Doctoral Thesis: Simulation of the electronic transport through organometallic molecules

During the last years, the investigations of electronic transport through molecules containing only several magnetic centers are becoming one of the most fascinating branches of modern science. In this thesis we present a generalization of the NEGF method for non-collinear magnetic systems based on the LCAO method, which gives the opportunity to investigate the electronic transport. Furthermore, we suggest an extension of the LCAO method for non-collinear magnetic systems by introducing the novel on-site constraint approach, which allows for fixing the direction of the magnetic moments on any atom. Finally, our ideas were implemented in the SIESTA and TranSIESTA codes and were applied for the investigation of the electronic, magnetic and transport properties of realistic magnetic molecules and nanowires. Within our investigations, priority was given to organometallic molecules and nanowires.

[ more ... ]