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

In this paper, we derive a ready-to-use symmetry-invariant expansion of the full-zone 30-band k.p Hamiltonian for the Td point group. 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 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 DFT.

Automated summary

In this paper, a ready-to-use symmetry-invariant expansion of the full-zone 30-band k.p Hamiltonian for the Td point group is derived. The parameters are found by calculating the band structures of III-V materials using a state-of-the-art DFT approach and adjusting the k.p bands to match the targets. Satisfactory agreement between the k . p model and the DFT band structures is achieved for all tested zinc-blende III-V semiconductors. The fitted k . p parameters are also compared with values calculated using momentum matrix elements obtained directly from DFT.