Self-consistent extended-muffin-tin orbital energy-band method: Application to Li C 6

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 $\ensuremath{\pi}$ states near the Fermi energy are found to be strongly distorted from that of pure graphite.