Browsing by Subject "AB-initio electronic structure"

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    A theoretical model for the epitaxial growth of Si(100) surface
    (2000) Dağ, Sefa
    In this thesis, we investigated atomic scale mechanisms of growth on the Si(lOO) surface. First principles quantum molecular dynamics calculations are performed, where self-consistent field electronic structure calculations within the density functional theory, and ionic relaxations carried out concomitantly. By using this method, we first determined the binding energy and binding sites of adatoms and ad-dimers. In the second stage, we simulated different configuration of dimer construction. In the third stage, we analyzed temperature dependent behaviour of dimers and we investigated translational and rotational motion of dimers. Finally, we presented a new theoretical model for ID epitaxial growth.