Antiferromagnetic and structural transitions in the superoxide KO2 from first principles: A 2p-electron system with spin-orbital-lattice coupling

Minjae Kim, Beom Hyun Kim, Hong Chul Choi +1

KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O${}_2^{-}$ molecules. The structural trans…