Theory of simple and complex materials
Title: Theory of simple and complex materials
SNIC Project: SNIC 2014/8-11
Project Type: SNAC Large
Principal Investigator: Sergei Simak <>
Affiliation: Linköpings universitet
Duration: 2014-07-01 – 2015-07-01
Classification: 10304


The main goal of the present project is to improve fundamental understanding of materials properties based on principles of quantum mechanics, and to provide this expertise to applied materials science, adjacent scientific disciplines, and to the industry. Therefore, the expected scientific output is of multidisciplinary relevance. The aim of the project is to reveal physics on the atomic level. It is the physics on this level that is to a large extend responsible for the novel properties of modern materials and vital processes taking place in real condensed matter systems employed by the modern society. The importance of the research we are going to conduct lies in that it should lead to new possibilities in improving materials performance and discovering qualitatively new materials required by a rapid technological progress. Particular subprojects included in the application are the first-principles based studies of thermodynamics of various elements and alloys, of physical and chemical properties of important fuel-cell and catalysis related materials, photovoltaic absorbers, and heavy-fermion and transition-metal systems.