Polaronic effects in titanium and iron oxides by hybrid density functional theory calculations.

Cristiana Di Valentin (U Milano-Bicocca)

Dec 11. 2019, 11:40 — 12:20

In this talk I will present an overview of our activity on the computational modelling of transition metal oxide systems ranging from bulk, to surface and to nanoparticle models of realistic size at a quantum mechanical level of theory. I will discuss the examples of titanium dioxide (TiO2) and magnetite (Fe3O4) and highlight the crucial role played by polaronic effects in these materials.

Further Information
Venue:
ESI Boltzmann Lecture Hall
Associated Event:
Polarons in the 21st Century (Workshop)
Organizer(s):
Jozef Devreese (U Antwerpen)
Cesare Franchini (U Vienna)
Georg Kresse (U Vienna)
Jacques Tempere (U Antwerpen)