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First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements

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Molecular Dynamics Simulations of Disordered Materials

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 215))

Abstract

This contribution is focussed on a set of first-principles molecular dynamics results obtained over the past fifteen years for disordered chalcogenides. In the first part, we sketch and review the historical premises underlying research efforts devoted to the understanding of structural properties in liquid and glassy Ge\(_x\)Se\(_{1-x}\) systems. We stress the importance of selecting well performing exchange-correlation functionals (within density functional theory) to achieve a correct description of short and intermediate range order. In the second part, we provide a specific, comparative example of structural analysis for chalcogenide GeX\(_4\) systems differing by the chemical identity of the X atom. We are able to demonstrate that the correct account of differences between the coordination environments of the two corresponding glasses requires system sizes substantially larger than \(\sim \)100 atoms. Finally, the role played by the pressure in altering the structural properties of glassy GeSe\(_2\) is invoked, in light of recent studies devoted to a density-driven structural transformation occurring in this system.

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Authors and Affiliations

  1. Institut de Physique et Chimie des Matériaux de Strasbourg, University of Strasbourg—CNRS UMR 7504, 23 rue du Loess BP 43, 67034, Strasbourg, France

    Assil Bouzid, Sébastien Le Roux, Guido Ori, Christine Tugène, Mauro Boero & Carlo Massobrio

  2. MultiScale Materials Science for Energy and Environment, CNRS-MIT UMI 3466, 77 Massachusetts Avenue, Cambridge, MA, 02139, USA

    Guido Ori

  3. Institut Charles Gerhardt Montpellier, CNRS UMR 5253, University of Montpellier II, ENSCM, 8 Rue de l’Ecole Normale, 34296, Montpellier, France

    Guido Ori

Authors
  1. Assil Bouzid
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  2. Sébastien Le Roux
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  3. Guido Ori
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  4. Christine Tugène
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  5. Mauro Boero
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  6. Carlo Massobrio
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Correspondence to Assil Bouzid .

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Editors and Affiliations

  1. IPCMS, Strasbourg University, Strasbourg, France

    Carlo Massobrio

  2. Dept. of Materials Science and Engineeri, University of North Texas, Denton, Texas, USA

    Jincheng Du

  3. Dept. of Materials Science, University of Milan Bicocca, Milan, Italy

    Marco Bernasconi

  4. Dept. of Physics, University of Bath, Bath, United Kingdom

    Philip S. Salmon

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Bouzid, A., Roux, S.L., Ori, G., Tugène, C., Boero, M., Massobrio, C. (2015). First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements. In: Massobrio, C., Du, J., Bernasconi, M., Salmon, P. (eds) Molecular Dynamics Simulations of Disordered Materials. Springer Series in Materials Science, vol 215. Springer, Cham. https://doi.org/10.1007/978-3-319-15675-0_12

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