Tight-binding calculations of the band structure and total energies of the various phases of magnesium

Abstract

Tight-binding calculations for Mg in a variety of crystal structures are reported using the nonorthogonal tight-binding model with parameters selected to fit accurately first-principles results. These parameters correctly predict hcp to be the stable crystal structure. We have calculated electronic properties (band structure and density of states), elastic constants, phonon frequencies at high-symmetry points, surface energies, surface electronic structure, stacking fault energies, the energy of a small cubic cluster, and finally, dynamical properties. We find good agreement with previous calculations and experiment.