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- W4384157209 abstract "A first principle calculation is implemented with the NaCl-type and CsCl-type structures, respectively, to reveal the structure-driven 4f electron transition in cerium monoarsenide (CeN). It is found that, for the NaCl-type structure, with increasing the lattice constants, the j=5/2 manifold undergoes the insulating→metallic transition, while the j=7/2 state maintains the insulating regime. Quasi-particle weights indicate that the electronic properties of the j=5/2 manifold are significantly renormalized by the crystal structure and/or lattice constant. 4f1 atomic configuration dominates the average occupation numbers of 4f electrons for both NaCl-type and CsCl-type structures. The structure-occupation diagram suggests that the electronic properties of 4f electrons could be modulated in terms of the crystal structure (or phase transition) and/or lattice constant (or pressure)." @default.
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- W4384157209 date "2023-10-01" @default.
- W4384157209 modified "2023-10-17" @default.
- W4384157209 title "Structure-driven electron transition in cerium mononitride: Insights from density functional theory combined with dynamical mean-field theory" @default.
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- W4384157209 doi "https://doi.org/10.1016/j.cjph.2023.07.014" @default.
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