1233887
doi
10.1103/physrevlett.65.353
oai:zenodo.org:1233887
Wei, S.-H.
Ferreira, L. G.
Bernard, James E.
Je, Bernard
"Special Quasirandom Structures,"
Zunger, Alex
info:eu-repo/semantics/openAccess
Creative Commons Zero v1.0 Universal
https://creativecommons.org/publicdomain/zero/1.0/legalcode
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.
Zenodo
1990-08-01
info:eu-repo/semantics/article
1233886
1579537621.152753
200754
md5:1307903dfb66d8ca2a9fae3878010ea0
https://zenodo.org/records/1233887/files/article.pdf
public