| Issue |
Europhys. Lett.
Volume 33, Number 5, February II 1996
|
|
|---|---|---|
| Page(s) | 383 - 390 | |
| Section | Condensed matter: electronic structure, electrical, magnetic and optical properties | |
| DOI | https://doi.org/10.1209/epl/i1996-00351-x | |
| Published online | 01 September 2002 | |
Origins of k · p errors for [001] GaAs/AlAs heterostructures
1
National Renewable
Energy Laboratory - Golden, CO 80401, USA
2
Department of Physics, Technion-Israel
Institute of Technology - Haifa, 32000, Israel
Received:
5
September
1995
Accepted:
3
January
1996
The 
method + envelope
function combination
used for semiconductor heterostructures is based on
approximations
dubious under some conditions.
We directly compare 8-band
with pseudopotential results for [001]
GaAs/AlAs superlattices and quantum wells
with all
input parameters directly computed from
bulk GaAs and AlAs pseudopotential bands.
We find generally very good agreement for zone-center
hole states within 
meV of
the GaAs valence band maximum, but i) systematic errors
deeper in the valence band and
ii) qualitative
errors for even the lowest conduction bands with appreciable contributions
from off-
zinc-blende states.
We trace
these errors to inadequate description
of bulk GaAs and AlAs band dispersion away from the zone center.
PACS: 73.20.Dx – Electron states in low-dimensional structures (including quantum wells, superlattices, layer structures, and intercalation compounds) / 71.10.+x – General theories and computational techniques (including many-body perturbation theory, density-functional theory, atomic sphere approximation methods, Fourier decomposition methods, etc.)
© EDP Sciences, 1996
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