FWF - Thermangas - Thermoelectricity in Manganese Arsenides

Project: Research project


Strongly correlated materials are on the forefront of fundamental research in condensed matter theory because of their fascinating and unique properties. Examples are heavy electron masses in actinide compounds, colossal magnetoresistance, or high-temperature superconductivity. These effects arise due to the strong interaction between electrons, rendering single-particle descriptions impossible. They show up in peculiar transport behavior, such as large thermopower and magnetoresistance, or non-Fermi liquid transport properties, well-known features of many correlated systems.
The main objective of this project is a deeper understanding of the thermoelectric properties of manganese-based compounds that crystallize in the same structure as the iron-based pnictide superconductors and are, hence, qualitatively distinct from the better known manganese perovskites. Here, lacking large crystal-field splitting as compared to perovskites, the multi-orbital physics is qualitatively different. LaOMnAs for example, doped with charge carriers, shows an enormous Seebeck effect of 0.24 mV/K. Further estimates give power factors that are as high or even higher than for thermoelectric semiconductors. Understanding the magnetic ground state in those systems is also of big importance, because they determine largely the Fermi surface. There are lots of open questions, in particular why systems like LaOMnAs and BaMn2As2 show different magnetic ordering patterns and why the ordering temperatures differ by a factor of two.
In addition to the academic interest this has also impact on technological developments. In times of climate change and increasing prices of energy, its saving and alternative source of energy production are a very active and important research field. Understanding the transport properties of these materials will give us the possibility to apply the fundamental principles for materials design.
For the practical calculations one needs highly accurate numerical methods. In recent years the combination of ab-initio methods with the Dynamical Mean-Field Theory was very successful in the description of strongly-correlated systems. The development of continuous-time Monte Carlo techniques brought a further revolution in the applicability of this method, because previously unthought-of parameter and temperature regimes became accessible. However, for the precise calculation of total energies and transport integrals the accuracy, in particular for multi-orbital systems, is still very difficult to achieve. Therefore, part of this project also aims on further development of the methodology. We will adopt the Variational Cluster Approach for a better description of total energies, and in collaboration with international partners, we will work on new developments for an efficient treatment of SU(2)-invariant interactions. This will allow a precise description of the low-energy features of the correlated systems.
Effective start/end date1/04/1431/03/17