On the calculation of the electronic structure of a semi-infinite crystal in the LMTO-Tight-Binding approximation

A method based on solving Dyson equations for the Green function of a semi-infinite crystal is proposed for calculation of the electronic structure in the LMTO-TB approximation. Local density of states (LDS) for the bulk and for the first two atomic layers on the Ir(111) surface is calculated as an example. LDS for the center of the surface Brillouin zone is compared to a photoemission spectrum for emission perpendicular to the Ir(111) surface.