were exhaustively studied. The calculated results show that the correlated 4f bands strongly hybridize with the conducting spd bands around the Fermi level. The Matsubara self-energy functions exhibit Fermi-liquid like characteristic in the low-frequency regime. In addition, the fluctuations among the 4f atomic eigenstates are somewhat prominent (especially for the ϵ phase), which lead to slight modification of the 4f occupancy. It is suggested that the 4f electrons in these phases tend to be itinerant.