Structural and electronic properties of liquid and amorphous siO2: An ab initio molecular dynamics study

Johannes Sarnthein, Alfredo Pasquarello, Roberto Car

Research output: Contribution to journalArticle

249 Scopus citations

Abstract

We performed a first-principles molecular dynamics study of liquid SiO2 at a temperature of 3500 K, followed by a rapid quench to 300 K obtaining a perfectly chemically ordered amorphous network. Structural and electronic properties of our amorphous sample are in good agreement with neutron diffraction, x-ray photoemission, and optical experiments. On the basis of the partial structure factors, we investigated the origin of the first sharp diffraction peak. Disorder affects differently the localization properties of valence and conduction band states, as suggested by experimental mobilities of electrons and holes.

Original languageEnglish (US)
Pages (from-to)4682-4685
Number of pages4
JournalPhysical review letters
Volume74
Issue number23
DOIs
StatePublished - Jan 1 1995

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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