Energy‐band structure and charge distribution for BaC6

An ab initio self-consistent calculation has been carried out for the electronic properties of BaC6. Energy bands and charge densities are presented for BaC6 and compared with those of LiC6. The results show that the band originating from Ba states has a mixture of s and d character and the d component hybridizes appreciably with the π bands of graphite. The Fermi level intersects this band as well as the graphite π bands, giving rise to a complicated Fermi surface with several types of carriers. Depending on the type of volumetric partitioning, the charge transfer from Ba to graphite layers is determined to be between 0.7 and 1.0 electron per Ba atom. The calculated results are consistent with available transport and optical measurements.