First-principles studies on structural properties of β-cristobalite

Feng Liu, Steve Garofalini, R. D. King-Smith, David Vanderbilt

Research output: Contribution to journalArticle

68 Citations (Scopus)

Abstract

The structure of β-cristobalite has been studied though a first-principles total-energy minimization in the local-density approximation using a Car-Parrinello-type algorithm combined with the Vanderbilt ultrasoft pseudopotential scheme. It was found that the hypothetical ordered structure proposed by Wright and Leadbetter is favored and the resulting structural parameters agree very well with experiment. Also, correlated relaxation of Si and O atoms toward α-cristobalite positions in the vicinity of domain boundaries is indicated.

Original languageEnglish
Pages (from-to)2750-2753
Number of pages4
JournalPhysical Review Letters
Volume70
Issue number18
DOIs
Publication statusPublished - 1993

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pseudopotentials
optimization
approximation
atoms
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

First-principles studies on structural properties of β-cristobalite. / Liu, Feng; Garofalini, Steve; King-Smith, R. D.; Vanderbilt, David.

In: Physical Review Letters, Vol. 70, No. 18, 1993, p. 2750-2753.

Research output: Contribution to journalArticle

Liu, Feng ; Garofalini, Steve ; King-Smith, R. D. ; Vanderbilt, David. / First-principles studies on structural properties of β-cristobalite. In: Physical Review Letters. 1993 ; Vol. 70, No. 18. pp. 2750-2753.
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