Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)2] and Cu[Ni(pdt)2]
Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)2] and Cu[Ni(pdt)2]
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多孔配位聚合物Cu[Cu(pdt)2]和Cu[Ni(pdt)2]的杂化功能分析
DOI：
10.5488/cmp.23.33703
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Y. Klysko
中科院分区：
文献类型：
--
作者：
S. Syrotyuk;Y. Klysko
对两种多孔配位聚合物Cu[Cu（pdt）${2} $]和Cu[Ni（pdt）${2} $]进行了从头算研究。利用PBE 0杂化泛函得到了色散关系和偏态密度。这里发现的结果表明，所考虑的材料是简并p$型半导体。在这里，部分自相互作用去除强相关的3$d$电子的Cu和Ni的效果进行了检查。在含铜材料的情况下，所得到的结果证实，铜的3$d$电子显示出强相关性，因此，它们的电子性质可以通过交换相关能量的混合泛函来评估。我们还得到了准粒子的性质内的绿色的功能（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。
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.