Electronic properties of TiC(100) and polar TiC(111) surfaces

作者: Atsushi Fujimori , Fijio Minami , Nobuo Tsuda

DOI: 10.1016/0039-6028(82)90037-1

关键词: Electronic band structureSurface statesElectronic propertiesDensity of statesAtomic physicsFermi energyRedistribution (chemistry)Materials scienceElectric fieldMolecular physicsPolar

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

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