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Structural assignments of NMR chemical shifts in GexSe1x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals

Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo Pasquarello
Phys. Rev. B 82, 020202(R) – Published 30 July 2010

Abstract

Structural assignments are determined for S77e and G73e chemical shifts through density-functional NMR calculations for GeSe2, Ge4Se9, and GeSe crystals. In particular, a very good agreement between calculated and measured S77e isotropic chemical shifts and anisotropies is found for the GeSe2 crystal, for which experimental data are available. These assignments provide a consistent interpretation of experimental S77e spectra of GexSe1x glasses, indicating that the contribution from Ge-Se-Se linkages overlaps with that from Ge-Se-Ge linkages in corner-sharing tetrahedral arrangements, thereby dismissing the occurrence of a bimodal phase.

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  • Received 3 June 2010

DOI:https://doi.org/10.1103/PhysRevB.82.020202

©2010 American Physical Society

Authors & Affiliations

Mikhail Kibalchenko1, Jonathan R. Yates2, Carlo Massobrio3, and Alfredo Pasquarello4,5

  • 1TCM Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom
  • 2Department of Materials, University of Oxford, Oxford OX1 3PH, United Kingdom
  • 3Institut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, BP 43, F-67034 Strasbourg Cedex 2, France
  • 4Institute of Theoretical Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • 5Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), CH-1015 Lausanne, Switzerland

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Issue

Vol. 82, Iss. 2 — 1 July 2010

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