Calculations of small polarons in TiO2

Dnr:

SNIC 2017/7-78

Type:

SNAC Small

Principal Investigator:

David Langhammer

Affiliation:

Uppsala universitet

Start Date:

2017-05-02

End Date:

2018-06-01

Primary Classification:

10304: Den kondenserade materiens fysik

Webpage:

Allocation

Abstract

These resources will be used for calculations of small polaron states in rutile TiO2 using the DFT+U method and the CP2K code. The purpose is to calculate reorganization energies, potential energy barriers and electron-phonon coupling elements from the relaxed polaron structures. The results are meant to be compared with experimental observations as well as with the results from other theoretical studies.