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Improving the structural description of high-temperature liquid GeSe2 from ab initio molecular dynamics simulations

M. MICOULAUT1,* , C. MASSOBRIO2

Affiliation

  1. Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, Boite 121, 4, Place Jussieu, 75252 Paris Cedex 05, France
  2. Institut de Physique et Chimie des Matériaux de Strasbourg, 23 rue du Loess, 67037 Strasbourg, France

Abstract

First-principles molecular dynamics simulations are performed on high temperature liquid GeSe2 with two different gardientcorrected density functionals: the Perdue-Wang (PW) and the Becke, Lee, Yang and Parr (BLYP) functional. Structural and dynamical properties are analyzed and show a high influence depending on which is used. The BLYP functional not only increases the tetrahedral character of the system with a larger fraction of homopolor Ge-Ge bonding types, but also greatly affects the structure factor S(k) and the self-diffusion constants of the liquid. On the overall, this new functional brings the structural description closer to experimental findings determined from neutron diffraction..

Keywords

Liquid GeSe2, ab initio molecular dynamics.

Submitted at: July 5, 2009
Accepted at: Dec. 10, 2009

Citation

M. MICOULAUT, C. MASSOBRIO, Improving the structural description of high-temperature liquid GeSe2 from ab initio molecular dynamics simulations, Journal of Optoelectronics and Advanced Materials Vol. 11, Iss. 12, pp. 1907-1914 (2009)