colabfit/LiTiO_Science_2020

LiTiO Science 2020数据集包含了来自论文《Kinetic Pathways of ionic transport in fast-charging lithium titanate》的锂钛氧化物配置。为了理解不同EELS（电子能量损失谱）特征起源，使用Vienna Ab initio Simulation（VASP）软件包模拟了EELS光谱。对于特定配置中的特定锂原子，通过计算考虑锂核心孔位的DOS（态密度）和积分DOS来计算EELS。计算了不同组成中的锂的最小能量路径（MEP）和迁移能量，包括带有额外锂载体的Li4Ti5O12、带有额外锂载体的Li5Ti5O12和带有锂空位载体的Li7Ti5O12。数据集中的额外细节存储在以"dataset_"为前缀的列中。

This dataset, LiTiO Science 2020, contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. EELS (electron energy-loss spectroscopy) spectra were simulated using the Vienna Ab initio Simulation (VASP) package to understand the origin of various EELS spectral features. For a specific Li in a given configuration, this was achieved by calculating the DOS and integrated DOS with a Li core-hole at the position of the specific Li, and then calculating the EELS based on the DOS. The minimum energy paths (MEP) and migration energy of Li were calculated for various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier. Additional details are stored in dataset columns prepended with dataset_.