| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Investigations of the Phase Transition and Optical Properties of Solid Oxygen |
| LIU Yan-Hui1, DUAN De-Fang2, WANG Lian-Cheng2, ZHU Chun-Ye1, CUI Tian2** |
1Department of Physics, College of Science, Yanbian University, Yanji 133002
2State Key Lab of Superhard Materials, Jilin University, Changchun 130012
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| Cite this article: |
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LIU Yan-Hui, DUAN De-Fang, WANG Lian-Cheng et al 2010 Chin. Phys. Lett. 27 127102 |
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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.
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| Keywords:
71.15.Mb
61.50.Ks
63.20.dk
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Received: 21 May 2010
Published: 23 November 2010
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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63.20.dk
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(First-principles theory)
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