Materials for molecular spintronics and battery applications from DFT calculations
Dr. Martin Callsen
Ghent University, Belgium
Time: 2019.12.19 (Thu) 14:00-16:00
Location: S4-208 Center for Mathematics and Theoretical Physics(數學與理論物理中心)
In this talk I am going to give an overview of my previous research from various fields of materials science based on density functional theory calculations. In the first part I will focus on the modification of magnetic properties of metal surfaces due to the adsorption of organic molecules, which in particular results in the formation of small, exchange coupled magnetic units resulting in magnetic hardening of the surface. In the next part I am going to present results obtained from large scale ab initio molecular dynamics simulations of an RTIL electrolyte for next generation Li secondary batteries. The final part will show results obtained from high-throughput calculations of oxide materials covering the entire periodic table in the framework of the so called “delta-DFT” project testing the precision and reproducibility of DFT calculations.