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Title: Electronic structure of the heavy-fermion caged compound Ce3Pd20X6(X=Si,Ge) studied by density functional theory and photoelectron spectroscopy

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.
Authors:
 [1] ;  [2] ;  [2] ;  [2] ;  [3] ;  [4] ;  [2] ;  [2] ;  [2] ;  [2] ;  [2] ;  [3]
  1. RIKEN, Hyogo (Japan)
  2. Hiroshima Univ., Hiroshima (Japan)
  3. National Institute for Materials Science, Tsukuba (Japan)
  4. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
OSTI Identifier:
1193212
Report Number(s):
BNL--108003-2015-JA
Journal ID: ISSN 1098-0121; PRBMDO; R&D Project: LS001
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 11; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE