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Phase stability and elasticity of ScO at high pressure.
- Source :
-
European Physical Journal B: Condensed Matter . Nov2011, Vol. 84 Issue 1, p11-16. 6p. - Publication Year :
- 2011
-
Abstract
- An investigation into the high-pressure behavior of ScO was conducted using first-principle calculations based on density functional theory within the generalized gradient approximation. Nine candidate phases were considered and simulated, C-, B-, A-RES, RhO(II), GdS, US, AlEr, corundum and PPv respectively. Our results demonstrate phase transitions of ScO from C- to B-RES phase at 15 GPa, then to GdS phase at 18 GPa. Elastic constants of ScO present softening from about 270 GPa to 337 GPa, associated with a semiconductor-to-metal crossover. The GdS-type ScO is both mechanically and dynamical stable at least up to 302 GPa supported by the mechanically stable criteria and the phonon spectrum. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14346028
- Volume :
- 84
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- European Physical Journal B: Condensed Matter
- Publication Type :
- Academic Journal
- Accession number :
- 67186943
- Full Text :
- https://doi.org/10.1140/epjb/e2011-20405-6