Valence-band-offset transitivity at HgTe/CdTe, HgTe/InSb, and CdTe/InSb interfaces

Abstract

The valence-band offsets (\ensuremath{\Lambda}) at HgTe/CdTe, HgTe/InSb, and CdTe/InSb interfaces have been calculated using a first-principles pseudopotential method and the local-density approximation for the exchange-correlation potential. The effects of the semicore d electrons of Hg, Cd, and In were taken into account by including nonlinear core exchange-correlation corrections. The calculated values of \ensuremath{\Lambda} are in very good agreement with all-electron linear-muffin-tin-orbital results where the d electrons are fully relaxed, and are also in good agreement with the available experimental results. The transitivity rule is found to be reasonably well fulfilled, contrary to what was previously thought.