First principle study of Li<italic>X</italic>S<sub>2</sub> (<italic>X</italic> = Ga, In) as cathode materials for Li ion batteries

First principle study of LiXS₂ (X = Ga, In) as cathode materials for Li ion batteries

Rao Feng-Ya¹, Ning Fang-Hua¹, Jiang Li-Wei¹, Zeng Xiang-Ming², Wu Mu-Sheng¹, Xu Bo¹, Ouyang Chu-Ying^{1, †,}

Projected density of states of the delithiated states of Li₀GaS₂ (a) and Li₀InS₂ (b). The insets show the band decomposed charge density contours, in which the small (yellow) and large (light and dark brown) spheres denote S and Ga (In) atoms, respectively. The charge density contour is in blue color with the shape of a dumbbell. The isosurface value is 0.025 e/Å³.