Phys. Rev. Lett. 70, 2750–2753 (1993)First-principles studies on structural properties of β-cristobaliteReceived 30 November 1992; published in the issue dated 3 May 1993 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. © 1993 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.70.2750
DOI:
10.1103/PhysRevLett.70.2750
PACS:
61.66.Fn, 63.20.-e
See AlsoComment: Ian P. Swainson and Martin T. Dove, Comment on ‘‘First-principles studies on structural properties of β-cristobalite’’, Phys. Rev. Lett. 71, 3610 (1993). Reply: F. Liu, S. H. Garofalini, R. D. King-Smith, and D. Vanderbilt, Liu et al. reply, Phys. Rev. Lett. 71, 3611 (1993). |
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.