Improved tight-binding parametrization for the simulation of stacking faults in aluminum

We refit the Naval Research Laboratory tight-binding parametrization for aluminum by Mehl et al. [Phys. Rev. B 61, 4894 (2000)] to a database generated via full potential linearized augmented plane-wave density-functional theory calculations. This is performed using a global optimization algorithm paying particular attention to reproducing the correct order of the angular symmetries of the tight binding fcc and bcc band structures. The resulting parametrization is found to better predict the hcp phase and both the stable and unstable planar stacking fault defect energies.