- Departments / Centres
We in our group, use a combination of first-principles and phenomenological theoretical techniques to study the fundamental physics of novel materials that have potential technological importance. Projects combine development of new theoretical methods, application of the methods to existing materials, design of new materials with specific functionalities and subsequent synthesis of the “designer materials”. Specific materials classes of interest we investigate are:
DFT and Mean field studies:
Functional complex oxides exhibit a wealth of phenomena that are of great fundamental scientific interest, but are also very attractive for future technological applications. While many of these aspects can be studied using established first principles methods based on density functional theory, the commonly used approximations to DFT fail in certain cases where the electron-electron interaction leads to pronounced "correlation" effects. In particular, this is often the case for materials close to metal-insulator transitions.
For such cases, the combination of density functional theory with dynamical mean-field theory, the so-called DFT+DMFT approach, holds great promise. We are using this approach to study a variety of perovskite transition metal oxides, including manganites, vanadates, and nickelates.