Special quasirandom structures.
作者： Alex Zunger , S.-H. Wei , L. G. Ferreira , James E. Bernard
DOI: 10.1103/PHYSREVLETT.65.353
关键词: Semiconductor alloys 、 Random structure 、 Physics 、 Radial distribution function 、 Formalism (philosophy of mathematics) 、 Crystal structure 、 Standard technique 、 Periodic cell 、 Condensed matter physics 、 Randomness 、 Combinatorics
摘要: Structural models used in calculations of properties substitutionally random ${\mathit{A}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$${\mathit{B}}_{\mathit{x}}$ alloys are usually constructed by randomly occupying each the N sites a periodic cell A or B. We show that it is possible to design ``special quasirandom structures'' (SQS's) mimic for small (even N=8) first few, physically most relevant radial correlation functions perfectly structure far better than standard technique does. demonstrate usefulness these SQS's calculating optical and thermodynamic number semiconductor local-density formalism.
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