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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

Abstract

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:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1193212
Report Number(s):
BNL-108003-2015-JA
Journal ID: ISSN 1098-0121; PRBMDO; R&D Project: LS001
Grant/Contract Number:
SC00112704
Resource Type:
Journal Article: 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Yamaoka, Hitoshi, Schwier, Eike F., Arita, Masashi, Shimada, Kenya, Tsujii, Naohito, Jarrige, Ignace, Jiang, Jian, Hayashi, Hirokazu, Iwasawa, Hideaki, Namatame, Hirofumi, Taniguchi, Masaki, and Kitazawa, Hideaki. Electronic structure of the heavy-fermion caged compound Ce3Pd20X6(X=Si,Ge) studied by density functional theory and photoelectron spectroscopy. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.115139.
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. Electronic structure of the heavy-fermion caged compound Ce3Pd20X6(X=Si,Ge) studied by density functional theory and photoelectron spectroscopy. United States. doi:10.1103/PhysRevB.91.115139.
Yamaoka, Hitoshi, Schwier, Eike F., Arita, Masashi, Shimada, Kenya, Tsujii, Naohito, Jarrige, Ignace, Jiang, Jian, Hayashi, Hirokazu, Iwasawa, Hideaki, Namatame, Hirofumi, Taniguchi, Masaki, and Kitazawa, Hideaki. Mon . "Electronic structure of the heavy-fermion caged compound Ce3Pd20X6(X=Si,Ge) studied by density functional theory and photoelectron spectroscopy". United States. doi:10.1103/PhysRevB.91.115139. https://www.osti.gov/servlets/purl/1193212.
@article{osti_1193212,
title = {Electronic structure of the heavy-fermion caged compound Ce3Pd20X6(X=Si,Ge) studied by density functional theory and photoelectron spectroscopy},
author = {Yamaoka, Hitoshi and Schwier, Eike F. and Arita, Masashi and Shimada, Kenya and Tsujii, Naohito and Jarrige, Ignace and Jiang, Jian and Hayashi, Hirokazu and Iwasawa, Hideaki and Namatame, Hirofumi and Taniguchi, Masaki and Kitazawa, Hideaki},
abstractNote = {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.},
doi = {10.1103/PhysRevB.91.115139},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 11,
volume = 91,
place = {United States},
year = {Mon Mar 30 00:00:00 EDT 2015},
month = {Mon Mar 30 00:00:00 EDT 2015}
}

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