Prediction of Electronic Surface States in Layered Materials: Graphite

作者：M. Posternak, A. Baldereschi, A. J. Freeman, E. Wimmer · 发表于：Physical Review Letters · 年份：1984 · DOI：10.1103/physrevlett.52.863 · 被引用次数：162 · 研究领域：Surface and Thin Film Phenomena、Electron and X-Ray Spectroscopy Techniques、Machine Learning in Materials Science

Thin graphite films consisting of up to 25 atomic layers are studied with self-consistent local-density all-electron theory and model-potential calculations. Unoccupied surface states confined in the direction of the $c$ axis are predicted at 3.8 eV above the Fermi energy. They are split off from the bulk free-electron interlayer band. These results provide a convincing interpretation of the surface states found in recent inverse photoemission experiments by Fauster et al.