Journal
SOLID STATE COMMUNICATIONS
Volume 336, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2021.114402
Keywords
First-principles calculations; High pressure; [Ga](-5)
Categories
Funding
- National Natural Science Foundation of China [11974154, 11674144]
- Natural Science Foundation of Shandong Province [2019GGX103023, Z2018S008, ZR2018MA038, ZR2019BA027]
- Innovation and Entrepreneurship Project of Linyi University [X202010452137]
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The density-functional theory was used to search for candidate structures of the Li-Ga-Te system below 100 GPa, resulting in the discovery of several new stable structures. Additionally, a new chemical valence state of Ga atoms under high pressure was found, indicating a change in valence state due to the dense accumulation of Li atoms and high pressure.
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.
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