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

doi:10.1088/1674-1056/21/8/087801

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.

Keywords: uranium electronic structure elastic constants optical properties

Received: 15 December 2011
Revised: 06 January 2012
Accepted manuscript online:

PACS:	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	71.20.Gj	(Other metals and alloys)
	71.27.+a	(Strongly correlated electron systems; heavy fermions)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 91026016).

Corresponding Authors: Chen Qiu-Yun
E-mail: sheqiuyun@126.com

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Chen Qiu-Yun (陈秋云), Tan Shi-Yong (谭世勇), Lai Xin-Chun (赖新春), Chen Jun (陈军) First-principles study of the elastic constants and optical properties of uranium metal 2012 Chin. Phys. B 21 087801

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

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