First-principles study of crystalline silica

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

doi:10.1103/PhysRevB.49.12528

First-principles study of crystalline silica

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

Rutgers University

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	12528-12534
Number of pages	7
Journal	Physical Review B
Volume	49
Issue number	18
DOIs	https://doi.org/10.1103/PhysRevB.49.12528
Publication status	Published - 1994

ASJC Scopus subject areas

Condensed Matter Physics

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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.",

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