Correlated Electronic Structure
For many materials with 3d, 4f or 5f valence electrons the standard computational approach based on density-functional theory (DFT) in local or semi-local approximations fails. In the last decade the state-of-the-art technique to study these systems has become the combination between dynamical mean-field theory (DMFT) and DFT, which is usually addressed as DFT+DMFT. At the Materials Theory Division we have developed our own DFT+DMFT implementation in the full-potential linearized muffin-tin orbital (FP-LMTO) method RSPt. We have used this powerful and flexible code to investigate the electronic structure of several systems, ranging from the late transition metals to their oxides, from dilute magnetic semiconductors to the whole series of the lanthanides.
This project is sponsored by VR, eSSENCE, STANDUPP, and KAW Foundation.
A diagram for the synthetic antiferromagnet Fe3/Cr4/Fe3
Dynamical structure factor S(q,w)
Correlated Electronic Structures