LCAO RECURSION APPROACH IN KAPPA-SPACE REPRESENTATIONS FOR THE TREATMENT OF BULK AND SURFACE PROBLEMS

The recursion method in a kappa-space representation is used to calculate the electronic density of states for bulk and surface problems. The separability property of the Hamiltonian and the Green function is consequently used to avoid the discussion of the asymptotic behaviour of the recursion coefficients. The results of the recursion calculations in kappa-space representation are compared with recursion calculations in a local basis and conventional LCAO calculations. Results are presented for silicon. The connection of local and kappa-space representations for the treatment of adsorbate systems is discussed.