Energy Bands and Optical Properties of HgTe and CdTe Calculated on the Basis of the Tight‐Binding Model with Spin–Orbit Interaction

It is shown that inclusion of spin–orbit interaction and omission of the usual two‐center approximation in the second neighbour Slater‐Koster tight‐binding method leads to an improved interpolation formula for the energy bands of II–VI semiconducting compounds such as CdTe. Due to the inclusion of spin–orbit interaction it is possible to obtain the inverted band structure of HgTe. Reflectivity spectra are computed in fairly good agreement with experiment, up to 5 eV. A detailed discussion of critical points contributed to E1, E1 + Δ1 and E2, maxima is carried out. Moreover, the local properties near the γ point (e.g. effective mass, g factor, Kane's matrix element P, nonparabolicity, warping) of the valence and conduction bands are found to be in excellent agreement with experimental data.