First-principles studies on structural properties of β-cristobalite

Feng Liu; Stephen H. Garofalini; R. D. King-Smith; David Vanderbilt

doi:10.1103/PhysRevLett.70.2750

First-principles studies on structural properties of β-cristobalite

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

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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 language	English (US)
Pages (from-to)	2750-2753
Number of pages	4
Journal	Physical review letters
Volume	70
Issue number	18
DOIs	https://doi.org/10.1103/PhysRevLett.70.2750
State	Published - 1993

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1103/PhysRevLett.70.2750

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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.",

author = "Feng Liu and Garofalini, {Stephen H.} and King-Smith, {R. D.} and David Vanderbilt",

year = "1993",

doi = "10.1103/PhysRevLett.70.2750",

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journal = "Physical review letters",

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AU - Liu, Feng

AU - Garofalini, Stephen H.

AU - King-Smith, R. D.

AU - Vanderbilt, David

PY - 1993

Y1 - 1993

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AB - 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.

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JF - Physical review letters

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ER -

First-principles studies on structural properties of β-cristobalite

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