First-principles study of crystalline silica

Feng Liu, Steve Garofalini, Dominic King-Smith, David Vanderbilt

Research output: Contribution to journalArticle

86 Citations (Scopus)

Abstract

We have investigated the structural properties of five different crystalline forms of SiO2 using a first-principles approach. An ultrasoft Vanderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the equation of state, and pressure-dependent structural parameters of all five polymorphs have been calculated and found to be in very good agreement with available experimental results.

Original languageEnglish
Pages (from-to)12528-12534
Number of pages7
JournalPhysical Review B
Volume49
Issue number18
DOIs
Publication statusPublished - 1994

ASJC Scopus subject areas

  • Condensed Matter Physics

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