{"id":219,"date":"2025-02-16T11:48:12","date_gmt":"2025-02-16T10:48:12","guid":{"rendered":"https:\/\/atri2.mtf.stuba.sk\/?page_id=219"},"modified":"2025-09-30T12:41:48","modified_gmt":"2025-09-30T10:41:48","slug":"computational-materials-design-research-group","status":"publish","type":"page","link":"https:\/\/atri.mtf.stuba.sk\/?page_id=219&lang=en","title":{"rendered":"Crystal structure modeling"},"content":{"rendered":"\t\t
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Our Research<\/h2>\t\t\t\t<\/div>\n\t\t\t\t
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focuses on atomic-scale modelling of materials using\u00a0Density Functional Theory\u00a0<\/strong>(DFT) based quantum mechanical methods and\u00a0evolutionary algorithms<\/strong>. Our target materials are inorganic\u00a0crystalline solids<\/strong>\u00a0containing 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.<\/p>

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.\u00a0Interplay between electronic and lattice degrees<\/a>\u00a0<\/a>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.<\/p>

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.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t

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The Team<\/h2>\t\t\t\t<\/div>\n\t\t\t\t
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Mariana Derzsi\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0<\/strong>Head of the research group, specializes in crystal chemistry of inorganic solids from ab initio,\u00a0mariana.derzsi@stuba.sk<\/a><\/span><\/p>

Kamil Tok\u00e1r\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0\u00a0<\/strong>Senior researcher, specializes in the computational solid-state physics,\u00a0kamil.tokar@stuba.sk<\/a><\/span><\/p>

Dianka Fabu\u0161ov\u00e1\u00a0 \u00a0 \u00a0 \u00a0<\/strong>PhD student, DFT modelling of palladium oxides,\u00a0diana.fabusova@stuba.sk<\/a><\/span><\/p>

Radovan Bujd\u00e1k\u00a0 \u00a0 \u00a0 \u00a0\u00a0<\/strong>PhD student, DFT modelling of nickel oxides, radovan.bujdak (at) stuba.sk<\/p>

Oto Kohul\u00e1k\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0<\/strong>external member, technical support, oto.kohulak (at) savba.sk<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t

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Past Members<\/h3>\t\t\t\t<\/div>\n\t\t\t\t
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Matej Bez\u00e1k\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0\u00a0<\/strong>internship student in 2024<\/p>

Sankari Sampath\u00a0 \u00a0 \u00a0 \u00a0\u00a0<\/strong>Postdoc in 2019-2021, DFT modelling of novel copper oxides,\u00a0sankari.sampath@stuba.sk<\/a><\/span><\/p>

Mi\u0161ka Ga\u0161p\u00e1rkov\u00e1\u00a0 \u00a0<\/strong>\u00a0\u00a0 M.Sc student 2019-2021, DFT modelling of nickel oxides,\u00a0mi.gasparova@gmail.com<\/a><\/span><\/p>

Matej Uhliar\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0<\/strong>M.Sc student 2019-2021, DFT modelling of silver halides,\u00a0uhliar.matej@gmail.com<\/a><\/span><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t

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\"derzsi\"<\/td>Mariana Derzsi<\/strong>

\u00a0<\/p>

My expertise is atomic-scale modelling and design of novel crystalline matter using DFT based methods. The hallmarks of my research are\u00a0late transition metals<\/a><\/strong>. Among the most exciting discoveries I took part in are compounds based on\u00a0silver(II)<\/strong>\u00a0including\u00a0novel form of nanotube<\/a>,anomalously strong antiferromagnet<\/a>, a\u00a0silver analogue of layered oxocuprate<\/a>s or\u00a0potentially first member of Ag2+<\/sup>-based multiferroic<\/a>. 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\u00a0oxides<\/a>\u00a0and\u00a0halides<\/a>. 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\u00a0lab and research team<\/a>\u00a0in Trnava \u2013 the charming Slovak \u201cparva Roma\u201d \u2013and invite motivated students and young researchers to join us.<\/p><\/td><\/tr>

