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.
| Date made available | 2019 |
|---|---|
| Publisher | NOMAD Repository |
Dataset Licences
- CC-BY-4.0
Research output
- 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 Jul 2019, In: Physical Review B. 100, 2, 9 p., 024301.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile15 Citations (Scopus)403 Downloads (Pure)
Datasets
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ZrS2 Lattice thermal conductivity (PBE0/TZVP)
Glebko, N. (Creator) & Karttunen, A. (Creator), NOMAD Repository, 1 Jan 2019
DOI: 10.17172/nomad/2019.11.18-2, https://doi.org/10.17172%2Fnomad%2F2019.11.18-2 and one more link, https://repository.nomad-coe.eu/app/gui/dataset/doi/10.17172/NOMAD/2019.11.18-2 (show fewer)
Dataset
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HfS2 Lattice thermal conductivity (PBE0/TZVP)
Glebko, N. (Creator) & Karttunen, A. (Creator), NOMAD Repository, 1 Jan 2019
DOI: 10.17172/nomad/2019.11.18-3, https://doi.org/10.17172%2Fnomad%2F2019.11.18-3 and one more link, https://repository.nomad-coe.eu/app/gui/dataset/doi/10.17172/NOMAD/2019.11.18-3 (show fewer)
Dataset