Recursion method for binary intermetallic compounds

Abstract

The asymptotic behaviour of the recursion coefficients is studied. It is shown that the inclusion of tight-binding interactions between second nearest neighbours in ordered binary systems produced undamped asymptotic oscillations of the recursion coefficients. A method for testing continued fractions with this sort of behaviour of the coefficients is presented and tested for the case of the binary chain of the s orbitals. The resulting local densities of states consist of two bands with different widths. The formalism is applied to intermetallic compounds with B2 (CsCl) structure. Local partial densities of states are given for bulk TiFe and CuZn. The local partial densities of states are good approximations for X-ray L spectra, although only d orbitals have been included.