Abstract
In order to reveal static and dynamic correlation effect in Ce 2 O 3 and CeO 2 with an unified theoretical framework, we perform a first principles calculation on electronic and lattice properties of these two typical correlated systems using density functional theory (DFT) schemes as well as a many-body method merging DFT with dynamical mean field theory (DMFT), taking into account the spin–orbit coupling (SOC) interaction and on-site Coulomb repulsion between Ce 4 f states. Results show that ground state of Ce 2 O 3 is in the localized 4 f 1 atomic configuration, while CeO 2 is a mixed-valence n f = 0.82 correlated system, which are in agreement with recent theoretical calculations and experimental observations. Lattice parameters, bulk modulus and band gap are also consistent with other theoretical calculations and experimental values. In order to compare with experimental angle-resolved photoemission spectrum (ARPES), momentum-resolved electronic spectrum function is also discussed.
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