This award supports theoretical and computational research to improve the first-principles-based theoretical description of strongly correlated materials through the incorporation of quantum many-body theory methods like dynamical mean field theory and to investigate properties, ordered states, and associated phenomena of strongly correlated materials. The PI will develop many-body concepts analytical methods and computational techniques to investigate the properties of correlated metals insulators and superconductors. The PI will study the physical properties of Hunds metals such as the iron pnictides and chalcogenides. All these materials are "bad metals" at high temperatures. The PI will develop a theory of transport in a regime where materials are not well described by Fermi liquid theory. The PI will investigate the unusual thermoelectric properties of correlated insulators such as iron silicide and antimonide, in and out of equilibrium. In the long term, the PI envisions the construction of a framework for predicting and understanding the physical properties of correlated materials, building on the successes of the Dynamical Mean Field Theory. This framework would enable the computational design of materials with strongly correlated electron systems, starting from first principles.
The PI plans to develop an interactive website which will serve as an archive of computationally intensive results for various materials.
NONTECHNICAL SUMMARY
This award supports theoretical and computational research to improve materials-specific theoretical descriptions of materials in which electrons strongly interact with each other leading to strong correlations in electronic motion and unusual materials property and phenomena. Modern solid-state physics explains the physical properties of numerous materials, such as traditional metals, semiconductors, and insulators which provide the basis of our modern technological society. But materials with electrons derived from d- and f-electron shells tend to fall outside the scope of this theory and have remarkable properties. Examples include: iron pnictide materials which exhibit high temperature superconductivity where electrons flow in the absence of resistance, and iron silicide and iron antimonide which exhibit exceptionally large thermoelectricity where large temperature differences develop at different areas of the material when an electric field is applied. The PI will develop concepts, techniques, and computational tools to describe this class of materials and elucidate the origin of their remarkable properties
The PI plans to develop an interactive website which will serve as an archive of computationally intensive results for various materials.
