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First-Principles Study of Structural Stabilities, Electronicand Optical Properties of CaF2 under High Pressure
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Xiao-Cui YANG1, Yu-Wei ZHAO2, Zhong-Ming GAO2, Xin LIU2, Li-Xin ZHANG2, Xiao-Ming WANG2, Ai-Min HAO2, 3
Chinese Journal of High Pressure Physics | 2010, 24(3) : 225 - 230
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Chinese Journal of High Pressure Physics | 2010, 24(3): 225-230
First-Principles Study of Structural Stabilities, Electronicand Optical Properties of CaF2 under High Pressure
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Xiao-Cui YANG1, Yu-Wei ZHAO2, Zhong-Ming GAO2, Xin LIU2, Li-Xin ZHANG2, Xiao-Ming WANG2, Ai-Min HAO2, 3
Affiliations
  • 1.Department of Physics, Baicheng Normal College, Baicheng 137000, China
  • 2.College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China
  • 3.State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
Published: 2010-06-15
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An investigation on the structural stabilities and electronic properties of CaF2 under high pressure was conducted using first-principle calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of CaF2 is the fluorite structure (Fm3m) to the PbCl2-type structure (Pnma), and to the Ni2In-type phase (P63/mmc). The energy gap increases with pressure in the Fm3m and Pnma phases, then begins to decrease in the P63/mmc phase. The band gap overlap metallization does not occur up to 210 GPa. It is predicted that the metallization pressure of CaF2 should be over 300 GPa. The pressure effect on the optical properties is discussed.

first-principles calculations  /  phase transition  /  high pressure  /  optical property
杨晓翠, 赵玉伟, 高忠明, 刘鑫, 张立新, 王晓明, 郝爱民. 高压下CaF2结构相变和光学性质的第一性原理计算. 高压物理学报, 2010 , 24 (3) : 225 -230 .
Xiao-Cui YANG, Yu-Wei ZHAO, Zhong-Ming GAO, Xin LIU, Li-Xin ZHANG, Xiao-Ming WANG, Ai-Min HAO. First-Principles Study of Structural Stabilities, Electronicand Optical Properties of CaF2 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2010 , 24 (3) : 225 -230 .
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Year 2010 volume 24 Issue 3
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Article Info
  • Receive Date：2009-05-07
  • Online Date：2026-10-30
  • Published：2010-06-15
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History
  • Received：2009-05-07
  • Revised：2009-09-28
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Affiliations
    1.Department of Physics, Baicheng Normal College, Baicheng 137000, China
    2.College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China
    3.State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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