论文标题
多孔协调聚合物的混合功能分析Cu [Cu（pdt）$ _ {2} $]和Cu [ni（pdt）$ _ {2} $]
Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)$_{2}$] and Cu[Ni(pdt)$_{2}$]
论文作者
论文摘要
对两个多孔协调聚合物Cu [Cu（pdt）$ _ {2} $]和Cu [ni（pdt）$ _ {2} $]进行了调查。使用PBE0杂种功能获得了状态的分散定律和部分密度。此处发现的结果表明，所考虑的材料是退化的$ p $ type半导体。在这里，检查了对cu和ni的强相关3 $ d $电子的部分自我交往的影响。在含铜的材料的情况下，获得的结果证实，Cu的3 $ d $电子揭示了很强的相关性，因此，可以通过交易所相关能量的混合功能来评估其电子性能。我们还获得了绿色功能（G0W0）和Bethe-Salpeter方法中的Quasiparticle特性。最后一个用于检查退化半导体中的激子特性。介电函数的假想部分是在随机相近似以及伯特 - 盐的方法中获得的。
Ab initio investigation of the two porous coordination polymers Cu[Cu(pdt)$ _{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.
