Electronic Properties of Materials (EPM)

Leader: Prof. Martti Puska

The research of the EPM group aims at the understanding of the properties of materials, nanostructures and nanodevices including the associated physical phenomena and possible exploitable functions. A wide range of different materials from semiconductors and insulators for electronics devices, through novel materials for energy harvesting and storage, to metallic alloys for vehicle applications are in focus. The common nominator is often the lattice defects and their influence on the materials properties.

Our main tools are the various computer codes for the electronic structure, based mainly on the density-functional theory (DFT), including first-principles molecular dynamics, quantum transport, time-dependent extensions to treat excited states, and modern functionals to treat the van der Waals interactions and to improve the descriptions of the energy band gaps. The first-principles results for crucial parameters are also the basis for the modeling of the properties and phenomena associated with longer length and time scales. Examples include the lattice kinetic Monte-Carlo (LKMC) simulations and various tight-binding schemes.

Our research takes place in a close connection with experimental groups. Moreover, in order to be on the leading edge in applying electronic structure methods it is important also to participate in developing theories, methods and computer implementations. This requires collaboration also with experts in numerical mathematics and in computer architecture.