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Computational and experimental design of advanced materials with new functionalities, project No. CZ.02.1.01/0.0/0.0/15.003/0000358, OP RDE 02_15_003 “Excellent Research Teams”

What is the objective of the project?

The general objective of the Centre is to move towards greater internationalization of research efforts that ensure high quality knowledge base by combining computational and experimental methods in the context of Materials Research. This in turn will enable new application concepts and technical solutions used primarily with the application efforts with local industrial and cooperating partners.  Partial goals of the project are:

i) To establish a new research team of 16 people with involvement of foreign researchers with corresponding competence connected with a defined research agenda and to involve new employees in conjunction with the existing experts from the Centre team. The key is balance and the involvement of experienced professionals (at least position R3) and the involvement of young researchers. Another key aspect of this objective is the experience of foreign researchers and their contacts with partner institutions abroad.

ii) Ensure the development of two international strategic co-operations that are directly focused on theoretical and experimental research of new materials. In addition, these international partners are also closely associated with the hired key foreign researchers, primarily with a view to share infrastructure and develop joint research projects within H2020.

iii) From the current instrumentation to detach such capacity that will be directly useful for priority research areas of the new team and also acquire complementary instrumentation and computational capacity for combined experimental and theoretical work team.

List of activities:

- Further development of research on silicon based nanocrystals and multilayers.

- Preparation and characterization of optical properties of TCO’s, e.g. SnO2, TiO2 and ZnO, and systematic theoretical and experimental studies of the effects of doping TCO by Al, Ga, In, Sn with emphasis on their optical properties.

- Theoretical and experimental studies of electronic structure of perovskite materials (BaTiO3, SrTiO3, ZnTiO3) which will be functionalized by magnetic dopants, e.g. Ni, Co, Mn, Cr, Nb. Experimental studies will rely primarily on the ARPES.

- Characterization of structure and photo-physical properties of TiO2 and Nb3O7(OH) superstructures for photoelectrodes and photocatalysis of water. Calculations of energetic parameters and prediction of photoactivity of new materials.

- Study of electronic ground state properties of oxonitroaluminosilicates, nitrosilicates and new technologically promising materials (like e.g. Sr[LaAl3N4]). Detailed study of Eu and Ce dopants on their electronic structur

- Study of exited state and Stokes shift within ab-initio calculations in combination with newly developed many-body techniques like e.g. GW and DMFT. Study of phonons and spin-orbit coupling effects on the absorption and emission properties.

- Experimental study of these materials by optical spectroscopies, XPS and ARPES in their ground as well as excited state.

- Prediction of spin polarization of surface resonances on surfaces of half metallic Heusler alloys (as for example Co2MnSi). We will study possible manipulations of this high spin polarization, by the interfacing Heusler alloys with thin films (e.g. by deposition of Ag or Fe on Co2MnSi) and nanostructures.

- Grow of thin films of heavy elements like e.g. Bi on the ferroelectric surfaces of perovskites. Prediction of their topological properties and its characterization by means of spin resolved photoemission. Switching the ferroelectric polarization and spin textures and its possible use for spin transport will be studied. These studies will be extended also on 3D materials like e.g. GeTe and diluted magnetic semiconductors Ge1-xMnxTe, which shows interesting combination of feroelectricity and bulk Rashba effect. These materials will be in the future possibly technologically used as spin transistors.

- Further studies of new topological insulators e.g. (Bi2Se3 a Bi2Te3) and their doping by magnetic atoms.

- Nanomechanical simulations of flexoelectric effect in ferroelectric materials (studied in WP1). Elastic parameters and stress tensor will be obtained by ab initio calculations for nanostructures, surfaces and alloys.