First-principles study of crystalline silica

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

Research output: Contribution to journalArticle

85 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

Fingerprint

Polymorphism
Equations of state
Silicon Dioxide
pseudopotentials
Structural properties
plane waves
equations of state
cut-off
Silica
Oxygen
silicon dioxide
Crystalline materials
oxygen

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles study of crystalline silica. / Liu, Feng; Garofalini, Steve; King-Smith, Dominic; Vanderbilt, David.

In: Physical Review B, Vol. 49, No. 18, 1994, p. 12528-12534.

Research output: Contribution to journalArticle

Liu, F, Garofalini, S, King-Smith, D & Vanderbilt, D 1994, 'First-principles study of crystalline silica', Physical Review B, vol. 49, no. 18, pp. 12528-12534. https://doi.org/10.1103/PhysRevB.49.12528
Liu, Feng ; Garofalini, Steve ; King-Smith, Dominic ; Vanderbilt, David. / First-principles study of crystalline silica. In: Physical Review B. 1994 ; Vol. 49, No. 18. pp. 12528-12534.
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