First-principles study of crystalline silica

Publication Type Journal Article
School or College College of Engineering
Department Materials Science & Engineering
Creator Liu, Feng
Other Author Garofalini, Stephen H.; King-Smith, Dominic; Vanderbilt, David
Title First-principles study of crystalline silica
Date 1994-05
Description We have investigated the structural properties of five different crystalline forms of Si02 using a first-principles approach. An ultrasoft Vanderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the equation of state, and pressure-dependent structural parameters of all five polymorphs have been calculated and found to be in very good agreement with available experimental results.
Type Text
Publisher American Physical Society
Journal Title Physical Review B
Volume 49
Issue 18
First Page 12528
Last Page 12534
DOI 10.1103/PhysRevB.49.12528
citatation_issn 0163-1829
Subject First-principles; Crystalline silica; Ultrasoft Vanderbilt pseudopotential
Subject LCSH Silica; Silica -- Structure
Language eng
Bibliographic Citation Liu, F., Garofalini, S. H., King-Smith, D., & Vanderbilt, D. (1994). First-principles study of crystalline silica. Physical Review B, 49, 12528-34.
Rights Management (c) American Physical Society
Format Medium application/pdf
Format Extent 663,764 bytes
Identifier ir-main,12222
ARK ark:/87278/s6sf3d98
Setname ir_uspace
Date Created 2012-06-13
Date Modified 2012-06-13
ID 702805
Reference URL
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