Modelling of complex materials

Dnr:

SNIC 2016/34-32

Type:

SNAC Large

Principal Investigator:

Natalia Skorodumova

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2017-01-01

End Date:

2018-01-01

Primary Classification:

10304: Den kondenserade materiens fysik

Secondary Classification:

10302: Atom- och molekylfysik och optik

Webpage:

Allocation

Abstract

The project is dedicated to the ab initio calculations of complex oxide materials for clean energy and environmentally friendly applications. The properties will study includes ionic and electronic conductivity in oxides, defect formation, dopant distribution and segregation, surface properties and surface and catalytic reactions on oxides and complex substrates. The calculations will include DFT based methods as well as DFT+U and hybrid functionals, GW and Bethe-Salpeter methods. Both standard DFT implementations, like Vasp and QuantumEspresso, and Monte Carlo and kinetic Monte Carlo codes, developed by us, will be used in the inversigation. This project will be the main computational resource for 4 PhD students and 4 postdocs