The density-functional theory is used to search for the candidate structures of Li-Ga-Te system below 100 GPa. Several new stable structures are uncovered, namely, P-3m1 LiGaTe₂, P4/mmm Li₉GaTe₂, Immm Li₉GaTe₂. The band-gap of the I-42d LiGaTe₂ and P4/mmm Li₉GaTe₂ corresponds to the peak position of the imaginary part of the dielectric function. Meanwhile, a new chemical valence of Ga atom under high pressure with [Ga]⁻⁵ ionic charge state is found. The dense accumulation of Li atoms and high pressure caused the change of valence state of Ga.

中文翻译：

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高压下 Li-Ga-Te 体系中的新价态 [Ga] ^-5

密度泛函理论用于寻找 100 GPa 以下 Li-Ga-Te 系统的候选结构。发现了几种新的稳定结构，即P -3 m 1 LiGaTe ₂、P 4/ mmm Li ₉ GaTe ₂、Immm Li ₉ GaTe ₂。I -42 d LiGaTe ₂和P 4/ mmm Li ₉ GaTe ₂的带隙对应于介电函数虚部的峰值位置。同时，发现了高压下具有[Ga] ^-5离子电荷态的Ga原子的新化学价。Li原子的密集堆积和高压引起了Ga价态的变化。