!!Research output per year
!!Research output per year
Description
Calculation outputs for Lattice thermal conductivity of TiS2, ZrS2, and HfS2 : Periodic trends studied by dispersion-corrected hybrid density functional methods
The datasets contain results of quantum-chemical calculations implemented by CRYSTAL14 code (PBE0 hybrid functional and TZVP basis set) for the TiS2, ZrS2 and HfS2. The CRYSTAL outputs presented are third order force calculations needed for lattice thermal conductivity computing. Due to the large number of single calculations, the outputs for each compound are placed in separate dataset.
The datasets contain results of quantum-chemical calculations implemented by CRYSTAL14 code (PBE0 hybrid functional and TZVP basis set) for the TiS2, ZrS2 and HfS2. The CRYSTAL outputs presented are third order force calculations needed for lattice thermal conductivity computing. Due to the large number of single calculations, the outputs for each compound are placed in separate dataset.
| Koska saatavilla | 1 tammik. 2019 |
|---|---|
| Julkaisija | NOMAD Repository |
Dataset Licences
- CC-BY-4.0
Tutkimustuotos
- 1 Article
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Lattice thermal conductivity of TiS2, ZrS2, and HfS2: Periodic trends studied by dispersion-corrected hybrid density functional methods
Glebko, N. & Karttunen, A. J., 1 heinäk. 2019, julkaisussa: Physical Review B. 100, 2, 9 Sivumäärä, 024301.Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu
Open accessTiedosto23 Sitaatiot (Scopus)562 Lataukset (Pure)
Tietoaineistot
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TiS2 Lattice thermal conductivity (PBE0/TZVP)
Glebko, N. (Creator) & Karttunen, A. (Creator), NOMAD Repository, 6 syysk. 2019
DOI - pysyväislinkki: 10.17172/NOMAD/2019.11.18-1, https://doi.org/10.1103/PhysRevB.100.024301 ja vielä yksi linkki, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2019.11.18-1 (näytä vähemmän)
Tietoaineisto: Dataset
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HfS2 Lattice thermal conductivity (PBE0/TZVP)
Glebko, N. (Creator) & Karttunen, A. (Creator), NOMAD Repository, 1 tammik. 2019
DOI - pysyväislinkki: 10.17172/nomad/2019.11.18-3, https://doi.org/10.17172%2Fnomad%2F2019.11.18-3 ja vielä yksi linkki, https://repository.nomad-coe.eu/app/gui/dataset/doi/10.17172/NOMAD/2019.11.18-3 (näytä vähemmän)
Tietoaineisto: Dataset
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