Title:	Modelling of complex materials
DNr:	SNIC 2019/35-77
Project Type:	SNIC Medium Storage
Principal Investigator:	Natalia Skorodumova <snv123@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2020-01-09 – 2021-02-01
Classification:	10304
Keywords:

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.