Collaborative Research Center (SFB) 677 - Function by Switching

B10: Theory of Imaging and Switching of the Magnetic State of Single Molecules on Surfaces (since 2011)


We use first-principles electronic structure theory to explore the switching of the magnetic state of individual magnetic molecules on surfaces via electric fields, spin-polarized currents, and exchange interaction with scanning probe tips. We apply density functional theory (DFT) to describe the electronic, structural, and magnetic properties of molecules on surfaces and to calculate the interaction with scanning probe tips and the effect of an electric field. The spin-polarized ballistic electron transport through single molecules is obtained based on the electronic structure calculated via DFT and using a Greens function approach to evaluate the conductance.

Project Graphical Abstract
image taken from Molecular spintronics using single-molecule magnets; L. Bogani, W. Wernsdorfer, Nature Materials 2008, 7, 179-186.