| Pressure Induced Metallization in the ε Phase of Solid Oxygen by ab initio Pseudopotential Plane-Wave Calculations |
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| 引用本文： | 刘艳辉,刘志明,马琰铭,何志,田夫波,崔田,刘冰冰,邹广田.Pressure Induced Metallization in the ε Phase of Solid Oxygen by ab initio Pseudopotential Plane-Wave Calculations[J].中国物理快报,2007,24(11):3203-3205. |
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| 作者姓名： | 刘艳辉 刘志明 马琰铭 何志 田夫波 崔田 刘冰冰 邹广田 |
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| 作者单位： | [1]State Key Lab of Superhard Materials, Jilin University, Changchun 130012 [2]Department of Physics, College of Science, Yanbian University, Yanji 133002 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant Nos 10574053 and 10674053, 2004 NCET and 2003 EYTP of MOE of China, the National Basic Research Programme of China under No 2005CB724400, and the Cultivation Fund of the Key Scientific and Technical Innovation Project under Grant No 2004-295. |
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| 摘 要： | We perform an ab initio study on the electronic structure and charge density of the c-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 e-oxygen are not significant even at megabar pressure. Pressure-induced metallization occurs due to the band overlapping near the Fermi level at about 50 GPa. A new network along the b-axis is formed and the 08 characteristic in the e phase disappears above 50 GPa even though the symmetry remains unchanged.
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| 关 键 词： | 压强 金属化 相位 固体 |
| 收稿时间： | 2007-07-20 |
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