Sat, 26 Jul 2008 00:34:19 BST CiteULike: norris Garofalini http://www.citeulike.org/user/norris/author/Garofalini CiteULike.org en-gb Copyright © 2004-2008 citeulike.org http://www.citeulike.org/user/norris/article/805289 <i>Physical Review Letters, Vol. 70, No. 18. (3 May 1993), 2750.</i><br /><br />The structure of β-cristobalite has been studied though a first-principles total-energy minimization in the local-density approximation using a CarâParrinello-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. First-principles studies on structural properties of beta -cristobalite Feng Liu Stephen Garofalini RD King-Smith David Vanderbilt doi:10.1103/PhysRevLett.70.2750 Physical Review Letters, Vol. 70, No. 18. (3 May 1993), 2750. 2006-08-18T13:27:33-00:00 1993 Physical Review Letters 70 18 2750 American Physical Society cristobalite