The nonequilibrium Green's function method is often used to predict transport in atomistically
resolved nanodevices and yields an immense numerical load when inelastic scattering on …

Tight-binding has become the state-of-the-art for realistically sized nanoscale device
modeling. It has been implemented by multiple advanced device modeling research groups …

An equilibrium distribution function which corresponds to thermalization of electrons in
contacts due to scattering processes is introduced for the purpose of reformulation of the …

This work theoretically studies the influence of both the geometry and the discrete nature of
dopants of the access regions in ultra-scaled nanowire transistors. By means of self …

Simulations are essential to accelerate the discovery of new materials and to gain full
understanding of known ones. Although hard to realize experimentally, periodic boundary …

Retarded contact self-energies in the framework of nonequilibrium Green's functions allow to
model the impact of lead structures on the device without explicitly including the leads in the …

We investigate the effect of the geometrical model adopted for the gate electrode and for the
insulator enveloping the access regions on the full-quantum simulation of ultrascaled …

Abstract (DE) Graphenbasierte Leiter wie Kohlenstoff-Nanoröhrchen (engl.'carbon
nanotubes', CNTs) oder Graphen-Nanobänder (engl.'graphene nanoribbons', GNRs) haben …

The widely accepted Non-equilibrium Greens functions (NEGF) method and the Self-
Consistent Born Approximation, to include scattering, is employed. Due to the large matrix …

Atomistic simulations are used in this project to study the deformation mechanism of
polycrystalline and bicrystal of pure Al and Al-Mg alloys. Voronoi Tessellation was used to …