Theoretical model for the structural phase transition at the metal- insulator transition in polymerized KC60

Details Theoretical model for the structural phase transition at the metal- insulator transition in polymerized KC60 Theoretical model for the structural phase transition at the metal- insulator transition in polymerized KC60

2002-05-03

arxiv.org/abs/cond-mat/0205060v2

Phys. Rev. B 66, 165425 (2002)

Physics

Condensed Matter

Materials Science

14 pages, 5 figures, and 3 tables

Scientific paper

10.1103/PhysRevB.66.165425

The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the (a+c,b,a-c) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in Rb- and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition.

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