Structural, magnetic, electronic and optical properties of PuC and PuC_0.75: A hybrid density functional study

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• 作者：Rong Yang^a ; ^b ; Bin Tang^c ; Tao Gao^a ; ^{gaotao@scu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; BingYun Ao^d ; ^{aobingyun@caep.cn" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Plutonium carbide ; Carbon non-stoichiometry ; Hybrid functional
• 刊名：Journal of Nuclear Materials
• 出版年：2016
• 出版时间：May 2016
• 年：2016
• 卷：473
• 期：Complete
• 页码：54-60
• 全文大小：1481 K

文摘

We perform first principles calculations to investigate the structural, magnetic, electronic and optical properties of PuC and PuC_0.75. Furthermore, we examine the influence of carbon non-stoichiometry on plutonium monocarbide. For the treatment of strongly correlated electrons, the hybrid density functionals like PBE0, Fock-0.25 are used and we compare the results with the generalized gradient approximation (GGA), local density approximation (LDA), LDA + U and experimental ones. The optimized lattice constant a₀ = 4.961 Å for PuC in the Fock-0.25 scheme is the most close to the experimental data. The ground states of PuC and PuC_0.75 are found to be anti-ferromagnetic. Our results indicate that additional removal of a C atom make lattice contract and new DOS peak appear in the near-Fermi region. We also compute and compare the optical properties of PuC and PuC_0.75. The difference in optical properties between PuC and PuC_0.75 should also be the influence of carbon vacancies.