Band structure parameters of wurtzite and zinc-blende GaAs under strain in the GW approximation

Abstract

Quasiparticle self-consistent GW calculations are used to study the band structure in wurtzite and zinc-blende GaAs. The band-gap change between wurtzite and zinc blende is found to be sensitive to lattice constant and $k$-point convergence of the GW self-energy. Furthermore, the conduction-band minimum can switch between ${\ensuremath{\Gamma}}_{1}$ and ${\ensuremath{\Gamma}}_{3}$ character as a function of strain and the valence-band maximum can cross over from ${\ensuremath{\Gamma}}_{5}$ to ${\ensuremath{\Gamma}}_{1}$ under compressive uniaxial strain. The Kohn-Luttinger and Rashba-Sheka-Pikus effective Hamiltonian band structure parameters of zinc-blende and wurtzite GaAs, respectively, are determined from these first-principles band structure calculations. The uniaxial and homogeneous strain dependence of the band structure are studied and summarized in the appropriate strain deformation potential parameters.