Electronic properties of TiC(100) and polar TiC(111) surfaces |
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Authors: | Atsushi Fujimori Fijio Minami Nobuo Tsuda |
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Affiliation: | National Institute for Research in Inorganic Materials, Sakura-mura, Niihari-gun, Ibaraki 305, Japan;Department of Applied Physics, Science University of Tokyo, Tokyo 162, Japan |
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Abstract: | The energy bands of films of TiC have been calculated using the linear-combination-of-atomic-orbitals method with parameters obtained by a fit to the bulk band structure. The Madelung potentials and charge redistribution have been determined self-consistently. For the neutral TiC(100) surface, the density of states (DOS) is similar to that of the bulk. For the non-neutral Ti-covered TiC(111) surface, Ti 3d-derived surface states appear around the Fermi energy EF. The long-range electric field produced by the polar surfaces is screened by the charge redistribution, and the polar surfaces are stabilized. Characteristic features of TiC(111) compared to other surfaces of TiC are attributed to the high surface DOS at EF. |
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