| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide |
| Rong Yang(杨荣)1,2, Bin Tang(唐斌)3, Tao Gao(高涛)1, Bing-Yun Ao(敖冰云)4 |
1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 College of Materials Science and Engineering, Chongqing Jiaotong University, Chongqing 400074, China;
3 Institute of Finance & Trade, Chongqing City Management College, Chongqing 401331, China;
4 Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 718-35, Mianyang 621907, China |
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Abstract Hybrid density functional theory is employed to systematically investigate the structural, magnetic, vibrational, thermodynamic properties of plutonium monocarbide (PuC and PuC0.75). For comparison, the results obtained by DFT, DFT+U are also given. For PuC and PuC0.75, Fock-0.25 hybrid functional gives the best lattice constants and predicts the correct ground states of antiferromagnetic (AFM) structure. The calculated phonon spectra suggest that PuC and PuC0.75 are dynamically stable. Values of the Helmholtz free energy ΔF, internal energy ΔE, entropy S, and constant-volume specific heat Cv of PuC and PuC0.75 are given. The results are in good agreement with available experimental or theoretical data. As for the chemical bonding nature, the difference charge densities, the partial densities of states and the Bader charge analysis suggest that the Pu-C bonds of PuC and PuC0.75 have a mixture of covalent character and ionic character. The effect of carbon vacancy on the chemical bonding is also discussed in detail. We expect that our study can provide some useful reference for further experimental research on the phonon density of states, thermodynamic properties of the plutonium monocarbide.
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Received: 01 February 2016
Revised: 04 March 2016
Accepted manuscript online:
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PACS:
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71.27.+a
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(Strongly correlated electron systems; heavy fermions)
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63.20.D-
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(Phonon states and bands, normal modes, and phonon dispersion)
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74.25.Bt
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(Thermodynamic properties)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160 and 21401173). |
Corresponding Authors:
Tao Gao, Bing-Yun Ao
E-mail: gaotao@scu.edu.cn;aobingyun@caep.cn
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Cite this article:
Rong Yang(杨荣), Bin Tang(唐斌), Tao Gao(高涛), Bing-Yun Ao(敖冰云) Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide 2016 Chin. Phys. B 25 067106
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