LiTiO_Science_2020
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
下载链接：
https://materials.colabfit.org/id/DS_0pv4lpmx2ov3_0
下载链接
链接失效反馈官方服务：
资源简介：
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.
提供机构：
ColabFit
创建时间：
2024-03-28
