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.
ZHOU Jin-Ling;CUI Tian; MA Yan-Ming;LIU Zhi-Ming;LIU Bing-Bing;ZOU Guang-Tian. Effects of High Pressure on BC3[J]. 中国物理快报, 2006, 23(9): 2538-2541.
ZHOU Jin-Ling, CUI Tian, MA Yan-Ming, LIU Zhi-Ming, LIU Bing-Bing, ZOU Guang-Tian. Effects of High Pressure on BC3. Chin. Phys. Lett., 2006, 23(9): 2538-2541.
2006, Vol. 23 
