Self-consistent electronic structure of the refractory metal ZrB2, a pseudographite intercalation compound

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Abstract
The self‐consistent band structure of ZrB2 has been evaluated using the KKR method. It is noted that a large charge transfer is not necessary to explain many of the experimental results which can be understood in terms of the band structure and the bonding nature of the wave functions. X‐ray photoemission spectra and optical reflectance measurements are compared with the calculated density of states and joint density of states, respectively. The calculations are also discussed with reference to nuclear quadrupole experiments, Hall effect measurements, and the electronic specific heat. The similarities to intercalated graphite and related compounds are discussed and the strong bonding as reflected in the hardness and high melting point is considered.