From Crystal Structure Prediction to Experimental Exploration of Metastable Oxides and Halides

by Dr Mariana Derzsi (Slovak University of Technology in Bratislava, Faculty of Materials Science and Technology in Trnava, Advanced Technologies Research Institute, Trnava, Slovakia)

Wednesday 29 Jul 2026, 11:00 → 12:00 Europe/Rome

1/1-2 - Aula "C. Voci" (Dipartimento di Fisica e Astronomia - Edificio Marzolo)

Speaker: 
dr hab Mariana Derzsi
Slovak University of Technology in Bratislava
Faculty of Materials Science and Technology in Trnava
Advanced Technologies Research Institute, Trnava, Slovakia

Title:   
From Crystal Structure Prediction to Experimental Exploration of Metastable Oxides and Halides

Abstract:
The discovery of new inorganic materials increasingly relies on combining predictive computational methods with targeted experimental research. In this seminar, I will present our approach to the discovery of metastable oxides and halides based on crystal structure prediction and first-principles calculations.
The first part of the seminar will focus on the computational framework developed to identify previously unexplored compounds, evaluate their stability, and prioritize promising candidates for experimental investigation.
The second part will present our first experimental efforts towards exploring selected computational predictions through non-equilibrium thin-film synthesis using reactive magnetron sputtering and ion implantation. Current work focuses on PdOx and CuOx thin films grown on both crystalline and amorphous substrates and characterized primarily by grazing-incidence X-ray diffraction (GIXRD) and Raman spectroscopy. Rather than presenting definitive conclusions, this part of the seminar aims to share the questions that have emerged during the interpretation of these materials and to stimulate discussion on experimental strategies and advanced characterization approaches that could help deepen our understanding of metastable thin-film systems and guide future collaborative research.