Structural and vibrational properties of amorphous GeO2: A molecular dynamics study

Joaquín Peralta, Gonzalo Gutiérrez, José Rogan

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23 Citations (Scopus)

Abstract

We studied the structural and dynamical properties of amorphous germanium oxide (GeO2) by means of the molecular dynamics technique. The simulations were done in the microcanonical ensemble, with a system at a density of 3.7gcm-3, using a pairwise potential. The resulting neutron static structure factor is compared to experimental results. The network topology of our system is analyzed through partial pair correlations, coordination number and angle distributions. A detailed analysis of the interatomic distances reveals that in the amorphous state there is a short range order dominated by a slightly distorted Ge(O1/2)4 tetrahedron. Beyond that, there is an intermediate range order composed of vertex-sharing tetrahedra. The vibrational properties were characterized by means of the density of states, obtained as a Fourier transform of the velocity autocorrelation function. The vibrational density of states has two bands, a low frequency one related to the inter-tetrahedron vibration and a high frequency band related to the intra-tetrahedron vibration.

Original languageEnglish
Article number145215
JournalJournal of Physics Condensed Matter
Volume20
Issue number14
DOIs
Publication statusPublished - 9 Apr 2008

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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