Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)_2] and Cu[Ni(pdt)_2]
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2020-09-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.23.33703 |