2015
DOI: 10.1103/physrevb.91.115139
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Electronic structure of the heavy-fermion caged compoundCe3Pd20X6(X=Si,Ge)

Abstract: The electronic structure of Ce3Pd20X6 (X = Si, Ge) has been studied by using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicate that the Ce atoms in 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 hand, show only a negligible magnetic m… Show more

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Cited by 6 publications
(12 citation statements)
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“…17 (a)] having a Γ 8 ground state with a Γ 7 excited state some 3.9 meV above this [176,177], whilst the 4a fcc lattice cerium ions seem to possess a Γ 7 ground state [174,178,179]. Interestingly enough, when taking into account the lack of contribution of the fcc lattice, the magnetic environment of Ce 3 Pd 20 Si 6 echoes that of CeB 6 [176,179], and Goto et al have noted that with the inter-site distance of the simple cubic lattice being larger in Ce 3 Pd 20 Si 6 than for CeB 6 , one might expect the inter-site coupling to be correspondingly weaker, which may account for the reduced temperature scales in this material.…”
Section: Ce X Prmentioning
confidence: 99%
“…17 (a)] having a Γ 8 ground state with a Γ 7 excited state some 3.9 meV above this [176,177], whilst the 4a fcc lattice cerium ions seem to possess a Γ 7 ground state [174,178,179]. Interestingly enough, when taking into account the lack of contribution of the fcc lattice, the magnetic environment of Ce 3 Pd 20 Si 6 echoes that of CeB 6 [176,179], and Goto et al have noted that with the inter-site distance of the simple cubic lattice being larger in Ce 3 Pd 20 Si 6 than for CeB 6 , one might expect the inter-site coupling to be correspondingly weaker, which may account for the reduced temperature scales in this material.…”
Section: Ce X Prmentioning
confidence: 99%
“…Such an effect was observed, for example, by transport measurements in the prototypical QCP system YbRh 2 (Si 1−x Ge x ) 2 at the critical field of the lowtemperature antiferromagnetic (AFM) phase [1, 2]. Recently, the list of QCP materials was extended with the cubic Kondo lattice compound Ce 3 Pd 20 Si 6 [3][4][5], whose magnetic phase diagram comprises an antiferroquadrupolar (AFQ) phase below T Q = 0.5 K and an AFM phase at even lower temperatures. For the latter phase, a field-induced QCP was observed at the critical field B * = 0.9 T and the concomitant FS reconstruction was related to the destruction of the Kondo effect [3].…”
mentioning
confidence: 99%
“…A thorough understanding of local site symmetry is essential for spectral data interpretation, and we will now discus it for each Pd site. The results clearly indicate that the lattice contribution is negligible in the resulting EFG tensor and that the effect of local polarization of p-orbitals in Si [30] is the dominant cause of the V xx ≈ 0 value.…”
Section: Local Site Symmetriesmentioning
confidence: 86%
“…We employed DFT to calculate the EFG tensor. Similar calculations were previously used to analyze photoelectron spectroscopy results of this system [30].…”
Section: A Dft Calculationmentioning
confidence: 92%