supported by the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(Grant No.XDB18010401);the National Natural Science Foundation of China(Grant Nos.42074104,41774101,and 11974112);the Youth Innovation Promotion Association of CAS(Grant No.2020394)。
Lithium superoxides,Li_(2)O_(3),LiO_(2),and LiO_(4),have been synthesized under high pressure.These materials have potential applications in energy storage devices.Here,we use first-principles calculations to investig...