多孔配位聚合物Cu[Cu（pdt）$_{2}$ ]和Cu[Ni（pdt）$_{2}$ ]的杂化功能分析
Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)$_{2}$] and Cu[Ni(pdt)$_{2}$]
摘要：
对两种多孔配位聚合物Cu[Cu（pdt）$ _{2} $ ]和Cu[Ni（pdt）$ _{2} $ ]进行了从头算研究。利用PBE 0杂化泛函得到了色散关系和偏态密度。结果表明，所研究的材料是简并的$p$型半导体。在这里，部分自相互作用去除的效果强相关的3 $d$电子的Cu和Ni进行了检查。在含铜材料的情况下，所得到的结果证实，3 $d$电子的铜显示强相关性，因此，它们的电子性质可以通过一个混合功能的交换相关能量进行评估。我们还得到了准粒子性质内的格林函数（G 0 W 0）和Bethe-Salpeter方法。最后一个是用来研究简并半导体中的激子性质。介电函数的虚部是在随机相位近似以及Bethe-Salpeter方法内获得的。
英文摘要：
Ab initio investigation of the two porous coordination polymers Cu[Cu(pdt)$ _{2} $] and Cu[Ni(pdt)$ _{2} $] has been performed. The dispersion laws and partial density of states was obtained with the PBE0 hybrid functional. The results found here show that the materials under consideration are degenerate $p$-type semiconductors. Here, the effect of partial self-interaction removing of the strongly correlated 3$d$ electrons of Cu and Ni was examined. In case of Cu-containing materials, the obtained results confirm that the 3$d$ electrons of Cu reveal strong correlations, and, therefore, their electronic properties could be evaluated by means of a hybrid functional of the exchange-correlation energy. We also obtained quasiparticle properties within the Green's function (G0W0) and Bethe-Salpeter approaches. The last one was used in order to examine excitonic properties in the degenerate semiconductors. The imaginary part of the dielectric function was obtained within random-phase approximation as well as the Bethe-Salpeter approach.
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