Self-consistent extended-muffin-tin orbital energy-band method: Application to LiC6

The extended-muffin-tin orbital (EMTO) energy-band method has been made self-consistent by fast-Fourier-transforming the non-muffin-tin charge density. The EMTO method is used here to calculate self-consistent energy bands for Li-intercalated graphite. The Li s and p states are found to be empty. The carbon π states near the Fermi energy are found to be strongly distorted from that of pure graphite.