Extended Charge-Transfer State of RbMn[Fe(CN)₆]

抄録

Based on the maximum entropy method (MEM) charge density, we have visualized the electrostatic potential of a charge-transfer compound, RbMn[Fe(CN)₆], which shows the charge-transfer transition from the nominal Mn²⁺–Fe³⁺ configuration to the Mn³⁺–Fe²⁺ one below 220 K. In the low-temperature phase, the transferred electron spreads over the hexacyanoferrate ([Fe(CN)₆]) via the strong Fet_2g-CNπ^* hybridization. Such an extended charge-transfer state is responsible for the relatively strong ferromagnetic coupling between the neighbouring Mn³⁺ spins.