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Study of Optical Properties and Electronic Structure of V in ZnS by First Principles
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Kai-Hua HE1, 2, Fei YU2, 3, Guang-Fu JI2, Qi-Li YAN3, Shu-Kui ZHENG4
Chinese Journal of High Pressure Physics | 2006, 20(1) : 56 - 60
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Chinese Journal of High Pressure Physics | 2006, 20(1): 56-60
Study of Optical Properties and Electronic Structure of V in ZnS by First Principles
Full
Kai-Hua HE1, 2, Fei YU2, 3, Guang-Fu JI2, Qi-Li YAN3, Shu-Kui ZHENG4
Affiliations
  • 1.College of Mathematics and Physics, China University of Geosciences, Wuhan 430074, China
  • 2.Institute of Fluid Physics CAEP, Mianyang 621900, China
  • 3.Institute of Solid States, Sichuan Normal University, Chengdu 610066, China
  • 4.Department of Architecture, Xihua University, Chengdu 610039, China
Published: 2006-03-05
Outline
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The optical properties and electrical structure of V in ZnS supercell have been computed by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA). The calculated optical property is in consist with the values calculated by the theory of crystal field and with the experiment results. By importing impurity, the energy level has a shift about -2.5 eV. The Mulliken charge of V is 0.28, which is smaller than every kind of Zn, and the covalency of bond S—V is strongest than other bonds, and the length is the shortest.

supercell  /  impurity  /  optical property
何开华, 余飞, 姬广富, 颜其礼, 郑澍奎. 第一性原理研究ZnS掺V的光学性质和电子结构. 高压物理学报, 2006 , 20 (1) : 56 -60 .
Kai-Hua HE, Fei YU, Guang-Fu JI, Qi-Li YAN, Shu-Kui ZHENG. Study of Optical Properties and Electronic Structure of V in ZnS by First Principles[J]. Chinese Journal of High Pressure Physics, 2006 , 20 (1) : 56 -60 .
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Year 2006 volume 20 Issue 1
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Article Info
  • Receive Date：2004-11-09
  • Online Date：2026-11-01
  • Published：2006-03-05
Article Data
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History
  • Received：2004-11-09
  • Revised：2005-03-18
Funding
Affiliations
    1.College of Mathematics and Physics, China University of Geosciences, Wuhan 430074, China
    2.Institute of Fluid Physics CAEP, Mianyang 621900, China
    3.Institute of Solid States, Sichuan Normal University, Chengdu 610066, China
    4.Department of Architecture, Xihua University, Chengdu 610039, 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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