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

Yamaoka, Hitoshi; Schwier, Eike F.; Arita, Masashi; Shimada, Kenya; Tsujii, Naohito; Jarrige, Ignace; Jiang, Jian; Hayashi, Hirokazu; Iwasawa, Hideaki; Namatame, Hirofumi; Taniguchi, Masaki; Kitazawa, Hideaki

doi:10.1103/PhysRevB.91.115139

Title: Electronic structure of the heavy-fermion caged compound ${Ce}_{3} {Pd}_{20} X_{6} (X = Si, Ge)$ studied by density functional theory and photoelectron spectroscopy

Journal Article · Mon Mar 30 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.115139· OSTI ID:1193212

Yamaoka, Hitoshi ^[1]; Schwier, Eike F. ^[2]; Arita, Masashi ^[2]; Shimada, Kenya ^[2]; Tsujii, Naohito ^[3]; Jarrige, Ignace ^[4]; Jiang, Jian ^[2]; Hayashi, Hirokazu ^[2]; Iwasawa, Hideaki ^[2]; Namatame, Hirofumi ^[2]; Taniguchi, Masaki ^[2]; Kitazawa, Hideaki ^[3]

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.

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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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Cited by: 5 works

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Multipolar phases and magnetically hidden order: Review of the heavy-fermion compound Ce(1-x)La(x)B6 Cameron, A. S.; Friemel, G.; Inosov, D. S. arXiv https://doi.org/10.48550/arxiv.1509.03588	text	January 2015
Multipolar phases and magnetically hidden order: review of the heavy-fermion compound Ce _{1− x} La _x B ₆ Cameron, Alistair S.; Friemel, Gerd; Inosov, Dmytro S. Reports on Progress in Physics, Vol. 79, Issue 6 https://doi.org/10.1088/0034-4885/79/6/066502	journal	May 2016

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Title: Electronic structure of the heavy-fermion caged compound ${Ce}_{3} {Pd}_{20} X_{6} (X = Si, Ge)$ studied by density functional theory and photoelectron spectroscopy