Abstract
First-principles total-energy-minimization calculations show that the interface bonds are significantly strained in nominally lattice-matched ${\mathrm{In}}_{0.53}$${\mathrm{Ga}}_{0.47}$As/InP(001) heterostructures, in agreement with recent x-ray measurements. Anion intermixing at the interface reduces this strain. The calculated valence-band offset is sensitive to interface bond lengths so an energetically (meta)stable interface structure must be used. Then the calculated valence-band offset is independent of intermixing (hence measured strain) and in quantitative agreement with experiment.
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