| Abstract: | A new method is proposed for determining the local electronic structure of an infinite or a semi-infinite crystal using asymptotically accurate boundary conditions imposed on the matrix elements of Green's functions in the lattice point representation for the boundary atoms of the cluster. The boundary conditions are determined in a self-consistent manner from cluster calculations. Introduction of these conditions is equivalent to the calculation of the out-of-cluster region of the crystal; this gives a continuous spectrum of electronic states, which is in good agreement with the crystal spectrum. Institute of Semiconductor Physics, Siberian Branch, Russian Academy of Sciences. Translated fromZhurmal Struktumoi Khimii, Vol. 37, No. 1, pp. 3–13, January–February, 1996. Translated by I. Izvekova |
