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SUMMARY:From Crystal Structure Prediction to Experimental Exploration of M
 etastable Oxides and Halides
DTSTART:20260729T090000Z
DTEND:20260729T100000Z
DTSTAMP:20260727T053000Z
UID:indico-event-1898@indico.dfa.unipd.it
DESCRIPTION:Speakers: Mariana Derzsi (Slovak University of Technology in B
 ratislava\, Faculty of Materials Science and Technology in Trnava\, Advanc
 ed Technologies Research Institute\, Trnava\, Slovakia)\n\nSpeaker: dr ha
 b Mariana DerzsiSlovak University of Technology in BratislavaFaculty of Ma
 terials Science and Technology in TrnavaAdvanced Technologies Research Ins
 titute\, Trnava\, SlovakiaTitle:   From Crystal Structure Prediction to 
 Experimental Exploration of Metastable Oxides and HalidesAbstract:The disc
 overy of new inorganic materials increasingly relies on combining predicti
 ve computational methods with targeted experimental research. In this semi
 nar\, I will present our approach to the discovery of metastable oxides an
 d halides based on crystal structure prediction and first-principles calcu
 lations. The first part of the seminar will focus on the computational fra
 mework developed to identify previously unexplored compounds\, evaluate th
 eir stability\, and prioritize promising candidates for experimental inves
 tigation.The second part will present our first experimental efforts towar
 ds exploring selected computational predictions through non-equilibrium th
 in-film synthesis using reactive magnetron sputtering and ion implantation
 . Current work focuses on PdOx and CuOx thin films grown on both crystalli
 ne and amorphous substrates and characterized primarily by grazing-inciden
 ce X-ray diffraction (GIXRD) and Raman spectroscopy. Rather than presentin
 g definitive conclusions\, this part of the seminar aims to share the ques
 tions that have emerged during the interpretation of these materials and t
 o stimulate discussion on experimental strategies and advanced characteriz
 ation approaches that could help deepen our understanding of metastable t
 hin-film systems and guide future collaborative research.\n \n \n \n \
 n\nhttps://indico.dfa.unipd.it/event/1898/
LOCATION:1/1-2 - Aula "C. Voci" (Dipartimento di Fisica e Astronomia - Edi
 ficio Marzolo)
URL:https://indico.dfa.unipd.it/event/1898/
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