Abstract
The origin of unconventional charge ordering in Pr-based filled skutterudite compounds are studied theoretically. We derive an effective interaction by analyzing the hybridization between the main p band composed of pnictogen molecular orbitals and the Pr 4 f 2 states, and show that it depends strongly on the occupancy of the f orbitals. Together with the nesting instability of the conduction band, this interaction naturally leads to a predominant charge order with modulated f -electron crystal field levels. It is also shown that the magnetic interaction among residual triplets in the charge order phase is very small. These characteristics account well for the available experimental results of PrRu 4 P 12 . In addition, we discuss briefly a charge order in PrFe 4 P 12 , focusing on the differences from that of PrRu 4 P 12 . The multiband properties in PrFe 4 P 12 and a possible interpretation on recent pressure experiments are discussed.
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