Combined single-crystal synchrotron X-ray diffraction, Raman, and first principle theoretical calculations to probe complex structures at high pressures

This talk will explore the combined use of single-crystal synchrotron X-ray diffraction, Raman spectroscopy, and first-principles theoretical calculations to investigate the behavior of complex materials under high-pressure conditions. By integrating these powerful techniques, we can achieve a comprehensive understanding of structural, vibrational, and electronic changes that occur at extreme pressures. Single-crystal X-ray diffraction provides precise structural insights, while Raman spectroscopy reveals vibrational modes and phase transitions. First-principles calculations offer a theoretical framework to interpret experimental data and predict material behavior. Together, these methods enable the detailed characterization of complex structures, shedding light on their stability, transformations, and potential applications in high-pressure environments. At the meeting, I will present the results of investigations into simple molecular solids, polynitrides, inclusion compounds (filled ices), and transition metal chalcogenides.