dftb_lisi_amorphous
Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"
Science Score: 41.0%
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Found 6 DOI reference(s) in README -
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Repository
Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"
Basic Info
- Host: GitHub
- Owner: fernandezfran
- License: cc-by-sa-4.0
- Default Branch: main
- Homepage: https://doi.org/10.1103/PhysRevB.108.144201
- Size: 1.08 MB
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- Watchers: 1
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- Releases: 3
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Metadata Files
README.md
NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method
This is a data repository to support the main work
Fernandez, F., Otero, M., Oviedo, M. B., Barraco, D. E., Paz, S. A., Leiva, E. P. M. (2023). NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method. Physical Review B, 108, 144201. DOI: https://doi.org/10.1103/PhysRevB.108.144201
The atomic configurations of the structures were obtained using the lithiation_protocol code. In the main work, these structures are analyzed with nearest neighbor models implemented in the macchiato Python package.
Content
The structures folder contains the structures of the amorphous LiSi system.
These where obtained using DFTB+ and our previous
parameters for this system. In
LiNSiM.xyz, where N and M are the number of Li and Si atoms, respectively,
there is a frame in xyz format
from which the simulation can be restarted. Also, in LiNSiM.out is the DFTB+
output of that frame with the box size and other thermodynamic information.
License
This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International License. To view a copy of this license, consult the LICENSE file or visit http://creativecommons.org/licenses/by-sa/4.0/ .
NOTE: The rights holder(s) for this work explicitly require that the attribution conditions of this license are enforced. Use in part or in whole of this data is permitted only under the condition that the scientific background of the Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The required references are specified in this file and must be included in resulting works.
Required references
Fernandez, F., Otero, M., Oviedo, M. B., Barraco, D. E., Paz, S. A., Leiva, E. P. M. (2023). NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method. Physical Review B, 108, 144201. DOI: https://doi.org/10.1103/PhysRevB.108.144201
Owner
- Name: Francisco Fernandez
- Login: fernandezfran
- Kind: user
- Location: Córdoba, Argentina
- Company: FAMAF, UNC
- Repositories: 3
- Profile: https://github.com/fernandezfran
Computational Physicist
Citation (CITATION.bib)
@article{fernandez2023NMR,
title = {NMR, x-ray, and M\"ossbauer results for amorphous Li-Si alloys using density functional tight-binding method},
author = {Fernandez, F. and Otero, M. and Oviedo, M. B. and Barraco, D. E. and Paz, S. A. and Leiva, E. P. M.},
journal = {Phys. Rev. B},
volume = {108},
issue = {14},
pages = {144201},
numpages = {6},
year = {2023},
month = {Oct},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.108.144201},
url = {https://link.aps.org/doi/10.1103/PhysRevB.108.144201}
}