https://doi.org/10.1140/epjb/e2017-70749-8
Regular Article
Density functional study of Pu2C3
1 College of Materials Science and Engineering, Chongqing Jiaotong University, Chongqing 400074, P.R. China
2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P.R. China
3 Institute of Finance & Trade, Chongqing City Management College, Chongqing 401331, P.R. China
4 Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718 -35, Mianyang 621907, P.R. China
a
e-mail: gaotao@scu.edu.cn
b
e-mail: aobingyun@caep.cn
Received: 27 December 2016
Received in final form: 28 April 2017
Published online: 2 August 2017
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.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2017
