Browsing by Subject "self-consistent field"

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    Electronic and atomic processes in nanowires
    (1996) Mehrez, Hatem
    The variation of conductance of a nanowire which is pulled between two metal electrodes has been the subject of dispute. Recent experimental set-ups using a combination of STM and AFM show that changes in conductivity are closely related with modification of atomic structure. In this thesis electron transport in the nanoindentation and in the connective neck are studied and features of measured conductance are analyzed. Molecular Dynamics simulations of nanowires under tensile stress are carried out to reveal the mechanical properties in nanowires in the course of stretching. A novel type of plcistic deformation, which leads to the formation of bundles with “giant” yield strength is found. An extensive analysis on how abrupt changes in the conductance and the last plateau before the break are related with “quantization phenomena” and atomic structure rearrangements in the neck. By using ab-initio self-consistent field pseudopotential calculations we also investigated electron properties of nanowires and atomic chains and predicted the large yield strength observed in the center of connective neck.