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 |
Setname |
ir_uspace |
ID |
703061 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6697mq0 |