B8 Theory and modelling of valence-change based resistive switching

In Project B8 (2019-2023) we aim at extending the atomistic simulations to electrode materials and the electrode/oxide interface. In addition, we plan to cover the effect of the incorporation of hydrogen. Kinetic Monte Carlo simulations will be used to study the ways of improving the performance metrics of ReRAM like the reliability, switching endurance and on/off resistance ratio, using the results of the ab initio approach and the genetic algorithm as input. This study will be linked to the drift-diffusion model in B1.


We aim at revealing the microscopic mechanisms behind resistive switching through density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations in four steps:

  • combine DFT calculations with a genetic algorithm to establish a structural model for the formed state at various oxygen-vacancy concentrations;
  • study the diffusion barriers of vacancy complexes and interstitial cations in the electric field in the vicinity of an electrode;
  • explore the structure of the oxide filament-electrode interfaces, including defects;
  • enter this information into the simulation of switching processes in a resistive memory cell in which the transport of oxygen vacancies is simulated with the KMC method, whose development we are planning.

Principal investigators:

Prof. Dr. rer. nat. S. Blügel
Peter Grünberg Institut (PGI-1) and
Institute for Advanced Simulation (IAS-1)
Forschungszentrum Jülich GmbH
Phone: +49 (0)2461 61 4249
E-mail: s.bluegel@fz-juelich.de

Prof. Dr.-Ing. Ch. Jungemann
Institut für Theoretische Elektrotechnik
RWTH Aachen University
Phone: +49 (0)241 80 23901
E-mail: cj@ithe.rwth-aachen.de

Prof. Dr. rer. nat. M. Ležaić
Peter Grünberg Institut (PGI-1) and
Institute for Advanced Simulation (IAS-1)
Forschungszentrum Jülich GmbH
Phone: +49 (0)2461 61 5369
E-mail: m.lezaic@fz-juelich.de