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Deformation potentials at the top of valence bands in semiconductors: Ab initio pseudopotential calculations.

Ab initio pseudopotential calculations of optical and acoustic deformation potentials for nine typical semiconductors, Si, AlSb, GaAs, GaP, GaSb, InP, InAs, InSb, and AlAs, are carried out systematically. The optical-deformation-potential values are, overall, larger than previous self-consistent calculations by the linear combination of muffin-tin orbitals (LMTO) method and are closer to experiments. The acoustic-deformation-potential values have the same sign as LMTO calculations. They are found to be sensitive to potential perturbed by strain, and therefore the previous, simpler empirical-pseudopotential calculations based on rigid-pseudopotential form factors generate incorrect sign and magnitude for acoustic deformation potentials. The internal-strain parameters for these semiconductors are found to have the same order of magnitude and same chemical trends as LMTO calculations, with, however, different values.