Abstract
The valence-band offset Δ at the lattice-matched GaAs/AlAs(001) interface is derived from highly precise self-consistent all-electron local-density band-structure calculations of the (GaAs(AlAs(001) superlattices (with n≤3). We calculate Δ by using the core levels—available uniquely from an all-electron approach—as reference energies. Since these are experimentally accessible quantities, a direct comparison with experiment is, in principle, possible. We find that Δ=0.5±0.05 eV, in very good agreement with recent experimental results (Δ=0.45–0.55 eV). Calculated core-level shifts are also compared with experiment. These results, which are closely related to changes in the charge-density distribution at the interface, contribute to understanding the underlying mechanism of the band discontinuity.
- Received 10 March 1987
DOI:https://doi.org/10.1103/PhysRevB.35.9871
©1987 American Physical Society