Electronic structure properties and BCS superconductivity in β-pyrochlore oxides: KOs2O6

R. Saniz*, J. E. Medvedeva, Lin Hui Ye, T. Shishidou, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

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 leading to the observed anomalous temperature dependence of the resistivity and to the rather large specific-heat mass enhancement we obtain from the calculated density of states and the observed specific-heat coefficient. An estimate of Tc within the framework of the BCS theory of superconductivity taking into account the possible effects of spin fluctuations arising from nesting yields the experimental value.

Original languageEnglish (US)
Article number100505
Pages (from-to)100505-1-100505-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number10
DOIs
StatePublished - Sep 2004

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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