1ST-PRINCIPLES STUDY OF CRYSTALLINE SILICA

Authors
LIU F GAROFALINI SH KINGSMITH D VANDERBILT D
Citation
F. Liu et al., 1ST-PRINCIPLES STUDY OF CRYSTALLINE SILICA, Physical review. B, Condensed matter, 49(18), 1994, pp. 12528-12534
Citations number
46
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
49
Issue
18
Year of publication
1994
Pages
12528 - 12534
Database
ISI
SICI code
0163-1829(1994)49:18<12528:1SOCS>2.0.ZU;2-A
Abstract
We have investigated the structural properties of five different cryst alline forms Of SiO2 using a first-principles approach. An ultrasoft V anderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the eq uation of state, and pressure-dependent structural parameters of all f ive polymorphs have been calculated and found to be in very good agree ment with available experimental results.