Abstract
We investigate the electronic structure of a conventional superconductor, ZrB12, employing multiband Hubbard model and configuration interaction calculations. The calculated spectral functions within the cluster approximation provide a remarkable representation of both3d and 3p spectra of Zr2+ species for the same set of electron–electron interaction parameters. Despite ZrB12 being a 4d transition metal based conventional superconductor, the electron correlation strength is found to be large. Ironically, the charge transfer energy is found to be smaller than the correlation strength placing this material in the charge transfer regime in the Zaanen–Swatzky–Allen phase diagram, which is unusual for early transition metal based systems.
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