TiC(100) surface relaxation studied with low-energy electron diffraction intensity analysis

The atomic structure of TiC(100) was determined precisely by low-energy electron diffraction intensity analysis. The surface atomic structure is relaxed; the topmost C atoms are displaced outward and Ti atoms inward with respect to the truncated bulk atomic positions. The results agree qualitatively with earlier theoretical work [D. L. Price, J. M. Wills, and B. R. Cooper, Phys. Rev. Lett. 77, 3375 (1996)] and quantitatively with the latest theoretical results based on the first-principles molecular dynamics method [K. Kobayashi, Jpn. J. Appl. Phys., Part 1 39, 4311 (2000)].