1. Correlated Electron Materials for Thermoelectric Applications:
A Computational DFT+DMFT Approach
Kristjan Haule, Rutgers University
The dream of accelerating the discovery of materials with useful properties using computation and theory is quite old, but actual implementations of this idea are recent. A combination of Dynamical Mean Field Theory and Local Density Approximation (LDA+DMFT) allows abinitio modeling of correlated solids. It connect the atomic positions with the physical observables using very little information from experiment, and therefore it has the potential to accelerate material discovery.
The process of rational material design is sketched below. It starts with qualitative idea, followed by first principles calculation, and is tested in experiment. The new generation of such abinitio LDA+DMFT method was developed by support of this grant. In particular, we developed optimal projectors for implementation of LDA+DMFT in full potential electronic structure methods ( Wien2K ). Other notable results supported by this grant include:
Implementation of module for computation of nuclear form factor from first principles within LDA+DMFT.
Implementation of the module for computation of thermoelectric properties within LDA+DMFT.
Test of thermoelectric module on promising thermoelectric materials FeAs2 and FeSb2 (middle plot).
Generalization of the LDA+DMFT to super and nano structures (right plot)‏