Journal article Open Access

# "Special Quasirandom Structures,"

Zunger, Alex; Wei, S.-H.; Ferreira, L. G.; Bernard, James E.; Je, Bernard

Structural models used in calculations of properties of substitutionally random A1-xBx alloys are usually constructed by randomly occupying each of the N sites of a periodic cell by A or B. We show that it is possible to design special quasirandom structures'' (SQS's) that mimic for small N (even N=8) the first few, physically most relevant radial correlation functions of a perfectly random structure far better than the standard technique does. We demonstrate the usefulness of these SQS's by calculating optical and thermodynamic properties of a number of semiconductor alloys in the local-density formalism.
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