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

TL;DR

This paper develops a symmetry-invariant 30-band k.p Hamiltonian for III-V semiconductors, calibrates it with DFT calculations, and provides new parameter values for accurate band structure modeling.

Contribution

It introduces a symmetry-invariant expansion of the 30-band k.p model and determines many unknown parameters for III-V compounds using DFT data.

Findings

Achieved good agreement between k.p model and DFT band structures.

Provided new parameter values for the 30-band k.p model.

Validated parameters through comparison with momentum matrix elements.

Abstract

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