Materials for spintronic applications often base their functionality on the spin-orbit band splitting. Therefore, in this proposal we elaborate means to control the spin-orbit effects. The systems of our choice are molecular junctions (a molecule bound to two leads). We propose to investigate a novel effect of spin-orbit fields controlled by the source-drain voltage. In order to quantify this effect, we resort to first-principles calculations based on density-functional theory (DFT). In order to facilitate experimental verifications of this effect, we propose to improve the calculations of molecular conductance using the GW approximation. To backup this ambitious plan, we propose to investigate molecular spin valves with transition-metal dichalcogenides by DFT. We will research these promising materials in collaboration with an in-house experimentalist. The techniques and results that we will develop will contribute to the general effort of down-scaling devices for data storage and manipulation.
Aims of the project: (A) quantify the voltage-dependent spin-orbit enhancement by first-principles calculations. (B) improve the calculations of molecular conductance in a controlled GW approach. (C) investigate molecular spin valves on transition-metal dichalcogenides