作者: Atsushi Fujimori , Fijio Minami , Nobuo Tsuda
DOI: 10.1016/0039-6028(82)90037-1
关键词: Electronic band structure 、 Surface states 、 Electronic properties 、 Density of states 、 Atomic physics 、 Fermi energy 、 Redistribution (chemistry) 、 Materials science 、 Electric field 、 Molecular physics 、 Polar
摘要: The energy bands of films TiC have been calculated using the linear-combination-of-atomic-orbitals method with parameters obtained by a fit to bulk band structure. Madelung potentials and charge redistribution determined self-consistently. For neutral TiC(100) surface, density states (DOS) is similar that bulk. non-neutral Ti-covered TiC(111) Ti 3d-derived surface appear around Fermi EF. long-range electric field produced polar surfaces screened redistribution, are stabilized. Characteristic features compared other attributed high DOS at