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Ytterbium-based delafossites with effective S=1/2 moments are investigatedintensively as candidates for quantum spin-liquid ground states. While thesynthesis of related cerium compounds has also been reported,many importantdetails concerning their crystal, electronic, and magnetic structures areunclear. Here we analyze the S=1/2 system KCeO2, combining complementarytheoretical methods. The lattice geometry was optimized and the band structureinvestigated using density functional theory extended to the level of a GGA+Ucalculation in order to reproduce the correct insulating behavior. The Ce 4f1states were then analyzed in more detail with the help of ab initiowave-function-based computations. Unusually large effective crystal-fieldsplittings of up to 320 meV are predicted, which puts KCeO2 in the strong fieldcoupling regime. Our results reveal a subtle interplay between ligand-cageelectrostatics and the trigonal field generated by the extended crystallinesurroundings, relevant in the context of recent studies on tuning the nature ofthe ground-state wave function in 4f triangular-lattice and pyrochlorecompounds. It also makes KCeO2 an interesting model system in relation to theeffect of large crystal-field splittings on the anisotropy of intersiteexchange in spin-orbit coupled quantum magnets.

Energy scales in 4f1 delafossite magnets: crystal-field splittings larger than the strength of spin-orbit coupling in KCeO2