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First-Principles Investigations of the Phase Transition and Optical Properties of Solid Oxygen
- Source :
- Chinese Physics Letters. 27:127102
- Publication Year :
- 2010
- Publisher :
- IOP Publishing, 2010.
-
Abstract
- Using density-functional-theory calculations, a monoclinic metallic post-ζ phase (space group C2/c) is predicted at 215 GPa. The calculated phonon dispersion curves suggest that this structure is stable at least up to 310 GPa. Oxygen remains a molecular crystal and there is no dissociation in the related pressure range. Moreover, it is found that the phase transition from ζ to post-ζ phase is attributed to phonon softening. The significant change in the optical properties can be used to identify the phase transition.
- Subjects :
- Quantum phase transition
Phase transition
Materials science
Condensed matter physics
Phonon
Solid oxygen
General Physics and Astronomy
chemistry.chemical_element
Oxygen
Dissociation (chemistry)
Condensed Matter::Materials Science
chemistry
Condensed Matter::Superconductivity
Condensed Matter::Strongly Correlated Electrons
Softening
Monoclinic crystal system
Subjects
Details
- ISSN :
- 17413540 and 0256307X
- Volume :
- 27
- Database :
- OpenAIRE
- Journal :
- Chinese Physics Letters
- Accession number :
- edsair.doi...........b70df395e393ffc78cdfde2a914cfc0f