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Local structure determination in functional materials from x-ray absorption spectra
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Principal Investigator: A. Kuzmins

Project duration in years: 4 (2013-2016)

Latvian Science Council Grant No.187/2012

The knowledge of atomic structure is crucial to understand physical and chemical properties of any functional material. Synchrotron radiation x-ray absorption spectroscopy is a powerful and versatile experimental technique, providing information on the local atomic and electronic structure around an atom of a particular type, and is well adapted to study complex compounds with different degree of structure ordering. X-ray absorption spectra (XAS) contain information on many-atom distribution functions, whose determination is challenging and far from trivial task. We propose to develop a complex modeling approach which will allow extracting structural information from XAS using quantum mechanics-classical Molecular Dynamics or reverse Monte Carlo techniques. The method will be applied to study a family of functional materials as tungstates and molybdates, allowing a better understanding of complex phenomena as multiferroelectricity, magnetic ordering, metal-insulator transitions, etc.