Abstract
Ground-state electronic and cohesive properties of the pure compounds GaAs and AlAs and of the (GaAs)1(AlAs)1 (001) superlattice are investigated using a highly precise local-density all-electron total-energy band-structure approach the self-consistent full-potential linearized augmented-plane-wave (FLAPW) band method to obtain the energy bands, density of states, and total energies. The effects of Ga 3d states, spin-orbit interactions, and pressure on the energy gap are analyzed quantitatively. The energy gap of the (1×1) superlattice is found to be direct. The instability of the (1×1) superlattice relative to the constituent pure compounds at T=0 is determined from total-energy differences to be 13.5 meV.
| Original language | English |
|---|---|
| Pages (from-to) | 1970-1977 |
| Number of pages | 8 |
| Journal | Physical Review B |
| Volume | 38 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 1988 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Structural and electronic properties of bulk GaAs, bulk AlAs, and the (GaAs)1(AlAs)1 superlattice. / Min, B. I.; Massidda, S.; Freeman, Arthur J.
In: Physical Review B, Vol. 38, No. 3, 1988, p. 1970-1977.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Structural and electronic properties of bulk GaAs, bulk AlAs, and the (GaAs)1(AlAs)1 superlattice
AU - Min, B. I.
AU - Massidda, S.
AU - Freeman, Arthur J
PY - 1988
Y1 - 1988
N2 - Ground-state electronic and cohesive properties of the pure compounds GaAs and AlAs and of the (GaAs)1(AlAs)1 (001) superlattice are investigated using a highly precise local-density all-electron total-energy band-structure approach the self-consistent full-potential linearized augmented-plane-wave (FLAPW) band method to obtain the energy bands, density of states, and total energies. The effects of Ga 3d states, spin-orbit interactions, and pressure on the energy gap are analyzed quantitatively. The energy gap of the (1×1) superlattice is found to be direct. The instability of the (1×1) superlattice relative to the constituent pure compounds at T=0 is determined from total-energy differences to be 13.5 meV.
AB - Ground-state electronic and cohesive properties of the pure compounds GaAs and AlAs and of the (GaAs)1(AlAs)1 (001) superlattice are investigated using a highly precise local-density all-electron total-energy band-structure approach the self-consistent full-potential linearized augmented-plane-wave (FLAPW) band method to obtain the energy bands, density of states, and total energies. The effects of Ga 3d states, spin-orbit interactions, and pressure on the energy gap are analyzed quantitatively. The energy gap of the (1×1) superlattice is found to be direct. The instability of the (1×1) superlattice relative to the constituent pure compounds at T=0 is determined from total-energy differences to be 13.5 meV.
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U2 - 10.1103/PhysRevB.38.1970
DO - 10.1103/PhysRevB.38.1970
M3 - Article
VL - 38
SP - 1970
EP - 1977
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 3
ER -