Dataset

LiTiO_Science_2020


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Download Dataset Parquet Files 3.9 MB
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Name :
LiTiO_Science_2020
Extended ID :
LiTiO_Science_2020__Chen-Seo__DS_0pv4lpmx2ov3_0
ColabFit ID :
DS_0pv4lpmx2ov3_0
Files :
colabfitspec.json
Description :
This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. In order to understand the origin of various EELS (electron energy-loss spectroscopy) spectra features, EELS spectra were simulated using the Vienna Ab initio Simulation (VASP) package. For a specific Li in a given configuration, this is done by calculating the DOS and integrated DOS considering a Li core-hole on the position of the specific Li and calculating the EELS based on the DOS. The minimum energy paths (MEP) and migration energy of Li were calculated in various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier.
Authors :
Tina Chen, Dong-hwa Seo
DOI :
10.60732/03896523 https://commons.datacite.org/doi.org/10.60732/03896523 https://doi.datacite.org/dois/10.60732%2F03896523 https://doi.org/10.60732/03896523 Cite as: Chen, T., and Seo, D. "LiTiO Science 2020." ColabFit, 2024. https://doi.org/10.60732/03896523.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
848
Num. Atoms :
149,914
Downloads :
20
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Be (0.03%) Li (23.04%) O (54.3%) Ti (22.63%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1126/science.aax3520
Data Source Link :
https://doi.org/10.24435/materialscloud:2020.0006/v1
Configuration Sets by Name :
Configuration Sets by ID :
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