Figure Captions:
Table 1. The Bader charge analysis for the Li-In-Se and Li-In-Te system.
Table 2. The Mulliken charge population analysis forP 4/mmm Li6InSe and Li6InTe, ImmmLi9InSe2 and Li9InTe2, ImmmLi9In2Se, respectively.
Fig. 1. The convex hull curves for Li-In-Se and Li-In-Te at 0 GPa.
Fig. 2. The enthalpy difference curves. (a) LiInSe2, (b) LiInTe2.
Fig. 3. Stable structure diagrams at different pressure. (a)R -3m LiInSe2 at 10 GPa, (b)P 4/mmm Li6InSe at 70 GPa, (c) ImmmLi9InSe2 at 40 GPa, (d) ImmmLi9In2Se at 20 GPa, (e)P -3m 1 LiInTe2 at 10 GPa, (f)P 4/mmm Li6InTe at 40 GPa, (g) ImmmLi9InTe2 at 20 GPa, respectively.
Fig. 4. Phonon dispersion curves under different pressures. (a)R -3m LiInSe2, (b) P 4/mmmLi6InSe, (c) ImmmLi9InSe2, (d) ImmmLi9In2Se, (e) P -3m 1 LiInTe2, (f) P 4/mmmLi6InTe, (g) ImmmLi9InTe2, respectively.
Fig. 5. Electron band structure diagrams. (a)Pna 21 LiInSe2, (b)R -3m LiInSe2, (c) I -42dLiInTe2.
Fig. 6 The Partial Density of State (PDOS) forPna 21 LiInSe2 at 0 and 3 GPa.
Fig. 7. Imaginary part of dielectric function.
Fig. 8. Electron localization function (ELF) maps in the planes where the Li, In and Se or Te atoms lie for (a) Pna 21LiInSe2 at 0 GPa, (b) R -3m LiInSe2 at 10 GPa, (c) I -42d LiInTe2 at 0 GPa, (d)P -3m 1 LiInTe2 at 10 GPa, respectively.
Table 1