Band structure calculation and photoemission analysis of iridium

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Abstract
A fully relativistic first-principles band structure calculation on iridium is presented. The energy range covers both the occupied electron bands which originate in the free atomic 5d and 6s levels, and the excited bands up to 30 eV above the Fermi level EF. The calculation is based on the Hedin-Lundqvist form of the exchange-correlation potential and was carried to self-consistency including 525 k points in the irreducible wedge of the Brillouin zone. Complete relaxation of all core states was allowed for. The results are compared with a recent angle-resolved photoemission study by van der Veen et al. (1980). The experimental values for critical points in the band structure of both valence and final states agree with the respective special points of the authors' bands within experimental error. In addition, most of the rich structure seen in the photoemission spectra can be quantitatively interpreted in terms of the energy bands.

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