中国物理B ›› 2012, Vol. 21 ›› Issue (8): 87801-087801.doi: 10.1088/1674-1056/21/8/087801

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles study of the elastic constants and optical properties of uranium metal

陈秋云, 谭世勇, 赖新春, 陈军   

  1. Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621907, China
  • 收稿日期:2011-12-15 修回日期:2012-01-06 出版日期:2012-07-01 发布日期:2012-07-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 91026016).

First-principles study of the elastic constants and optical properties of uranium metal

Chen Qiu-Yun (陈秋云), Tan Shi-Yong (谭世勇), Lai Xin-Chun (赖新春), Chen Jun (陈军)   

  1. Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621907, China
  • Received:2011-12-15 Revised:2012-01-06 Online:2012-07-01 Published:2012-07-01
  • Contact: Chen Qiu-Yun E-mail:sheqiuyun@126.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 91026016).

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摘要： We perform first-principles calculations of the lattice constants, elastic constants, and optical properties for alpha- and gamma-uranium based on the ultra-soft pseudopotential method. Lattice constants and equilibrium atomic volume are consistent pretty well with the experimental results. Some difference exists between our calculated elastic constants and the experimental data. Based on the satisfactory ground state electronic structure calculations, the optical conductivity, dielectric function, refractive index, and extinction coefficients are also obtained. These calculated optical properties are compared with our results and other published experimental data.

关键词: uranium, electronic structure, elastic constants, optical properties

Abstract: We perform first-principles calculations of the lattice constants, elastic constants, and optical properties for alpha- and gamma-uranium based on the ultra-soft pseudopotential method. Lattice constants and equilibrium atomic volume are consistent pretty well with the experimental results. Some difference exists between our calculated elastic constants and the experimental data. Based on the satisfactory ground state electronic structure calculations, the optical conductivity, dielectric function, refractive index, and extinction coefficients are also obtained. These calculated optical properties are compared with our results and other published experimental data.

Key words: uranium, electronic structure, elastic constants, optical properties

中图分类号:  (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

  • 78.20.Ci
71.20.Gj (Other metals and alloys) 71.27.+a (Strongly correlated electron systems; heavy fermions)