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Title: Compositional dependence of the local structure of Se{sub x}Te{sub 1-x} alloys: Electron energy-loss spectra, real-space multiple-scattering calculations, and first-principles molecular dynamics

In this work we present an investigation on the composition dependence of the local structure in Se{sub x}Te{sub 1-x} crystalline alloys analyzing their experimental energy-loss spectra with the aid of a real-space multiple-scattering modeling approach and first-principles molecular dynamics. The concourse of this latter technique is essential for a proper modeling of the alloy spectra. From our results, it can be inferred that Se{sub x}Te{sub 1-x} alloys exhibit a high degree of substitutional disorder ruling out the existence of fully ordered alternating copolymer chains of Se and Te atoms.
Authors:
 [1] ;  [2] ;  [3] ; ;  [1] ;  [4]
  1. Departamento de Quimica Inorganica I, Facultad CC. Quimicas, UCM, E-28040 Madrid (Spain)
  2. (Spain)
  3. Instituto de Quimica Fisica Rocasolano, CSIC, Serrano 119, E-28006, Madrid (Spain)
  4. Instituto Ciencia de Materiales, CSIC, 28049 Cantoblanco, Madrid (Spain)
Publication Date:
OSTI Identifier:
20788204
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 73; Journal Issue: 21; Other Information: DOI: 10.1103/PhysRevB.73.214203; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; ATOMS; COMPUTERIZED SIMULATION; COPOLYMERS; CRYSTAL STRUCTURE; ELECTRON SPECTRA; ELECTRONS; ENERGY-LOSS SPECTROSCOPY; MOLECULAR DYNAMICS METHOD; MULTIPLE SCATTERING; SELENIUM ALLOYS; SPACE; TELLURIUM ALLOYS