One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …

Using remarkably simple experimental techniques it is possible to gently break a metallic
contact and thus form conducting nanowires. During the last stages of the pulling a neck …

Isolated hydrogen atoms absorbed on graphene are predicted to induce magnetic moments.
Here we demonstrate that the adsorption of a single hydrogen atom on graphene induces a …

We present novel methods implemented within the non-equilibrium Green function code
(NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation …

We have developed an efficient simulation tool'GOLLUM'for the computation of electrical,
spin and thermal transport characteristics of complex nanostructures. The new multi-scale …

In recent years there has been a huge increase in the research and development of
nanoscale science and technology. Central to the understanding of the properties of …

Ab initio computational methods for electronic transport in nanoscaled systems are an
invaluable tool for the design of quantum devices. We have developed a flexible and …

We describe a first-principles method for calculating electronic structure, vibrational modes
and frequencies, electron-phonon couplings, and inelastic electron transport properties of …

We review the emerging field of organic spintronics, where organic materials are applied as
a medium to transport and control spin-polarized signals. The contacts for injecting and …

We provide a theoretical estimate of the thermoelectric current and voltage over a
Phenyldithiol molecule. We also show that the thermoelectric voltage is (1) easy to …