Self-consistent band structure of the rutile dioxides NbO2, RuO2, and IrO2

Abstract

The electronic structures of the rutile dioxides ${\mathrm{NbO}}_{2}$, ${\mathrm{RuO}}_{2}$, and ${\mathrm{IrO}}_{2}$ have been determined from self-consistent semirelativistic linear muffin-tin-orbital band calculations. The basis set is completed with s and p functions from ``empty spheres'' inserted in the open parts of the structure. The band results are analyzed in terms of Fermi-surface features, band positions, x-ray photoemission spectra, and joint density-of-state functions. Comparisons with available experimental data are, in general, favorable. In particular, the effects from self-consistency are pointed out by comparison with earlier non-self-consistent band results.