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Temperature-dependent electron properties for 4f states in cerium mononitride
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  • Ru-song Li,
  • Xiao-hua Zhou,
  • Zheng Xie,
  • ling-yun Kong,
  • Deng-wu Wang,
  • Yang Wang
Ru-song Li
Xijing University
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Xiao-hua Zhou
Xijing University
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Zheng Xie
JiangXi University of Science and Technology
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ling-yun Kong
Xijing University
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Deng-wu Wang
Xijing University
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Yang Wang
Xijing University
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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).

Peer review status:IN REVISION

26 Nov 2021Submitted to International Journal of Quantum Chemistry
26 Nov 2021Assigned to Editor
26 Nov 2021Submission Checks Completed
07 Dec 2021Reviewer(s) Assigned
30 Dec 2021Review(s) Completed, Editorial Evaluation Pending
03 Jan 2022Editorial Decision: Revise Minor
15 Jan 20221st Revision Received