Self-consistent extended-muffin-tin orbital energy-band method: Application to Li
- 15 March 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 25 (6), 4189-4195
- https://doi.org/10.1103/physrevb.25.4189
Abstract
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 and states are found to be empty. The carbon states near the Fermi energy are found to be strongly distorted from that of pure graphite.
Keywords
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