Esmaspäeval, 17. dets. 2018 kell 14.15 toimub Physicumis, W.Ostwaldi 1, seminariruumis D312
Laserspektroskoopia seminar No 265
Esinevad Dr Aleksandr Pishtshev ja Dr Evgenii Strugovshchikov, Füüsika Instituut, Tartu Ülikool
Development of new functionality via variation of covalency: modeling and simulations of structure-property relationships
Over the past decade, state-of-the art computer-based research techniques have been successfully applied
in various actual problems of physics and chemistry of solids. This allowed one to develop and realize
atomic-level reliable simulations of structure and composition-structure-property relationships. In the presentation, we will focus on how the interplay of chemical interactions governs chemical and structural transformations in a bulk material. The unique role of symmetry enabling to form the bridge between micro- and macroscales will be considered. Several examples on modeling functionality in terms of oxydation, hydration or defects formation will be discussed. Overview of our theoretical work on charge-transfer, charge-ordering and cooperative charge-localization effects in such mixed-anion compounds as oxyhydrides will be given.
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