نتایج جستجو برای: density functional tight binding
تعداد نتایج: 1348279 فیلتر نتایج به سال:
Energy bandstructure in silicon nanowires with [100] crystal orientation is calculated using the Tight-Binding (TB) model with supercell approach. Numerical methods are designed according to the physical model to reach an optimal computational performance. Computation results show that the bandstructures of silicon nanowires deviate from that of bulk silicon. The efficiency and accuracy of the ...
Calculating an exact self energy for ab initio transport calculations relevant to Molecular Electronics can be troublesome. Errors or insufficient approximations made at this step are often the reason why many molecular transport studies become inconclusive. We propose a simple and efficient approximation scheme, that follows from interpreting the self energy as an absorbing boundary condition ...
In this paper, we investigate the electrical conductance and density of states of a nanocrystal including an electrical charge or dipole located at cross section of nanocrystal by using Green’s function method in the nearest neighbor tight-binding approach. The results show that moving the electrical charge from center to the edge of the nanocrystal increases the system transmission coefficient...
In this paper, we study the electronic conductance and density of states for a comb-like polymer with periodic hopping energies in the tight-binding approach. Electron transmission coefficient and density of states are analytically calculated by using Green’s function of the system. The results show that the electronic conductance spectrum has one energy gap in the absence of carbon-hydrogen b...
In the present paper, we calculate the effect of disorder on the density of states and localization of eigenstates of zigzag and armchair nano-ribbons. Both Anderson disorder model and quantom percolation are considered. The eigenstates of the disordered hamiltonian is calculated in a tight–binding approximation and the localization of eigenstates are characterized using the inverse participati...
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