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Structural Stabilities and Optical Properties ofBaX (X=S, Se and Te) under High Pressure
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Ai-Min HAO1, Xiao-Cui YANG2, Yu-Wei ZHAO1, Xin LIU1, Ai-Jun SONG1, Wei-Guo ZHANG1, Wei XIN1
Chinese Journal of High Pressure Physics | 2010, 24(2) : 113 - 119
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Chinese Journal of High Pressure Physics | 2010, 24(2): 113-119
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Structural Stabilities and Optical Properties ofBaX (X=S, Se and Te) under High Pressure
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Ai-Min HAO1, Xiao-Cui YANG2, Yu-Wei ZHAO1, Xin LIU1, Ai-Jun SONG1, Wei-Guo ZHANG1, Wei XIN1
Affiliations
  • 1.College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China
  • 2.Department of Physics, Baicheng Normal University, Baicheng 137000, China

    • HAO Ai-Min (1964—), male, Ph. D., professor, major in high-pressure physics. E-mail:

About Author:

HAO Ai-Min (1964—), male, Ph. D., professor, major in high-pressure physics. E-mail:

Published: 2010-04-15
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An investigation on the structural stabilities and optical properties of BaX (X=S, Se and Te) under high pressure was conducted using first-principles calculations based on density functional theory. The results show that the sequence of the pressure-induced phase transition of these compounds is from the NaCl-type (B1) to the CsCl-type (B2) structure. The structural transition pressure and the metallization pressure are 8.57 and 45.4 GPa for BaS, 7.44 and 36.5 GPa for BaSe, 5.67 and 16.7 GPa for BaTe, respectively. The calculation of the optical properties showed that almost all peaks of the imaginary part of dielectric constant (ε2) in the B1 and B2 structures shift towards high-energy region with increasing pressure (blue shift), and the static dielectric constant increases as the pressure increases.

first-principles  /  structural transition  /  optical property  /  high pressure  /  dielectric constant
郝爱民, 杨晓翠, 赵玉伟, 刘鑫, 宋爱君, 张卫国, 辛伟. 高压下钡的硫化物的结构相变和光学性质研究. 高压物理学报, 2010 , 24 (2) : 113 -119 .
Ai-Min HAO, Xiao-Cui YANG, Yu-Wei ZHAO, Xin LIU, Ai-Jun SONG, Wei-Guo ZHANG, Wei XIN. Structural Stabilities and Optical Properties ofBaX (X=S, Se and Te) under High Pressure[J]. Chinese Journal of High Pressure Physics, 2010 , 24 (2) : 113 -119 .
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Funding
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  • China Postdoctoral Science Foundation(20090450924)
  • Doctoral Foundation of Hebei Normal University of Science and Technology(2008YB001)
References
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Year 2010 volume 24 Issue 2
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Article Info
  • Receive Date：2009-04-10
  • Online Date：2026-10-30
  • Published：2010-04-15
Article Data
Affiliations
History
  • Received：2009-04-10
  • Revised：2009-08-17
Funding
China Postdoctoral Science Foundation(20090450924)
Doctoral Foundation of Hebei Normal University of Science and Technology(2008YB001)
Affiliations
    1.College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China
    2.Department of Physics, Baicheng Normal University, Baicheng 137000, China
References
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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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