Invariant expansion of the 30-band k.p model and its parameters for III-V compounds

Abstract

In this work we derive a ready-to-use symmetry invariant expansion of the full-zone 30-band k•p Hamiltonian for the T d point group. In order to find respective parameters, the band structures of III-V materials were calculated within a state-of-the-art Density Functional Theory (DFT) approach and used next as targets to adjust the k•p bands. A satisfactory agreement of the k•p model with the DFT band structures, for all the tested zinc blende III-V semiconductors, has been achieved. Values of many of the parameters have not been known so far. We also compare the fitted k • p parameters with the values calculated using momentum matrix elements obtained directly from the DFT.