Electronic structure of the heavy-fermion caged compound studied by density functional theory and photoelectron spectroscopy
- RIKEN, Hyogo (Japan)
- Hiroshima Univ., Hiroshima (Japan)
- National Institute for Materials Science, Tsukuba (Japan)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
The electronic structure of Ce₃Pd₂₀X₆ (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f⁰ (Ce⁴⁺) component with a small fraction of f¹ (Ce³⁺) component. The spectral weight of f¹ component near the Fermi level Ce₃Pd₂₀Si₆ is stronger than that for Ce₃Pd₂₀Ge₆ at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce₃Pd₂₀Si₆ compared to Ce₃Pd₂₀Ge₆.
- Research Organization:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- Grant/Contract Number:
- SC00112704
- OSTI ID:
- 1193212
- Report Number(s):
- BNL-108003-2015-JA; PRBMDO; R&D Project: LS001
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 11; ISSN 1098-0121
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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