Heike Herper

My research focus is currently on the investigation of magnetic materials reaching from bulk to molecules deposited on metals aiming to identify new candidates for applications. One goal is to find non hazardous replacement materials for existing permanent magnets. This is part of a recently granted EU project (NOVAMAG). Another part of my research is dedicated to rare earth materials and the design of an electronic strucutre database. The computational investigations are based on density functional theory (DFT) using a number of different codes and approximations. In order to cover finite temperature effects the DFT calculations are combined with Monte Carlo simulations.