Special quasirandom structures
Abstract
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.
- Publication:
-
Physical Review Letters
- Pub Date:
- July 1990
- DOI:
- 10.1103/PhysRevLett.65.353
- Bibcode:
- 1990PhRvL..65..353Z
- Keywords:
-
- 61.55.Hg;
- 71.10.+x;
- 71.25.Tn