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Supercells are often used in ab initio calculations to model compound alloys,surfaces and defects. One of the main challenges of supercell electronicstructure calculations is to recover the Bloch character of electroniceigenstates perturbed by disorder. Here we apply the spectral weight approachto unfolding the electronic structure of group III-V and II-VI semiconductorsolid solutions. The illustrative examples include: formation of donor-likestates in dilute Ga(PN) and associated enhancement of its optical activity,direct observation of the valence band anticrossing in dilute GaAs:Bi, and atopological band crossover in ternary (HgCd)Te alloy accompanied by emergenceof high-mobility Kane fermions. The analysis facilitates interpretation ofoptical and transport characteristics of alloys that are otherwise ambiguous intraditional first-principles supercell calculations.

Unfolding the band structure of disordered solids: from bound states to high-mobility Kane fermions