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Bonding and diffusion of Ba on a Si(001) reconstructed surface

1999; American Physical Society; Volume: 60; Issue: 7 Linguagem: Inglês

10.1103/physrevb.60.4968

1095-3795

Jun Wang, J. A. Hallmark, D. S. Marshall, W. J. Ooms, Pablo Ordejón, Javier Junquera, Daniel Sánchez‐Portal, Emilio Artacho, José M. Soler,

Electron and X-Ray Spectroscopy Techniques

Bonding and diffusion of a Ba adatom on a Si(001) surface have been studied using first-principles density-functional calculations. It is found that the favorable bonding site of the adatom is the fourfold site located in the trough between Si dimer rows. The bonding between Ba adatom and the surface is shown to be only slightly ionic in character, with a small charge transfer from Ba to the substrate, and with an important covalent component. The calculated jumping rates show a strongly anisotropic diffusivity of Ba on the surface.