| Abstract: | A system of tight-binding equations for the electron wave function in infinite, semi-infinite, or interface crystals with point defects is transformed to a finite system for the coefficients of specially constructed converging and diverging waves. The solution of this finite system allows the construction of the electron wave function over all space. This makes it possible to calculate the electronic structure of a defect and its “images” in the various experimental methods used for studying defects in the bulk, on the surface, and at the interface of crystals, without conventional structural simplifications. The proposed method is applied to the calculation of point defects in a two-dimensional square lattice. G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 6, pp. 985–993, November–December, 1996. Translated by I. Izvekova |
