| Effects of High Pressure on BC3 |
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| 作者姓名： | 周金玲 崔田 马琰铭 刘志明 刘冰冰 邹广田 |
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| 作者单位： | National Laboratory of Superhard Materials, Jilin University, Changchun 130012 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10574053, the Ministry of Education of China under Grant Nos 2004 NCET and 2003 EYTP, and the National Key Basic Research Programme of China under Grant No 2005CB724400. |
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| 摘 要： |
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| 关 键 词： | BC3 高压 密度逼近 密度泛函理论框架 周边压力 |
| 收稿时间： | 2006-04-03 |
| 修稿时间： | 2006-04-03 |
Effects of High Pressure on BC3 |
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| ZHOU Jin-Ling, CUI Tian, MA Yan-Ming, LIU Zhi-Ming, LIU Bing-Bing, ZOU Guang-Tian.Effects of High Pressure on BC3[J].Chinese Physics Letters,2006,23(9):2538-2541. |
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| Authors: | ZHOU Jin-Ling CUI Tian MA Yan-Ming LIU Zhi-Ming LIU Bing-Bing ZOU Guang-Tian |
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| Affiliation: | National Laboratory of Superhard Materials, Jilin University, Changchun 130012 |
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| Abstract: | High-pressure phases of BC3 are studied within the local density approximation under the density functional theory framework. When the pressure reaches 20 GPa, the layered BC3 that is a semiconductor at ambient pressure, becomes metallic. As the pressure increases, the material changes into a network structure at about 35 GPa. To understand the mechanism of phase transitions, band structure and density of states are discussed. With the increase of pressure, the width of bands broadens and the dispersion of bands enlarges. Additionally, the density of states of the network bears great resemblance to that of diamond. Formation of the sp3 bonding in the network is the main reason for the structural transformation at 35 GPa. |
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