| 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 http://dx.doi.org/10.1103/PhysRevB.49.12528 |
| Format Medium |
application/pdf |
| Format Extent |
663,764 bytes |
| Identifier |
ir-main,12222 |
| ARK |
ark:/87278/s6sf3d98 |
| Setname |
ir_uspace |
| ID |
702805 |
| Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6sf3d98 |
