#StudentSeminar: Experimental and theoretical study of Zn2V2O7

por Daniel Díaz

jueves 13 may. 2021 12:15 → 13:15 Europe/Madrid

Universe

This is a conference about the high-pressure structural behavior of Zn2V2O7, both experimentally and theoretically. A part of the talk deals with how the experimental measurements and the results obtained are carried out. The other part is a comparison of the experiments with theoretically performed calculations, known as DFT calculations, making a short introduction to these. We study the change with HP since ambient pressure up to 15 GPa. Zinc pyrovanadate undergoes three phase transitions at 0.7, 3.0, and 10.8 GPa. The DFT calculus, using the B3LYP, HSE06 and PBE functionals, supports the existence of two phase transitions for pressures smaller than 6 GPa.

Cartel.pdf Session link