First-principles studies on structural properties of β-cristobalite

Update Item Information
Publication Type Journal Article
School or College College of Engineering
Department Materials Science & Engineering
Creator Liu, Feng
Other Author Garofalini, Stephen H.; King-Smith, R. D.; Vanderbilt, David
Title First-principles studies on structural properties of β-cristobalite
Date 1993-05
Description The structure of β-cristobalite has been studied through 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 a-cristobalite positions in the vicinity of domain boundaries is indicated.
Type Text
Publisher American Physical Society
Journal Title Physical Review Letters
Volume 70
Issue 18
First Page 2750
Last Page 2753
DOI 10.1103/PhysRevLett.70.2750
citatation_issn 0031-9007
Subject First-principles; Car-Parrinello-type algorithm
Subject LCSH Cristobalite; Cristobalite -- Structure
Language eng
Bibliographic Citation Liu, F., Garofalini, S. H.; King-Smith, R. D.; Vanderbilt, D. (1993). First-principles studies on structural properties of β-cristobalite. Physical Review Letters, 70(18), 2750-3.
Rights Management (c) American Physical Society http://dx.doi.org/10.1103/PhysRevLett.70.2750
Format Medium application/pdf
Format Extent 382,476 bytes
Identifier ir-main,12225
ARK ark:/87278/s6697mq0
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Reference URL https://collections.lib.utah.edu/ark:/87278/s6697mq0