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