Role of <i>p</i>– <i>f</i> Hybridization in the Metal–Nonmetal Transition of PrRu<sub>4</sub>P<sub>12</sub>

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  • Role of p- f Hybridization in the Metal-Nonmetal Transition of PrRu4P12

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Electronic state evolution in the metal–nonmetal transition of PrRu4P12 has been studied by X-ray and polarized neutron diffraction experiments. It has been revealed that, in the low-temperature nonmetallic phase, two inequivalent crystal-field (CF) schemes of Pr3+ 4f2 electrons with Γ1 and Γ4(2) ground states are located at Pr1 and Pr2 sites forming the bcc unit cell surrounded by the smaller and larger cubic Ru-ion sublattices, respectively. This modulated electronic state can be explained by the pf hybridization mechanism taking two intermediate states of 4f1 and 4f3. The pf hybridization effect plays an important role in the electronic energy gain in the metal–nonmetal transition originated from the Fermi surface nesting.

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