GW band structure of InAs and GaAs in the wurtzite phase

Abstract

We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study of the zinc-blende phase within the same approximations. In the InAs compound the In 4d electrons play a very important role: whether they are frozen in the core or not, leads either to a correct or a wrong band ordering (negative gap) within the Local Density Appproximation (LDA). We have calculated the GW band structure in both cases. In the first approach, we have estimated the correction to the pd repulsion calculated within the LDA and included this effect in the calculation of the GW corrections to the LDA spectrum. In the second case, we circumvent the negative gap problem by first using the screened exchange approximation and then calculating the GW corrections starting from the so obtained eigenvalues and eigenfunctions. This approach leads to a more realistic band-structure and was also used for GaAs. For both InAs and GaAs in the wurtzite phase we predict an increase of the quasiparticle gap with respect to the zinc-blende polytype.

9 pages, 6 figures, 3 tables

References in corpus (4)

• First-principles studies of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs
• Tunable effective g-factor in InAs nanowire quantum dots
• Quantum confinement effects in InAs-InP core-shell nanowires
• Fabrication, optical characterization and modeling of strained core-shell nanowires

Cited by in corpus (4)

• Quantum confinement effects in InAs-InP core-shell nanowires
• The influence of atmosphere on the performance of pure-phase WZ and ZB InAs nanowire transistors
• Scanning tunneling microscopy with InAs nanowire tips
• Band gaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity model