Abstract
We have investigated the structural properties of five different crystalline forms of SiO2 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.
| Original language | English |
|---|---|
| Pages (from-to) | 12528-12534 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 49 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - 1994 |
ASJC Scopus subject areas
- Condensed Matter Physics
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Liu, F., Garofalini, S., King-Smith, D., & Vanderbilt, D. (1994). First-principles study of crystalline silica. Physical Review B, 49(18), 12528-12534. https://doi.org/10.1103/PhysRevB.49.12528