| The current NRL Tight-Binding suite of programs was designed to only include s, p, and d orbitals in the basis. Because of this limitation, materials which have significant f orbital interactions could not be modeled in the current program. My dissertation expanded the NRL Tight Binding program to account for f orbital interactions and then used the modified program to investigate Thorium and Actinium, materials whose properties are influenced by the f electrons. Using the improved program, I was able to develop a set of Slater-Koster polynomial coefficients for both Thorium and Actinium which accurately reflected experimental properties such as total energy (fcc, bcc, sc, hcp, and diamond), energy bands, density of states, elastic constants, and phonon frequencies. |
