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 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
First-principles study of crystalline silica. / Liu, Feng; Garofalini, Steve; King-Smith, Dominic; Vanderbilt, David.
In: Physical Review B, Vol. 49, No. 18, 1994, p. 12528-12534.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles study of crystalline silica
AU - Liu, Feng
AU - Garofalini, Steve
AU - King-Smith, Dominic
AU - Vanderbilt, David
PY - 1994
Y1 - 1994
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0000759256&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.49.12528
DO - 10.1103/PhysRevB.49.12528
M3 - Article
VL - 49
SP - 12528
EP - 12534
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 18
ER -