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Pressure Induced Metallization in the ε Phase of Solid Oxygen by ab initio Pseudopotential Plane-Wave Calculations |
| LIU Yan-Hui1,2;LIU Zhi-Ming1;MA Yan-Ming1;HE Zhi1; TIAN Fu-Bo1;CUI Tian1;LIU Bing-Bing1;ZOU Guang-Tian1 |
| 1State Key Lab of Superhard Materials, Jilin University, Changchun 1300122Department of Physics, College of Science, Yanbian University, Yanji 133002 |
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| Cite this article: |
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LIU Yan-Hui, LIU Zhi-Ming, MA Yan-Ming et al 2007 Chin. Phys. Lett. 24 3203-3205 |
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Abstract We perform an ab initio study on the electronic structure and charge density of the ε-oxygen under high pressure, which is obtained by powder x-ray diffraction experiment recently. Our results show that the hybridization among the σg*, πu and πg* bands in the ε-oxygen are not significant even at megabar pressure. Pressure-induced metallization occurs due to the band overlapping near the Fermi level at about 50GPa. A new network along the b-axis is formed and the O8 characteristic in the ε phase disappears above 50GPa even though the symmetry remains unchanged.
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| Keywords:
61.50.Ah
61.50.Ks
71.15.Mb
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Received: 20 July 2007
Published: 23 October 2007
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| PACS: |
61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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