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Multiple, serially-connected nanoscale rings are analyzed using a tight-binding computational algorithm which allows calculation of the transmission and current characteristics of the system as a function of energy and external magnetic flux. Results show the role of bilateral symmetry in the system response to imposed flux, which can shift the system from metallic to semiconducting.
A defective double stranded poly(dG)-poly(dC) DNA molecule under axial mechanical strain is analyzed using a tight-binding computational model which allows calculation of the transmission and current characteristics of the system as a function of electron energy. Results show the existence of highly sensitive electron transmission behavior with respect to the on-site energy perturbations.
This paper gives a short overview on our recent investigations towards a multiscale modeling and simulation framework for metal-CNT interfaces. We employ three simulation approaches with well defined interfaces. For the simulation at device level we make use of a recently developed wave-function based effective-mass Schro¨dinger-Poisson solver which employs a hetero-junction like contact model to...
Accurate band structure modeling is an essential ingredient in mobility modeling for any kind of semiconductor device or channel. This is particularly true for holes as the valence band of the most commonly used semiconductor materials is not even close to being parabolic. Instead, valence bands exhibit warped energy surfaces that simply cannot be approximated with parabolic valleys. To make matters...
We performed first principles calculations of Resistive Random Access Memory (ReRAM) cell, which consists of HfO2 resistive layer and TiN electrodes, by using nonequilibrium Green's function theory combined with density functional theory (NEGF-DFT). To analyze the transport mechanism of low/high resistive (ON/OFF) states, we examined several models of the HfOx wire (filament) structures and the oxidized...
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