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First-Principle Study on the Structural, Elastic Properties and Absorption Spectra on ZnO under High Pressure
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Qing-Bo WANG1, 2, Guang ZHENG1, 2, Kai-Hua HE1, 2, Qi-Li CHEN1, 2, Li YU1, 2, Guang-Zhi LONG1, 2, Zhong-Liang ZENG1, 2
Chinese Journal of High Pressure Physics | 2011, 25(1) : 61 - 67
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Chinese Journal of High Pressure Physics | 2011, 25(1): 61-67
First-Principle Study on the Structural, Elastic Properties and Absorption Spectra on ZnO under High Pressure
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Qing-Bo WANG1, 2, Guang ZHENG1, 2, Kai-Hua HE1, 2, Qi-Li CHEN1, 2, Li YU1, 2, Guang-Zhi LONG1, 2, Zhong-Liang ZENG1, 2
Affiliations
  • 1.School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China
  • 2.Institute of Material Modeling and Computational Physics, China University of Geosciences (Wuhan), Wuhan 430074, China
Published: 2011-02-15
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The structural, elastic properties and absorption spectra of ZnO in wurtzite (B4), NaCl (B1) and CsCl(B2) structures are studied by plane wave pseudo-potential (PWP) method. The method is based on the density functional theory (DFT) within the local-density approximation (LDA) and generalized gradient approximation (GGA) approaches. The calculation gives out the respective structural phase transition pressures for two transitions (B4→B1, B1→B2). We investigate the behavior of the elastic constants C as function of pressure and show the relation between the behavior and the phase transition. The blue shifts of absorption spectrum of ZnO under high pressure are found. Comparing the results between experiment and computation, we can find that the calculation by LDA is in better agreement with the experiment.

ZnO  /  density functional theory  /  elastic properties  /  absorption spectrum
王清波, 郑广, 何开华, 陈琦丽, 喻力, 龙光芝, 曾中良. 高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究. 高压物理学报, 2011 , 25 (1) : 61 -67 .
Qing-Bo WANG, Guang ZHENG, Kai-Hua HE, Qi-Li CHEN, Li YU, Guang-Zhi LONG, Zhong-Liang ZENG. First-Principle Study on the Structural, Elastic Properties and Absorption Spectra on ZnO under High Pressure[J]. Chinese Journal of High Pressure Physics, 2011 , 25 (1) : 61 -67 .
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Year 2011 volume 25 Issue 1
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Article Info
  • Receive Date：2009-10-22
  • Online Date：2026-11-02
  • Published：2011-02-15
Article Data
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History
  • Received：2009-10-22
  • Revised：2010-04-11
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Affiliations
    1.School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China
    2.Institute of Material Modeling and Computational Physics, China University of Geosciences (Wuhan), Wuhan 430074, 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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