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We have investigated the temperature (T )-dependent evolution of orbital states in a typical spin-orbital-latticecoupled 2p electron Mott system KO2, based on the electronic structures obtained by the dynamical mean-field theory as well as the density functional theory. We have shown that KO2 exhibits the orbital fluctuation feature at high T due to degenerate π∗ g orbitals. Upon cooling, the orbital fluctuation is suppressed by the Jahn-Teller-type crystal field that becomes stronger with the lowering of structural symmetry, and then the ferro-orbital (FO) ordering emerges at low T . This FO ordering feature distinguishes KO2 from RbO2 and CsO2 in that the latter two seem to have antiferro-orbital orderings at low T , indicating that the underlying physics is different between them. We propose that the suppression of the orbital fluctuation in KO2 can be observed by thermal-conductivity measurement, as observed in spin-orbital-lattice-coupled 3d transition-metal oxides such as LaVO3.

physical review b

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Temperature-dependent orbital physics in a spin-orbital-lattice-coupled2pelectron Mott system: The case ofKO2