First-principles study of several hypothetical silica framework structures
- 15 September 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 52 (11) , 8064-8073
- https://doi.org/10.1103/physrevb.52.8064
Abstract
Several hypothetical silica structures have been generated using a simulated-annealing strategy with an ab initio based covalent-bonding potential. First-principles total-energy pseudopotential methods have been used to examine several promising hypothetical structures and to compare their structural parameters, cohesive energies, and bulk moduli with those of low quartz, low cristobalite, silica sodalite, and stishovite. The cohesive energies of these hypothetical structure types are found to be equivalent to those of low quartz, low cristobalite, and silica sodalite, and significantly lower than that of stishovite.Keywords
This publication has 38 references indexed in Scilit:
- First-principles study of crystalline silicaPhysical Review B, 1994
- Computer modelling of solid-state inorganic materialsNature, 1990
- Conformation of ethylene glycol and phase change in silica sodaliteThe Journal of Physical Chemistry, 1988
- Special points of the brillouin zone and their use in the solid state theoryPhysica Status Solidi (b), 1983
- Efficacious Form for Model PseudopotentialsPhysical Review Letters, 1982
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980
- Special points for Brillouin-zone integrationsPhysical Review B, 1976
- The Crystal Structure of CrB4.Acta Chemica Scandinavica, 1968
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Forces in MoleculesPhysical Review B, 1939