K$_2$Cr$_8$O$_{16}$ predicted as a half-metallic ferromagnet: Scenario for a metal-insulator transition

Details K$_2$Cr$_8$O$_{16}$ predicted as a half-metallic ferromagnet: Scenario for a metal-insulator transition K$_2$Cr$_8$O$_{16}$ predicted as a half-metallic ferromagnet: Scenario for a metal-insulator transition

2009-06-08

arxiv.org/abs/0906.1408v2

Phys. Rev. B 80, 024416 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

7 pages, 7 figures; minor modifications; Phys. Rev. B, in press

Scientific paper

10.1103/PhysRevB.80.024416

Based on the first-principles electronic structure calculations, we predict that a chromium oxide K$_2$Cr$_8$O$_{16}$ of hollandite type should be a half-metallic ferromagnet where the Fermi level crosses only the majority-spin band, whereas the minority-spin band has a semiconducting gap. We show that the double-exchange mechanism is responsible for the observed saturated ferromagnetism. We discuss possible scenarios of the metal-insulator transition observed at low temperature and we argue that the formation of the incommensurate, long-wavelength density wave of spinless fermions caused by the Fermi-surface nesting may be the origin of the opening of the charge gap.

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