2004
DOI: 10.1103/physrevb.70.100505
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Electronic structure properties and BCS superconductivity inβ-pyrochlore oxides:KOs2O6

Abstract: We report a first-principles density-functional calculation of the electronic structure and properties of the recently discovered superconducting β-pyrochlore oxide KOs2O6. We find that the electronic structure near the Fermi energy EF is dominated by strongly hybridized Os-5d and O-2p states. A van Hove singularity very close to EF leads to a relatively large density of states at EF, and the Fermi surface exhibits strong nesting along several directions. These features could provide the scattering processes l… Show more

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Cited by 42 publications
(42 citation statements)
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“…The evolution of the bandstructure for the β pyrochlores from Cs to K is unexpectedly subtle, as reported in previous study [12,15,16]. Because almost no contributions to the bandstructure arise from alkali metals in β, the bandstructure is roughly scaled to the lattice constant: the smaller the lattice, where larger hybridizations occur, the smaller the calculated DOS, as shown in Fig.…”
Section: Bandstructure Calculationsmentioning
confidence: 70%
“…The evolution of the bandstructure for the β pyrochlores from Cs to K is unexpectedly subtle, as reported in previous study [12,15,16]. Because almost no contributions to the bandstructure arise from alkali metals in β, the bandstructure is roughly scaled to the lattice constant: the smaller the lattice, where larger hybridizations occur, the smaller the calculated DOS, as shown in Fig.…”
Section: Bandstructure Calculationsmentioning
confidence: 70%
“…21,42,72,73) The band structure near the Fermi level is given by a manifold of 12 bands arising from Os 5d and O 2p states with a total bandwidth of $3 eV. The formal valence of the metals is A þ or Os 5:5þ .…”
Section: Basic Electronic Structures Of the -Pyrochlore Oxidesmentioning
confidence: 99%
“…Although band structure calculations show that the K ion does not influence the density of states (DOS) at the Fermi level [7,8], it seems to affect several key properties [9]. In particular, the first order phase transition revealed by specific heat measurements in magnetic fields at the temperature T p ≈ 7.5 K has been ascribed to a "freezing" of its rattling motion [10].…”
mentioning
confidence: 99%