Model GW band structure of InAs and GaAs in the wurtzite phase
(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:
https://lup.lub.lu.se/record/646234
- author
- Zanolli, Zeila LU ; Fuchs, F. ; Furthmueller, J. ; von Barth, Ulf LU and Bechstedt, F.
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review B (Condensed Matter and Materials Physics)
- volume
- 75
- issue
- 24
- article number
- 245121
- 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
- 2016-04-01 16:07:11
- date last changed
- 2022-02-05 06:01:00
@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.}},
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}},
doi = {{10.1103/PhysRevB.75.245121}},
volume = {{75}},
year = {{2007}},
}