Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide

doi:10.1088/1674-1056/25/6/067106

中国物理B ›› 2016, Vol. 25 ›› Issue (6): 67106-067106.doi: 10.1088/1674-1056/25/6/067106

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

Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide

Rong Yang(杨荣), Bin Tang(唐斌), Tao Gao(高涛), Bing-Yun Ao(敖冰云)

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

收稿日期:2016-02-01 修回日期:2016-03-04 出版日期:2016-06-05 发布日期:2016-06-05
通讯作者: Tao Gao, Bing-Yun Ao E-mail:gaotao@scu.edu.cn;aobingyun@caep.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160 and 21401173).

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

Received:2016-02-01 Revised:2016-03-04 Online:2016-06-05 Published:2016-06-05
Contact: Tao Gao, Bing-Yun Ao E-mail:gaotao@scu.edu.cn;aobingyun@caep.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160 and 21401173).

摘要/Abstract

摘要：

Hybrid density functional theory is employed to systematically investigate the structural, magnetic, vibrational, thermodynamic properties of plutonium monocarbide (PuC and PuC_0.75). For comparison, the results obtained by DFT, DFT+U are also given. For PuC and PuC_0.75, 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 PuC_0.75 are dynamically stable. Values of the Helmholtz free energy ΔF, internal energy ΔE, entropy S, and constant-volume specific heat C_v of PuC and PuC_0.75 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 PuC_0.75 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.

关键词: hybrid functional, DFT+U, plutonium monocarbide

Abstract:

Key words: hybrid functional, DFT+U, plutonium monocarbide

中图分类号: (Strongly correlated electron systems; heavy fermions)

71.27.+a

63.20.D- (Phonon states and bands, normal modes, and phonon dispersion) 74.25.Bt (Thermodynamic properties)

杨荣, 唐斌, 高涛, 敖冰云. Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide[J]. 中国物理B, 2016, 25(6): 67106-067106.

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[J]. Chin. Phys. B, 2016, 25(6): 67106-067106.

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Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide

Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide

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