Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances

Carlo Massobrio, Alfredo Pasquarello, Roberto Car

Research output: Contribution to journalArticle

74 Scopus citations

Abstract

A first-principle molecular dynamics study on liquid GeSe2 yields structural properties in good agreement with detailed neutron scattering data. The short range order is accurately described by a variety of bonding configurations, in which regular tetrahedra coexist with an important fraction of homopolar bonds and threefold centers. The first sharp diffraction peak in the total structure factor, which characterizes order over intermediate range distances, is also well reproduced. However, this level of theory does not yield concentration fluctuations over such distances as observed in experiment.

Original languageEnglish (US)
Pages (from-to)2342-2345
Number of pages4
JournalPhysical Review Letters
Volume80
Issue number11
DOIs
StatePublished - Jan 1 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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