Tight-Binding Calculation of Electronic and Elastic Properties of Ge

Abstract

By accurately fitting the tight-binding (TB) parameters to ab-initio band structures from different tetrahedral volumes, the TB parameters have been adjusted for germanium. The model has short-range radial form similar to the tight-binding Hamiltonian of Goodwin, Skinner, and Pettifor. However, the properties of the higher-coordinated metallic structures are well described by the model in addition to those of the lower-coordinated covalent structures. This one reproduces accurately the band structures of germanium polytypes (cubic diamond (cd), hexagonal diamond (hd), body-centered-tetragonal (β-Sn), simple cubic (s.c.), body-centered-cubic (b.c.c.), simple hexagonal (s.h.), face-centered-cubic (f.c.c.), and compact-hexagonal (h.c.p.)) and gives a good description of the elastic constants for germanium in the diamond structure.