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Electronic structure and magnetic properties of strongly correlated transition metal materials


Materials with strong electronic Coulomb interactions are of great interest for industrial and technological applications due to their unusual properties, e.g. metal-insulator transitions, exotic magnetic properties etc.

The overall subject of the present research project is:
(1) to study the magnetic and electronic properties of strongly correlated materials from first principles and
(2) the development/improvement of the numerical and analytical tools for their description.

The project aims at bridging the existing gap between model calculations and electronic structure calculations for real compounds. The recently developed dynamical mean field theory (DMFT) in combination with density functional theory within the local density approximation (LDA) is a key method, which will be used throughout the project. DMFT includes the local aspects of electronic correlations in a fully dynamical manner and allows for a quantitative determination of the phase diagram and excited state properties. Very recently, a non-local extension (cluster-DMFT) scheme has also been developed. Using these techniques, the magnetic and electronic properties of transition metal oxides will be studied.

Specific applications concern Mott-insulating titanates and vanadium oxides, in particular VO2, which exhibits a temperature-induced metal-insulator transition of mixed Peierls-Mott-Hubbard character. We will further develop the method towards technologically important applications such as electrically conductive heterostructures. From these cutting edge electronic structure calculations we will obtain insights into the physics of strongly correlated compounds and contribute to paving the way towards materials design with potential applications in nanoelectronics.

Call for proposal

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