Special quasirandom structures

1990/07/16 by Alex Zunger, Su‐Huai Wei, L. G. Ferreira +1 · 21 citations
Physics and Astronomy · Materials Science · #Surface and Thin Film Phenomena #Quasicrystal Structures and Properties #Advanced Chemical Physics Studies

paper · doi:10.1103/physrevlett.65.353

openalex publication_date 1990/07/16 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/04

Abstract

Structural models used in calculations of properties of substitutionally random A_1\mathrm\ensuremath-xB_x 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.

Citations

• Momentum-space formalism for the total energy of solids

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• Alex Zunger [wikipedia]