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We perform an ab initio study of the stability, structural and vibrational properties of small silicon–carbon binary microclusters after using a self-consistent pseudopotential method within density functional theory in the generalized gradient approximation considering spin-polarization. The binding energies, various bond lengths and vibrational frequencies have been computed for the various microclusters...
A theoretical study of physical and electronic properties of silicon has been made by using pseudopotential method within density functional theory (DFT) in generalized gradient approximation (GGA). The effects caused by the expansion of the lattice not studied so far have been investigated. The energy gap for the experimental lattice constant calculated in GW approximation is seen to be in agreement...
An ab initio study of the structural and electronic properties of carbon nanowires C n with n=1, 6 has been made within density functional theory (DFT) in the generalized gradient approximation (GGA). The present study reveals that all the wires are metallic. The binding energies (BE's) for all the optimized carbon wires are more or less similar. The C–C bond length increases with n up to...
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