The new valence state [Ga]−5 in Li-Ga-Te system under high pressure. (October 2021)

• Record Type: Journal Article
• Authors: Li, Yixuan; Tian, Fubo; Zhou, Qingyan; Yang, Mengxin; Wang, Youchun; Shi, Changmin; Wang, Xiaoli
• Is Part Of: Solid state communications. Volume 336(2021)
• Publication Date: 2021-10
• Subjects: First-principles calculations -- High pressure -- [Ga]−5; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2021.114402
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: 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 -3 m 1 LiGaTe2, P 4/ mmm Li9 GaTe2, Immm Li9 GaTe2 . The band-gap of the I -42 d LiGaTe2 and P 4/ mmm Li9 GaTe2 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. Highlights: Several new stable structures are uncovered, namely, P -3 m 1 LiGaTe2, P 4/ mmm Li9 GaTe2, Immm Li9 GaTe2 . The band-gap of I -42 d LiGaTe2 and P 4/ mmm Li9 GaTe2 corresponds to the peak position of imaginary part of dielectric function. A new chemical valence of Ga atom under high pressure with [Ga] -5 ionic charge state is found.