Abstract
In order to elucidate the temperature-dependent valence state of Ce ion
and the occupation number of Ce 4f electrons in cerium mononitride
(CeN), we perform an ab initio calculation on CeN by using a many-body
scheme combing density functional theory (DFT) with dynamical mean field
theory (DMFT), taking into account the spin-orbit coupling (SOC)
interaction and on-site Coulomb repulsion between Ce 4f electrons.
Results demonstrate that Ce 4f j=5/2 and j=7/2 manifolds undergo
insulating-metallic transition with the increasing of temperature. Ce
4f-conduction electrons hybridization, f-f correlation, SOC interaction
and final state effects yield a complicated spectrum function in CeN. Ce
4f atomic configuration transition and hybridization might be
responsible for the temperature-dependent occupancy number of Ce 4f
electrons and the mixed-valence state in CeN. A fact that localization
of Ce 4f electrons, i.e., 4f1 configuration or Ce3+ valence, increases
with the increasing of temperature could account for the experimentally
observed lattice constant versus temperature data. Finally, the
so-called quasiparticle band structure is also discussed for comparison
with experimental angle-resolved photoemission spectrum (ARPES).