Pickard, CJ;
Needs, RJ;
(2006)
High-pressure phases of silane.
PHYS REV LETT
, 97
(4)
, Article 045504. 10.1103/PhysRevLett.97.045504.
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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.
| Type: | Article |
|---|---|
| Title: | High-pressure phases of silane |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.97.045504 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.97.045504 |
| Additional information: | © 2006 The American Physical Society |
| Keywords: | HYDROGEN, SILICON |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/170168 |
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