Tight-binding Hamiltonians for realistic electronic structure calculations

This article, written in honor of Eleftherios N. Economou, contains a short summary of work one of us carried out some 20 years ago in collaboration w ith Lefteris and reports on recent developments on the use of tight-binding Hamiltonians to perform accurate and efficient electronic structure calcul ations. More specifically. in this work we use the newly developed NRL tigh t-binding method to explore the existence of metastable phases in transitio n metals, present new Slater-Koster parametrizations of cubic perovskite ma terials and provide an extension of the Slater-Koster approach that include s the spin-orbit interaction. (C) 2001 Elsevier Science B.V. All rights res erved.