Density functional study of Pu2C3

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Abstract

The structural, magnetic, electronic, vibrational, thermodynamic and elastic properties of plutonium sesquicarbide (Pu2C3) are investigated based on density functional theory. The use of the Hubbard term to describe the 5f electrons of plutonium is discussed according the lattice parameters and magnetism. The calculated lattice constants, magnetism and density of states agree well with the experimental data or other theoretical calculations. The Pu-C bonds of Pu2C3 have a mixture of covalent character and ionic character, while covalent character is stronger than ionic character. The phonon frequencies and the assignment of infrared-active, Raman-active and silent modes at Γ point are obtained. Furthermore, the enthalpy difference H-H298, entropy S, heat capacity and linear thermal expansion coefficient α of Pu2C3 have been calculated and compared with the available data. Lastly, the calculated elastic properties predict that Pu2C3 is ductile metal. In addition, the effect of spin-orbit coupling on the structural, magnetic, and electronic properties of Pu2C3 has been discussed. We hope that our results can provide a useful reference for further theoretical and experimental research on Pu2C3.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany 2017

Authors and Affiliations

  1. 1.College of Materials Science and Engineering, Chongqing Jiaotong UniversityChongqingP.R. China
  2. 2.Institute of Atomic and Molecular Physics, Sichuan UniversityChengduP.R. China
  3. 3.Institute of Finance & TradeChongqingP.R. China
  4. 4.Science and Technology on Surface Physics and Chemistry LaboratoryMianyangP.R. China

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