\"tokar\"<\/td>Kamil Tok\u00e1r<\/strong>

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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.\u00a0In solid state physics I focus on first principles modeling of\u00a0atomic<\/strong>\u00a0vibrations in crystals<\/strong>\u00a0\u2013 phonons, lattice anharmonic properties, optical activity, predicting stability of structures, thermodynamics and phase transitions at various external conditions.\u00a0The 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.<\/p><\/td><\/tr>

\"dids\"<\/td>Diana Fabu\u0161ov\u00e1<\/strong>

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I\u2019m a PhD student in the Progressive Materials and Material Design program at MTF STU. My main research is focused on predicting new crystal structures of novel\u00a0palladium oxides<\/strong>\u00a0using Density Functional Theory (DFT) and evolutionary algorithms. I\u2019m interested in understanding the [Pd-O] binary system and exploring how palladium can form new phases, polymorphs, and binary compounds with oxygen.<\/p><\/td><\/tr>

\"Rado\"<\/td>Radovan Bujd\u00e1k<\/strong>

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I am a Ph.D. student at the Advanced Technologies Research Institute in the field of Progressive Materials and Material Design. My research focuses on utilizing density functional theory and evolutionary algorithms to explore advanced materials. Specifically, I investigate the crystal structure and structure-related properties of novel\u00a0nickel and copper binary oxides<\/strong>.<\/p><\/td><\/tr>

\u00a0<\/td>Oto Kohul\u00e1k<\/strong>

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Oto is a computational solid-state physicist. In\u00a0our group, he deals\u00a0with the hardware\u00a0and software\u00a0problems regarding the implementation and\u00a0applications\u00a0of quantum-mechanical tools and evolutionary\u00a0algorithms (EA)\u00a0for prediction\u00a0of the crystal\u00a0structures. He has been developing computing\u00a0tools\u00a0for automation of\u00a0various computational tasks\u00a0and\u00a0data processing.<\/p><\/td><\/tr>

\"sampath\"<\/td>Sankari Sampath<\/strong>

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Sankari was part of the group as a postdoc researcher funded by a postgraduate program of Slovak University of Technology since 2019 until 2021. Her research at ATRI focused on the DFT modelling of novel copper oxides. Apart from the scientific work, he enjoys painting, photography, writing poetry, and exploring new places.<\/p><\/td><\/tr>

\"gasparkova\"<\/td>Michaela Ga\u0161p\u00e1rkov\u00e1<\/strong>

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Michaela was a member of the Computational Materials Design Research Group since spring 2019 until summer 2021. She joined the group while working on her master thesis as a graduate student of the Materials Engineering program at MFT STU. She focused on DFT modelling of crystal and magnetic structures of poorly characterized nickel (III) oxides and determination of their dynamic and thermodynamic stability.<\/p><\/td><\/tr>

\"uhliar\"<\/td>Matej Uhliar<\/strong>

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Matej was a member of the Computational Materials Design Research Group since spring 2018 until summer 2021. He joined the group while working on his bachelor and master theses as a (under)graduate student of the Materials Engineering program at MFT STU. In his bachelor thesis, he focused on DFT modelling of the chlorine-enriched crystal lattice of silver. In his master thesis, he combined DFT mocelling with evolutionary algorithms to predict novel binary chlorides with varying Ag\/Cl ratios. Outside science, he is an amateur writer of short stories and an instructor of self-defense with application of Asian martial arts. Matej is currently a PhD student of physical chemistry at the FCHPT STU.<\/p><\/td><\/tr>

\"MatejBezak\"<\/td>Matej Bez\u00e1k<\/strong>

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I am a high school student studying the International Advanced Levels curriculum and am really excited to have had the opportunity to be part of a research team at ATRI MTF alongside my studies. During my internship in 2024, I have had hands-on engagement in the quantum mechanical modeling of crystal structures using the Density Functional Theory method, while also learning to use the program VESTA for crystal structure visualization and conducting smaller research on the categorization of peroxides and superoxides. I am excited to have published a record of my research journey so far, and I am looking forward to the future projects that await me.<\/p><\/td><\/tr><\/tbody><\/table>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t

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The Lab and Funding<\/h2>\t\t\t\t<\/div>\n\t\t\t\t
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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.<\/p>