Electronic structure of CeCo$_{1-x}$Fe$_x$Ge$_3$ studied by X-ray photoelectron spectroscopy and first-principles calculations

P. Skokowski; K. Synoradzki; M. Werwiński; A. Bajorek; G. Chełkowska; T. Toliński

doi:10.1016/j.jallcom.2019.02.056

paper

Electronic structure of CeCo $_{1 - x}$ Fe $_{x}$ Ge $_{3}$ studied by X-ray photoelectron spectroscopy and first-principles calculations

arXiv:2503.18598 · doi:10.1016/j.jallcom.2019.02.056

Abstract

A transformation between the magnetically ordered CeCoGe $_{3}$ and heavy fermion CeFeGe $_{3}$ is isostructural but not isoelectronic, therefore the characterization of the electronic structure of the CeCo $_{1 - x}$ Fe $_{x}$ Ge $_{3}$ series is of special importance. We report both the experimental investigation by the X-ray photoelectron spectroscopy (XPS) measurements and the first-principles calculations within the full-potential local-orbital (FPLO) scheme based on the density functional theory. Experimentally, we investigate mainly the valence band and the Ce $3 d$ spectra, both giving the possibility to conclude about the level of the $f$ states localization. Computationally, we investigate the most characteristic CeCoGe $_{3}$ , CeCo $_{0.5}$ Fe $_{0.5}$ Ge $_{3}$ , and CeFeGe $_{3}$ compositions. Based on the electronic band structure results, we calculate the X-ray photoelectron spectra of the valence band. We consider the effects of the spin-orbit coupling and intra-atomic Hubbard U repulsion. Furthermore, we discuss the charge distribution and occupation of valence-band orbitals. The experimentally observed evolution of the 3 $d$ band with the Fe concentration is related to the decrease of the number of electrons and reduction of the 3 $d$ photoionization cross-sections. Calculations indicate that charge is transferred mainly from the Ce to Ge sites and the bondings are formed mainly by the Ce 5 $d$ , Fe/Co 3 $d$ , and Ge 4 $p$ and 4 $s$ orbitals.

Electronic structure of CeCo1−x​Fex​Ge3​ studied by X-ray photoelectron spectroscopy and first-principles calculations

Abstract

References in corpus (6)

Electronic structure of CeCo $_{1 - x}$ Fe $_{x}$ Ge $_{3}$ studied by X-ray photoelectron spectroscopy and first-principles calculations