Theory of imaging and switching the magnetic state of single molecules on surfaces (B10)

• Subject Area: Theoretical Condensed Matter Physics ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2011 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 13266514

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.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 677: Function by Switching
• Applicant Institution: Christian-Albrechts-Universität zu Kiel
• Project Head: Professor Dr. Stefan Heinze