PEOPLE

Research Summary:

My main research interests concern with modelling of materials properties on microscopic level and understanding the effect of defects and defect-related processes on them. In particular, I develop models of realistic surfaces and interfaces containing structural and chemical defects and study mechanisms of chemical reactions, electronic excitations and photo-induced processes, electron and hole transfer and charge trapping at defects and specific lattice sites at ab initio level. Recently I started to work on electronic properties of a novel sub-nanoporous material 12CaO - 7Al2O3 (C12A7). A rather complex structure of this material is responsible for its unusual properties. For example, C12A7 can be reversibly converted from an insulator to transparent conductor. Moreover, its framework can host anion species, such as Au-, O22-, and electrons at large concentrations of up to 1021 cm-3, which makes C12A7 a convenient playground for studies of negative species that are unstable in other situations.

Keywords:

Oxide Materials, Oxide Surfaces, Embedded-Cluster Techniques, Oxide Surfaces

Group: