OUR RESEARCH:
focuses on atomic-scale modelling of materials using Density Functional Theory (DFT) based quantum mechanical methods and evolutionary algorithms. Our target materials are inorganic crystalline solids containing transitional metals. We focus on exploring crystal chemistry and physics of less common or yet unknown stoichiometries in solid state and our aim is to uncover their potential as novel functional bulk and nano materials.
On the road towards new functional materials, transition metal species represent highly attractive elementary building blocks due the opened d shell, which offers rich possibilities to play with electronic degrees of freedom in their compounds. Interplay between electronic and lattice degrees is in the very hard of their properties and structural diversity. Fascinating and technologically extremally useful examples of transition metal compounds are binary oxides. However, while numerous phases and rich polymorphism is observed for the early transition metals, the late ones represent much less researched territory. This territory sets the stage for our research program.
Our first target elements are nickel, palladium, copper and silver. There are few simple oxide and halides phases of these elements and all are intensively technologically exploited. We are currently searching for novel oxide and halide phases of these metals.
THE TEAM:
Mariana Derzsi Head of the research group, specializes in crystal chemistry of inorganic solids from ab initio, This email address is being protected from spambots. You need JavaScript enabled to view it.
Kamil Tokár Senior researcher, specializes in the computational solid-state physics, This email address is being protected from spambots. You need JavaScript enabled to view it.
Sankari Sampath Postdoc, DFT modelling of novel copper oxides, This email address is being protected from spambots. You need JavaScript enabled to view it.
Miška Gašpárková M.Sc student, DFT modelling of nickel oxides, This email address is being protected from spambots. You need JavaScript enabled to view it.
Matej Uhliar M.Sc student, DFT modelling of silver halides, This email address is being protected from spambots. You need JavaScript enabled to view it.
Dianka Fabušová B.Sc student, DFT modelling of palladium oxides, This email address is being protected from spambots. You need JavaScript enabled to view it.
Mariana Derzsi
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Kamil Tokár ![]() My passion is physics and my specialization ranges from computational physics of solids to nanomaterials. It is also partially connected to quantum chemistry of organic soft matter. In solid state physics I focus on first principles modeling of atomic vibrations in crystals – phonons, lattice anharmonic properties, optical activity, predicting stability of structures, thermodynamics and phase transitions at various external conditions. The very exciting feature of such type of research is that real world materials can be described by pure theoretical concepts and cheaper numerical computer-based approaches without realization of expensive laboratory experiments. |
Sankari Sampath ![]() |
Michaela Gašpárková ![]() |
Matej Uhliar
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Diana Fabušová
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THE LAB AND FUNDING:
The laboratory was founded in 2018 thanks to the homecoming grant of Mariana Derzsi granted by The Ministry of Education, Science, Research and Sport of the Slovak Republic. Further HR funding was granted to Derzsi by Slovak University of Technology for a 2-year postoc associate. We were also successful in obtaining funds for two research projects from the Slovak research and developments agency APVV and Scientific Grant Agency of the Ministry of Education, Science, Research and Sport of the Slovak Republic VEGA.
• Homecoming grant Predictive modelling of novel functional materials for technological applications, The Ministry of Education, Science, Research and Sport of the Slovak Republic, 2018-2019 (97 420 EUR)
• Research project „Phase2phase” – interface for calculation of mechanical stability of crystals from first principles, Slovak University of Technology Postdoc Fund, 2019-2021
• Research project Quest for novel inorganic compounds with nickel, palladium, copper and silver by DFT modelling and ion beam synthesis, Slovak research and developments agency APVV, project no. • APVV-18-0168, 2019-2023 (158 621 EUR)
• Computational design of novel functional materials, and Scientific Grant Agency of the Ministry of Education, Science, Research and Sport of the Slovak Republic VEGA, project no. 1/0223/19, 2019-2022 (3 184,10 EUR)
The research activities of the group are partially supported by the European Regional Development Fund, Research and Innovation Operational Programme, project „Scientific and Research Centre of Excellence SlovakION for Material and Interdisciplinary Research“, number ITMS2014+: 313011W085.
Our vision of a simple desktop computer ( funded by Homecoming grant).
COLABORATION:
Department of ion-beam technologies is situated in our home ATRI institute in Trnava. Our goal is to combine the computational modelling with ion beam synthesis methods towards discovery and characterization of new functional materials.
Laboratory of Technology of Novel Functional Materials (Warsaw Uni.)
Department of Computational Materials Research (Polish Academy of Science, Cracow)
OUTREACH:
We care about communication of our research to the public and building of general scientific awareness. During our short existence we have communicated our research via various mass TV, radio and printed media including live on-air shows.
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