Extension of the NRL tight-binding method to include f orbitals and applications in Th, Ac, La and Yb

The original Naval Research Laboratory Tight-Binding (NRL-TB) methodology was designed to only include s, p, and d orbitals in the basis. Because of this limitation, materials which have f orbitals in their valence bands could not be modeled by the current program. In this work we have expanded the NRL-TB method to account for f orbital interactions and used the modified program to investigate Thorium, Actinium, Lanthanum and Ytterbium, materials whose properties are influenced by f electrons. Using the improved program, we were able to develop a set of Slater–Koster polynomial coefficients for these materials that accurately compute properties such as total energy (fcc, bcc, sc, hcp, and diamond), energy bands, density of states, elastic constants, and phonon frequencies.