First-principles studies on structural properties of [beta]-cristobalite

The structure of [beta]-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 prop...

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Bibliographic Details
Published in:	Physical review letters Vol. 70:18
Main Authors:	Liu, F., Garofalini, S.H., King-Smith, R.D., Vanderbilt, D.
Format:	Journal Article
Language:	English
Published:	United States 03-05-1993
Subjects:	CHALCOGENIDES CHEMICAL BONDS COMPUTERIZED SIMULATION CRISTOBALITE CRYSTAL STRUCTURE ENERGY FREE ENERGY GRAIN BOUNDARIES LATTICE PARAMETERS MATERIALS SCIENCE MICROSTRUCTURE MINERALS OXIDE MINERALS OXIDES OXYGEN COMPOUNDS PHYSICAL PROPERTIES SILICATE MINERALS SILICON COMPOUNDS SILICON OXIDES SIMULATION THERMODYNAMIC PROPERTIES 360202 > Ceramics, Cermets, & Refractories > Structure & Phase Studies
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Summary:	The structure of [beta]-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 [alpha]-cristobalite positions in the vicinity of domain boundaries is indicated.
Bibliography:	FG05-88ER45368 None
ISSN:	0031-9007 1079-7114
DOI:	10.1103/PhysRevLett.70.2750