Chin. Phys. Lett.  2006, Vol. 23 Issue (9): 2538-2541    DOI:
Original Articles |
Effects of High Pressure on BC3
ZHOU Jin-Ling;CUI Tian; MA Yan-Ming;LIU Zhi-Ming;LIU Bing-Bing;ZOU Guang-Tian
National Laboratory of Superhard Materials, Jilin University, Changchun 130012
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ZHOU Jin-Ling, CUI Tian, MA Yan-Ming et al  2006 Chin. Phys. Lett. 23 2538-2541
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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 20GPa, 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 35GPa. 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 35GPa.
Keywords: 70.20.-b      91.60.Gf      68.18.Jk     
Published: 01 September 2006
PACS:  70.20.-b  
  91.60.Gf (High-pressure behavior)  
  68.18.Jk (Phase transitions in liquid thin films)  
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https://cpl.iphy.ac.cn/       OR      https://cpl.iphy.ac.cn/Y2006/V23/I9/02538
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ZHOU Jin-Ling
CUI Tian
MA Yan-Ming
LIU Zhi-Ming
LIU Bing-Bing
ZOU Guang-Tian
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