Challenge of magnetism in strongly correlated open-shell 2p systems.

2009

We report on theoretical investigations of the exotic magnetism in rubidium sesquioxide ${\mathrm{Rb}}_{4}{\mathrm{O}}_{6}$, a model correlated system with an open $2p$ shell. Experimental investigations indicated that ${\mathrm{Rb}}_{4}{\mathrm{O}}_{6}$ is a 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 ${\mathrm{Rb}}_{4}{\mathrm{O}}_{6}$ is nonmagnetic while the remaining two thirds assemble in antiferromagnetic arrangements. A d…