{"id":911,"date":"2025-10-27T17:11:35","date_gmt":"2025-10-27T16:11:35","guid":{"rendered":"https:\/\/atri2.mtf.stuba.sk\/?page_id=911"},"modified":"2025-10-27T17:11:35","modified_gmt":"2025-10-27T16:11:35","slug":"modelovanie-krystalovej-struktury","status":"publish","type":"page","link":"https:\/\/atri.mtf.stuba.sk\/?page_id=911","title":{"rendered":"Modelovanie kry\u0161t\u00e1lovej \u0161trukt\u00fary"},"content":{"rendered":"\t\t
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N\u00e1\u0161 v\u00fdskum<\/h2>\t\t\t\t<\/div>\n\t\t\t\t
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sa zameriava na modelovanie materi\u00e1lov v at\u00f3movom meradle pomocou kvantovo-mechanick\u00fdch met\u00f3d zalo\u017een\u00fdch na te\u00f3rii funkcion\u00e1lu hustoty (DFT) a evolu\u010dn\u00fdch algoritmov. Na\u0161e cie\u013eov\u00e9 materi\u00e1ly s\u00fa anorganick\u00e9 kry\u0161talick\u00e9 tuh\u00e9 l\u00e1tky obsahuj\u00face prechodn\u00e9 kovy. Zameriavame sa na sk\u00famanie kry\u0161t\u00e1lovej ch\u00e9mie a fyziky menej be\u017en\u00fdch alebo doteraz nezn\u00e1mych stechiometri\u00ed v pevnom stave a na\u0161\u00edm cie\u013eom je odhali\u0165 ich potenci\u00e1l ako nov\u00fdch funk\u010dn\u00fdch objemov\u00fdch a nanomateri\u00e1lov.<\/p>

Na ceste k nov\u00fdm funk\u010dn\u00fdm materi\u00e1lom predstavuj\u00fa prechodn\u00e9 kovy vysoko atrakt\u00edvne z\u00e1kladn\u00e9 stavebn\u00e9 bloky v\u010faka otvorenej d-vrstve, ktor\u00e1 pon\u00faka bohat\u00e9 mo\u017enosti experimentovania s elektronick\u00fdmi stup\u0148ami vo\u013enosti v ich zl\u00fa\u010denin\u00e1ch. Vz\u00e1jomn\u00e9 p\u00f4sobenie medzi elektronick\u00fdmi a mrie\u017ekov\u00fdmi stup\u0148ami je z\u00e1kladom ich vlastnost\u00ed a \u0161truktur\u00e1lnej rozmanitosti. Fascinuj\u00facimi a technologicky mimoriadne u\u017eito\u010dn\u00fdmi pr\u00edkladmi zl\u00fa\u010den\u00edn prechodn\u00fdch kovov s\u00fa bin\u00e1rne oxidy. Zatia\u013e \u010do u ran\u00fdch prechodn\u00fdch kovov sa pozoruje mno\u017estvo f\u00e1z a bohat\u00fd polymorfizmus, neskor\u00e9 prechodn\u00e9 kovy predstavuj\u00fa ove\u013ea menej presk\u00faman\u00fa oblas\u0165. T\u00e1to oblas\u0165 vytv\u00e1ra priestor pre n\u00e1\u0161 v\u00fdskumn\u00fd program.<\/p>

Na\u0161imi prv\u00fdmi cie\u013eov\u00fdmi prvkami s\u00fa nikel, pal\u00e1dium, me\u010f a striebro. Existuje nieko\u013eko jednoduch\u00fdch oxidov\u00fdch a halogenidov\u00fdch f\u00e1z t\u00fdchto prvkov a v\u0161etky s\u00fa intenz\u00edvne technologicky vyu\u017e\u00edvan\u00e9. V s\u00fa\u010dasnosti h\u013ead\u00e1me nov\u00e9 oxidov\u00e9 a halogenidov\u00e9 f\u00e1zy t\u00fdchto kovov.<\/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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\n\t\t\t\n\t\t\t\t\t\t<\/span>\n\t\t<\/div>\n\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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T\u00edm<\/h2>\t\t\t\t<\/div>\n\t\t\t\t
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Mariana Derzsi\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 <\/strong>Ved\u00faci v\u00fdskumnej skupiny, \u0161pecializuje sa na kry\u0161t\u00e1lov\u00fa ch\u00e9miu anorganick\u00fdch pevn\u00fdch l\u00e1tok z ab initio,\u00a0mariana.derzsi@stuba.sk<\/a><\/span><\/p>

