Acta Physica Polonica B

Vol. 34, No. 22, February 2003, page 1189

Origin of the Metal--Insulator Transition in PrRu4P12

Hisatomo Harima, Katsuhiko Takegahara, Kazuo Ueda, Stephanie H. Curnoe

PrRu4P12 shows a metal-insulator (M-I) transition with a structural phase transition and without magnetic anomaly. To investigate the origin of the M-I transition, we have calculated the band structures by using the FLAPW-LDA+U method with many types of lattice distortions. The result shows an insulator when P ions are slightly distorted with  \Gamma 1 mode, suggesting the M-I transition is caused by the perfect 3 dimensional nesting of the Fermi surface.

PACS numbers: 71.30.+h, 71.20.--b, 71.20.Eh, 71.15.--m

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