High-Pressure Phases of Silane
Abstract
High-pressure phases of silane SiH4 are predicted using first-principles electronic structure methods. We search for low-enthalpy structures by relaxing from randomly chosen initial configurations, a strategy which is demonstrated to work well for unit cells containing up to at least ten atoms. We predict that silane will metallize at higher pressures than previously anticipated but might show high-temperature superconductivity at experimentally accessible pressures.
- Publication:
-
Physical Review Letters
- Pub Date:
- July 2006
- DOI:
- arXiv:
- arXiv:cond-mat/0604454
- Bibcode:
- 2006PhRvL..97d5504P
- Keywords:
-
- 61.66.Fn;
- 71.20.-b;
- 74.10.+v;
- Inorganic compounds;
- Electron density of states and band structure of crystalline solids;
- Occurrence potential candidates;
- Condensed Matter - Materials Science
- E-Print:
- 5 pages, 3 figures and 1 table