tight-binding – TechConnect Briefs

Atomistic Simulations of Electronic Structure in Realistically-Sized Wurtzite InN/GaN Quantum Dots

Yalavarthi K., Gaddipati V., Ahmed S., Southern Illinois University at Carbondale, US

In this work, within a fully atomistic framework, we investigate the electronic structure of wurtzite InN quantum dots self-assembled on GaN substrates. The main objectives are two-fold: (1) to explore the origin, nature and the [...]

Realistic molecular models of porous carbons obtained from Reverse Monte Carlo simulations

Jain S.K., Gubbins K.E., Pellenq R.J.-M., Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR

We present a simulation protocol based on Reverse Monte Carlo (RMC) which incorporates an energy constraint to model porous carbons. We use our simulation protocol to build molecular models of 3 saccharose based carbons included [...]

Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

Svizhenko A., Maiti A., Anantram M.P., NASA Ames Research Center, US

A combination of large scale classical force-field (UFF), density functional theory (DFT) and tight-binding Green’s function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending and AFM-tip deformation. [...]