Correlated electronic structure and chemical bonding of cerium pnictides and gamma-Ce

Article

关键词: NARROW ENERGY-BANDS;    MEAN-FIELD THEORY;    MAGNETIC-PROPERTIES;    MIXED-VALENCE;    RESONANT PHOTOEMISSION;    ALPHA-CERIUM;    TRANSITION;    TEMPERATURE;    SPECTRA;    SYSTEMS;   

DOI  :  10.1103/PhysRevB.86.115116

来源: SCIE

【 摘 要 】

We present calculated spectral properties and lattice parameters for cerium pnictides (CeN, CeP, CeAs, CeSb, CeBi) and gamma-Ce, within the LDA/GGA + DMFT (local density approximation/generalized gradient approximation + dynamical mean field theory) approach. The effective impurity model arising in the DMFT is solved by using the spin-polarized T-matrix fluctuation-exchange (SPTF) solver for CeN compound and the Hubbard I (HI) solver for CeP, CeAs, CeSb, and CeBi. For all the addressed compounds, the calculated spectral properties are in reasonable agreement with measured photoelectron spectra at high binding energies. At low binding energies, the HI approximation does not manage to capture the Kondo-like peak observed for several of the Ce pnictides. Nevertheless, the calculated lattice constants are in a good agreement with available experimental data, showing that the such a peak does not play a major role on the bonding properties. Furthermore, the HI calculations are compared to a simpler treatment of the Ce 4f electron as corelike in LDA/GGA for CeP, CeAs, CeSb, and CeBi, and the two approaches are found to give similar results.

【 授权许可】

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