Electronic structure of cubic sodium tungsten bronze

摘要: The electronic band structure of cubic ${\mathrm{NaWO}}_{3}$ has been calculated self-consistently with the semirelativistic linear muffin-tin orbital method. inclusion relativistic shifts and self-consistent charge transfer substantially modifies position width valence bands, bringing them into much better agreement photoemission experiments than earlier calculations. Despite fact that Na 3s lies above Fermi level, there is a net about one electron per atom to sites from W O atoms.