Density Functional Theory; electronic structure calculations; thermodynamic stability; phase segregation
Topic 6 – Innovative approaches for analysing raw materials value chains
With quantummechanical calculations we can provide atomistic insight into electronic, optical, mechanical, magnetic and thermodynamic properties of materials. This includes thermodynamic stability or phase separation.
Our calculations should be considered as complementary to physical experiments, in particular in situations were experiments are difficult or dangerous.
The University of Antwerp is a highly-research driven university. Department of Physics is part of the Faculty of Science.
