An approximate method of self-consistent electronic structure calculations of a crystal surface. The Ir(111) surface

The Slater approximation for atomic electron energies is employed to calculate the electronic structure of the Ir(111) surface. The results are used to estimate the shift of the 4f_7/2 level on the surface relative to its position in the volume. The electron state densities in the neighborhood of the center of the surface Brillouin zone (SBZ) are compared with photoelectronic spectra for emission normal to the Ir(111) surface. On this basis, the accuracy of this approximation is estimated. Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 1, pp. 17–24, January–February, 1994. Translated by O. Kharlamova