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Phys Rev Lett. 2008 Sep 26;101(13):136404. Epub 2008 Sep 24.

Intermolecular overlap geometry gives two classes of fulleride superconductor: electronic structure of 38 K Tc Cs3C60.

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Department of Chemistry, University of Liverpool, Liverpool L69 7ZD, United Kingdom.


Superconductivity emerges for the A15 polymorph of the fulleride Cs3C60 upon compression to a pressure of approximately 4 kbar. Using density functional theory we study the bonding in the A15 phase as a function of unit cell volume comparing it to that in the fcc polymorph. We find that, despite its smaller packing density, the bcc-derived A15 phase has both a substantially wider bandwidth for the partially occupied t1u band and a higher density of states at the Fermi level. This result can be traced to the striking differences in the nature of the interanion Tc--the two sphere packings (body centered versus face centered) observed experimentally produce two electronically distinct classes of fulleride superconductors.

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