Kamil Tok\u00e1r\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 <\/strong>Vedeck\u00fd pracovn\u00edk, \u0161pecializuje sa na v\u00fdpo\u010dtov\u00fa fyziku tuh\u00fdch l\u00e1tok,\u00a0kamil.tokar@stuba.sk<\/a><\/span><\/p>

Dianka Fabu\u0161ov\u00e1\u00a0 \u00a0 \u00a0 <\/strong>Doktorandka, DFT modelovanie oxidov pal\u00e1dia, diana.fabusova@stuba.sk<\/a><\/span><\/p>

Radovan Bujd\u00e1k\u00a0 \u00a0 \u00a0 <\/strong>Doktorand, DFT modelovanie oxidov niklu, radovan.bujdak (at) stuba.sk<\/p>

Oto Kohul\u00e1k\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 <\/strong>extern\u00fd \u010dlen, technick\u00e1 podpora, oto.kohulak (at) savba.sk<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t

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B\u00fdval\u00ed \u010dlenovia<\/h3>\t\t\t\t<\/div>\n\t\t\t\t
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Matej Bez\u00e1k\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 <\/strong>\u0161tudent na st\u00e1\u017ei v roku 2024<\/p>

Sankari Sampath\u00a0 \u00a0 \u00a0 <\/strong>Postdoktorand v rokoch 2019\u20132021, DFT modelovanie nov\u00fdch oxidov medi,\u00a0sankari.sampath@stuba.sk<\/a><\/span><\/p>

Mi\u0161ka Ga\u0161p\u00e1rkov\u00e1\u00a0 \u00a0<\/strong>\u00a0 \u0160tudent magistersk\u00e9ho \u0161t\u00fadia 2019-2021, DFT modelovanie oxidov niklu, mi.gasparova@gmail.com<\/a><\/span><\/p>

Matej Uhliar\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 <\/strong>\u0160tudent magistersk\u00e9ho \u0161t\u00fadia 2019-2021, DFT modelovanie halogenidov striebra,\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>

\u00a0<\/p>

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>

\u00a0<\/p>

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>

\u00a0<\/p>

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>

\u00a0<\/p>

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>

\u00a0<\/p>

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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Laborat\u00f3rium a financovanie<\/h2>\t\t\t\t<\/div>\n\t\t\t\t
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Laborat\u00f3rium bolo zalo\u017een\u00e9 v roku 2018 v\u010faka grantu na n\u00e1vrat do vlasti, ktor\u00fd Marianovi Derzsimu udelilo Ministerstvo \u0161kolstva, vedy, v\u00fdskumu a \u0161portu Slovenskej republiky. \u010eal\u0161ie financovanie \u013eudsk\u00fdch zdrojov bolo Derzsimu udelen\u00e9 Slovenskou technickou univerzitou na dvojro\u010dn\u00e9 postdoktorandsk\u00e9 \u0161t\u00fadium. Podarilo sa n\u00e1m tie\u017e z\u00edska\u0165 finan\u010dn\u00e9 prostriedky na dva v\u00fdskumn\u00e9 projekty od slovenskej agent\u00fary pre v\u00fdskum a v\u00fdvoj APVV a Vedeckej grantovej agent\u00fary Ministerstva \u0161kolstva, vedy, v\u00fdskumu a \u0161portu Slovenskej republiky VEGA.<\/p>