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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

Abstract

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

Citation Formats

Katcho, N. A., Instituto de Quimica Fisica Rocasolano, CSIC, Serrano 119, E-28006, Madrid, Lomba, E., Urones-Garrote, E., Otero-Diaz, L. C., and Landa-Canovas, A. R. 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. United States: N. p., 2006. Web. doi:10.1103/PHYSREVB.73.2.
Katcho, N. A., Instituto de Quimica Fisica Rocasolano, CSIC, Serrano 119, E-28006, Madrid, Lomba, E., Urones-Garrote, E., Otero-Diaz, L. C., & Landa-Canovas, A. R. 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. United States. doi:10.1103/PHYSREVB.73.2.
Katcho, N. A., Instituto de Quimica Fisica Rocasolano, CSIC, Serrano 119, E-28006, Madrid, Lomba, E., Urones-Garrote, E., Otero-Diaz, L. C., and Landa-Canovas, A. R. 2006. "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". United States. doi:10.1103/PHYSREVB.73.2.
@article{osti_20788204,
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},
author = {Katcho, N. A. and Instituto de Quimica Fisica Rocasolano, CSIC, Serrano 119, E-28006, Madrid and Lomba, E. and Urones-Garrote, E. and Otero-Diaz, L. C. and Landa-Canovas, A. R.},
abstractNote = {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.},
doi = {10.1103/PHYSREVB.73.2},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 21,
volume = 73,
place = {United States},
year = 2006,
month = 6
}
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