Electronic Structure of Superconducting Ba6c60

TL;DR

This paper presents first-principles calculations revealing the unique electronic structure of superconducting Ba6C60, highlighting strong hybridization and mixed bonding character, which differ from known A3C60 superconductors.

Contribution

It provides the first detailed electronic structure analysis of Ba6C60, showing its distinct hybridization and bonding features compared to other fulleride superconductors.

Findings

Strong Ba-C hybridization in valence and conduction bands

Mixed covalent and ionic bonding character

Insulating zero-gap band structure

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.