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Physical Review Letters
Article . 1990 . Peer-reviewed
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Special quasirandom structures

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

Special quasirandom structures

Abstract

Structural models used in calculations of properties of substitutionally random ${\mathit{A}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$${\mathit{B}}_{\mathit{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.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
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