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.
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.
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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