Independent and correlated composition behavior of material properties: Application to energy band gaps for the and alloys

Kyurhee Shim, Herschel Rabitz

Research output: Contribution to journalArticle

42 Scopus citations

Abstract

A correlated function expansion (CFE) is introduced (a) to identify the role of independent and correlated composition variations upon a desired material property, and (b) to provide an efficient means to compute the property throughout the composition space. As an example the contributions of independent and correlated composition behavior upon the principal energy band gaps for the alloys (Formula presented) and (Formula presented) are calculated and analyzed by applying the CFE to the universal tight-binding (UTB) Hamiltonian model of the alloys. The convergence properties of the CFE over the entire composition variable space (α,β,γ) are examined upon including independent, pair-, and triple-correlated terms. By retaining only independent component contributions in the CFE it was possible to represent the UTB results to better than 90% accuracy for both the alloys (Formula presented) and (Formula presented) Pair composition correlations contributed approximately 5-10 % to the band gaps in both alloys and for (Formula presented) the triple correlations were at the level of (Formula presented) The CFE is a generic tool capable of simplifying efforts at finding desired alloy compositions for material properties.

Original languageEnglish (US)
Pages (from-to)1940-1946
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume58
Issue number4
DOIs
StatePublished - Jan 1 1998

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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