Computational Materials Design Research Group

CMDL 

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.

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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

derzsiMy expertise is atomic-scale modelling and design of novel crystalline matter using DFT based methods. The hallmarks of my research are late transition metals. Among the most exciting discoveries I took part in are compounds based on silver(II) including novel form of nanotube,anomalously strong antiferromagnet, a silver analogue of layered oxocuprates or potentially first member of Ag2+-based multiferroic. In my on-going projects, my goal is to explore along similar lines a hidden potential of other fascinating late-transition metals starting with simple binary oxides and halides. Very little is known about structural diversity and properties of these systems in comparison to their intensively technologically exploited earlier-transition counterparts. Much is yet to be discovered and a very exciting journey is ahead of us. I am recently enjoining this journey with my newly created lab and research team in Trnava – the charming Slovak "parva Roma" –and invite motivated students and young researchers to join us.

 

Kamil Tokár 

tokar

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

sampathI always find it interesting and challenging to work at the microscopic scale as it has hidden hints to the macroscopic world. I am part of this team as a postdoc researcher since 2019 and I acknowledge my sincere gratitude to postdoc research fellow funding program of Slovak University of Technology. My main area of research is in material science, specifically in Ab-initio Density Functional Theory modelling of materials. My previous research mainly involves the mechanical properties of materials that includes structural stability, interstitial, substitutional and point defects, coherent and semi-coherent interfaces, gamma surface, tensile test, solution enthalpy, segregation energies, cleavage energies and fracture strength. My current research at ATRI focuses on DFT mapping of novel copper oxides. As copper oxides are promising materials in various fields due to their remarkable properties and due to large versatility of applications, abundance and low cost, makes these oxides highly attractive for further exploration. In this project, I learn a lot about structural, material and theoretical chemistry, about magnetic interactions and their interplay with lattice. Apart from the scientific work, I enjoy painting, photography, writing poetry and love to explore new places and enjoy learning new things. To add on, I find a great pleasure in knowing and learning Slovak culture, food and language.
 

Michaela Gašpárková

gasparkovaI am a graduate student of Materials Engineering program at MFT STU and a member of the Computational Materials Design Research Group since Spring 2018. I have joined the group while working on my master thesis, in which I focused on DFT-based design of models of the crystal and magnetic structures of the poorly known nickel oxides and determination of their dynamic and thermodynamic stability. Thanks to this project I had the opportunity to enter the world of atoms in materials and learn how the interactions between atoms govern their macroscopic properties. 

Matej Uhliar

uhliarI am a graduate student of Materials Engineering program at MFT STU and a member of the Computational Materials Design Research Group since Spring 2018. My scientific interests lay in field of crystal chemistry, which I study to understand the relationships between crystal structure and properties in solids and the conditions for their formation and stability. In my ongoing research project, I use Density Functional Theory methods and evolutionary algorithms for predicting crystal structures of new silver chloride phases. I gained my first experience with crystal chemistry and DFT modelling through my work on my bachelor thesis Modelling of chlorine enriched crystal lattice of silver. I am currently applying evolutionary algorithms to predict chlorine substituted Ag-F phases. Outside science I am an amateur writer of short stories and practitioner of Asian martial arts. I have a passion for telling fantasy stories and recently I have started polishing my skills as a writer. I am also an instructor of self-defense with application of Asian martial arts.

 

Diana Fabušová

fabusI am a student of Materials Engineering program at MTF STU and a member of this research team since July 2019. My task is to search for novel palladium oxide phases with use of Density Functional Theory method. Recently, I have been exploring possible crystal structures of a palladium(IV) oxide, which is also the subject of my bachelor thesis. The motivation of my work is that palladium is an important catalyst in many catalytic reactions. Large catalytic activity is being attributed also to its possible oxides. These oxides are however poorly understood. My research will help in their better characterization, which will be of a great benefit for the exploration of technological potential of palladium and the entire platinum group. Besides this activity, I am also a member of the Academic Senate of the Faculty of Materials Science and Technology STU, an organizer of the annual chess tournament and a member of the university club Amos. 

 

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.

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Our vision of a simple desktop computer ( funded by Homecoming grant).

COLABORATION:

ionDepartment 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.

 

 LTNFM  Laboratory of Technology of Novel Functional Materials (Warsaw Uni.)

ifj logo 1   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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Advanced Technologies Research Institute
Faculty of Materials Science and Technology in Trnava
Slovak University of Technology in Bratislava
Jána Bottu 8857/25
917 24 Trnava
GPS:  48.37088 17.572509

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