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...
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2020-09-01
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| Series: | Condensed Matter Physics |
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| Online Access: | https://doi.org/10.5488/CMP.23.33703 |
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| author | S.V. Syrotyuk Yu.V. Klysko |
| author_facet | S.V. Syrotyuk Yu.V. Klysko |
| author_sort | S.V. Syrotyuk |
| collection | DOAJ |
| description | 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 3d electrons of Cu and Ni was examined. In case of Cu-containing materials, the obtained results confirm that the 3d 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. |
| first_indexed | 2024-12-22T07:23:30Z |
| format | Article |
| id | doaj.art-55e826b012704c619bb84e1e688e66da |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-12-22T07:23:30Z |
| publishDate | 2020-09-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-55e826b012704c619bb84e1e688e66da2022-12-21T18:34:12ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792020-09-012333370310.5488/CMP.23.33703Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)_2] and Cu[Ni(pdt)_2]S.V. SyrotyukYu.V. KlyskoAb 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 3d electrons of Cu and Ni was examined. In case of Cu-containing materials, the obtained results confirm that the 3d 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.https://doi.org/10.5488/CMP.23.33703polymersporous materialsorganometallic materialshybrid functionalsg0w0 approachbethe-salpeter equation |
| spellingShingle | S.V. Syrotyuk Yu.V. Klysko Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)_2] and Cu[Ni(pdt)_2] Condensed Matter Physics polymers porous materials organometallic materials hybrid functionals g0w0 approach bethe-salpeter equation |
| title | Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)_2] and Cu[Ni(pdt)_2] |
| title_full | Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)_2] and Cu[Ni(pdt)_2] |
| title_fullStr | Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)_2] and Cu[Ni(pdt)_2] |
| title_full_unstemmed | Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)_2] and Cu[Ni(pdt)_2] |
| title_short | Hybrid functional analysis of porous coordination polymers Cu[Cu(pdt)_2] and Cu[Ni(pdt)_2] |
| title_sort | hybrid functional analysis of porous coordination polymers cu cu pdt 2 and cu ni pdt 2 |
| topic | polymers porous materials organometallic materials hybrid functionals g0w0 approach bethe-salpeter equation |
| url | https://doi.org/10.5488/CMP.23.33703 |
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