Tight-binding calculations of the band structure and phases of Zinc and Cadmium

Tight-binding calculations for Zn and Cd in a variety of crystal structures have been examined using the NRL non-orthogonal tight-binding model with parameters selected to accurately fit the first-principles results. These parameters correctly predict hcp to be the stable crystal structure for both Zn and Cd and reproduce well the first-principles band structure. We have calculated other properties, which were not included in the fit, such as elastic constants, bulk phases, the vacancy formation energy and phonon frequencies. We find good agreement with available calculations and experiment.