Phys. Rev. B 47, 14657–14660 (1993)Electronic structure of superconducting Ba6C60
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 band structure, with a very small or zero gap within the local-density approximation. © 1993 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.47.14657
DOI:
10.1103/PhysRevB.47.14657
PACS:
71.25.Pi, 71.25.Tn, 74.70.Wz
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