CAREER: Optical and Photoemission Spectroscopy of Bulk and Interfaces of Correlated Materials

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TECHNICAL SUMMARY:This CAREER award supports theoretical and computational research and education seeking to predict the properties of new materials where strong electronic correlations play an important role. There is a firm understanding of simple materials such as noble metals and semiconductors and many of their properties can be predicted by electronic structure methods based on Density Functional Theory. In materials with partially occupied d and f shells, strong Coulomb repulsion tends to localize electrons leading to unusual phenomena such as high temperature superconductivity, colossal magnetoresistance, anomalous optical and dc conductivities and large thermoelectric coefficients. These phenomena result from collective correlated behavior of electrons and are not captured by present day electronic structure methods. The sensitivity of strongly correlated materials to small changes in control parameters resulting in large responses makes their study challenging, and the prospects for their application particularly exciting.The PI will focus on connecting experiments on correlated electron materials with theoretical modeling using many-body computational methods combined with Density Functional Theory. Encouraged by recent advances in many-body methods, such as Dynamical Mean Field Theory and its cluster extensions, the PI aims to develop ab initio computational methods to compute various spectroscopies including optical spectroscopy, transport properties and photoemission spectroscopy of strongly correlated materials. The PI will develop new algorithms and computational tools to study the competition between the Kondo effect and magnetism, and the interplay between magnetism and superconductivity at finite temperature. These methods will be enhanced to study correlation effects at interfaces of strongly correlated materials, for example an interface of a Mott insulator and a ferroelectric.This project will promote teaching, training and learning via intensive integration of undergraduate and graduate students into the research effort. The PI will develop a graduate and undergraduate course on computational physics as well as yearly two-week summer research programs for high school students. Materials from course development will be made available to the broader community through the internet and a book ?Computational Methods and Simulations in Condensed Matter Physics? being written by the PI. The summer research program will bring high-school students into today's world of materials science and engineering with special emphasis on targeting students who are members of traditionally underrepresented groups in science. This outreach effort aims to nurture an appreciation of modern computational materials science in high-school and undergraduate classrooms with a view towards creating a more scientifically literate general public.NON-TECHNICAL SUMMARY:This CAREER award supports theoretical and computational research and education that will develop new theoretical and computational tools to predict properties of complex materials and new artificially structured materials. The research focuses on a class of materials in which electrons interact strongly with each other giving rise to correlations in their motions and unusual properties that lie outside the standard textbook paradigms. The PI?s approach builds on the successes of current powerful theories, like density functional theory, and adds advances from the quantum mechanical theory of systems containing many particles. The hybrid approach is more powerful than either approach alone and will be used to study complex materials, many displaying a fierce competition at the level of electrons to become magnets, unusual insulators, superconductors, and more. The research contributes to the discovery of new materials with unusual properties that illuminate the fundamental nature of materials and matter and that may form the foundations of future technologies. The research may be important step toward being able to design new materials with desired properties using computers and starting only from knowledge of the identity of the constituent atoms. Computational approaches will be implemented to allow materials exploration by non-experts and will be made freely available to the Internet community. This project will promote teaching, training and learning via intensive integration of undergraduate and graduate students into the research effort. The PI will develop a graduate and undergraduate course on computational physics as well as yearly two-week summer research programs for high school students. Materials from course development will be made available to the broader community through the internet and a book ?Computational Methods and Simulations in Condensed Matter Physics? being written by the PI. The summer research program will bring high-school students into today's world of materials science and engineering with special emphasis on targeting students who are members of traditionally underrepresented groups in science. This outreach effort aims to nurture an appreciation of modern computational materials science in high-school and undergraduate classrooms with a view towards creating a more scientifically literate general public.