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First Principles Study of the Elastic, Electronic and Optical Properties of CdO under Pressure
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Kai-Hua HE1, Guang ZHENG1, Gang CHEN1, Tao LÜ1, Miao WAN1, Dong XIANG1, Guang-Fu JI2
Chinese Journal of High Pressure Physics | 2007, 21(3) : 299 - 304
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Chinese Journal of High Pressure Physics | 2007, 21(3): 299-304
First Principles Study of the Elastic, Electronic and Optical Properties of CdO under Pressure
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Kai-Hua HE1, Guang ZHENG1, Gang CHEN1, Tao LÜ1, Miao WAN1, Dong XIANG1, Guang-Fu JI2
Affiliations
  • 1.College of Maths and Physics, China University of Geosciences, Wuhan 430074, China
  • 2.Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900, China
Published: 2007-09-05
Outline
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The structural, elastic, electronic and optical properties of CdO under high pressure were studied by plane wave pseudo-potential method which based on the density functional theory. The generalized gradient approximation and local density approximation were used to describe the exchange-correlation potential. Comparing the lattice constants and bulk modules between experimental and computational, we can find the calculated results by local density approximation are well agreement with the experimental values. Under high pressure, the conduction bands of two structures have a shift tendency to higher energy, and the valence bands have a shift tendency to lower energy. We analyze the optical properties about the two structures associate with the partial density of states and the shifting of energy levels under high pressure.

CdO  /  density functional theory  /  electronic structure
何开华, 郑广, 陈刚, 吕涛, 万淼, 向东, 姬广富. 高压下氧化镉弹性性质、电子结构和光学性质的第一性原理研究. 高压物理学报, 2007 , 21 (3) : 299 -304 .
Kai-Hua HE, Guang ZHENG, Gang CHEN, Tao LÜ, Miao WAN, Dong XIANG, Guang-Fu JI. First Principles Study of the Elastic, Electronic and Optical Properties of CdO under Pressure[J]. Chinese Journal of High Pressure Physics, 2007 , 21 (3) : 299 -304 .
Year 2007 volume 21 Issue 3
20
4
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Article Info
  • Receive Date:2006-08-08
  • Online Date:2026-11-01
  • Published:2007-09-05
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  • Received:2006-08-08
  • Revised:2007-04-09
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Affiliations
    1.College of Maths and Physics, China University of Geosciences, Wuhan 430074, China
    2.Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900, 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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