Band structure and x-ray photoelectron spectrum of ZrB2

Abstract

The band structure and the density of states of Zr${\mathrm{B}}_2$ have been calculated by an augmented-plane-wave method and compared with the observed x-ray photoelectron spectrum of valence band. The theoretical energy-distribution curve obtained by using the Kohn-Sham exchange potential was in good agreement with the experimental one. The calculated density of states at the Fermi level and the interband transition energies at the $\Gamma$ point were consistent with the available experimental data of a low-temperature specific heat and a reflectance measurement. The band structure shows that the bonding nature of Zr${\mathrm{B}}_2$ can be explained by a combination of the graphitic bonding model of boron network and the hep-metal bonding model of zirconium.