Advanced

Model GW band structure of InAs and GaAs in the wurtzite phase

Zanolli, Zeila LU ; Fuchs, F.; Furthmueller, J.; von Barth, Ulf LU and Bechstedt, F. (2007) In Physical Review B (Condensed Matter and Materials Physics) 75(24).
Abstract
We report quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation (based on a model dielectric function) 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... (More)
We report quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation (based on a model dielectric function) 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, that can be thought of as a step towards self-consistency, 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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
75
issue
24
publisher
American Physical Society
external identifiers
  • wos:000247625000046
  • scopus:34347398040
ISSN
1098-0121
DOI
10.1103/PhysRevB.75.245121
language
English
LU publication?
yes
id
2b057b4b-3c01-4876-8a20-ef81d3e47faf (old id 646234)
date added to LUP
2007-12-19 09:57:03
date last changed
2017-11-19 04:08:09
@article{2b057b4b-3c01-4876-8a20-ef81d3e47faf,
  abstract     = {We report quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation (based on a model dielectric function) 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, that can be thought of as a step towards self-consistency, 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.},
  articleno    = {245121},
  author       = {Zanolli, Zeila and Fuchs, F. and Furthmueller, J. and von Barth, Ulf and Bechstedt, F.},
  issn         = {1098-0121},
  language     = {eng},
  number       = {24},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Model GW band structure of InAs and GaAs in the wurtzite phase},
  url          = {http://dx.doi.org/10.1103/PhysRevB.75.245121},
  volume       = {75},
  year         = {2007},
}