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Electronic Structure of Superconducting Ba6c60

Steven C. Erwin, Mark R. Pederson

cond-matarXiv:cond-mat/9301006

Abstract

We report the results of first-principles electronic-structure calculations for superconducting Ba6C60. Unlike the A3C60 superconductors, this new compound shows strong Ba-C hybridization in the valence and conduction regions, mixed covalent/ionic bonding character, partial charge transfer, and insulating zero-gap band structure.

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