Theory Department
Max Planck Institute of Microstructure Physics
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Winterlik, J., Fechner, G. H., Jenkins, C. A., Felser, C., Mühle, C., Doll, K., Jansen, M., Sandratskii, L. M., Kübler, J.

Challenge of magnetism in strongly correlated open-shell 2p systems
Physical Review Letters 102, (1),pp 016401/1-4 (2009)
We report on theoretical investigations of the exotic magnetism in rubidium sesquioxide Rb4O6, a model correlated system with an open 2p shell. Experimental investigations indicated that Rb4O6 is magnetically frustrated insulator. The frustration is explained here by electronic structure calculations that incorporate the correlation between the oxygen 2p electrons and deal with the mixed-valent oxygen. This leads to a physical picture where the symmetry is reduced because one third of the oxygen in Rb4O6 is nonmagnetic while the remaining two thirds assemble in antiferromagnetic arrangements. A degenerate, insulating ground state with a large number of frustrated noncollinear magnetic configurations is confidently deduced from the theoretical point of view. These findings demonstrate in general the importance of electron-electron correlations in open-shell p-electron systems.

TH-2009-28