Atomistic Modeling

Our group aims at calculating the properties of materials from their atomic structure, using first principles calculations largely based on density functional theory (DFT). The focus is laid on understanding the properties of bulk matter and extended defects such as dislocations, surfaces, and interfaces. We are particularly interested in capturing the effects of temperature and of the effects of chemical composition.

The methods we use include ground-state DFT calculations which allow for modeling the electronic and geometric structure of the materials. Alloying is treated in several ways, comprising supercell calculation, the coherent potential approximation and the virtual crystal approximation. Furthermore, to describe temperature dependence, we employ thermodynamic models fed by DFT data. This way we determine the effects of lattice vibrations, magnetic ordering and substitutional ordering, which allows addressing, e.g., the temperature dependence of elastic constants, phase stability etc.

Codes used in the group include Wien2K, VASP, Quantum-ESPRESSO, ABINIT, and EMTO. Furthermore, we have been co-developed the exciting code, ATAT@Wien2k and the ElaStic tool.  

The group has developed from the former Chair of Atomistic Modeling and Design of Materials at the Montanuniversität Leoben headed by Claudia Ambrosch-Draxl, has been involved into COMET K2 projects since 2008 and has been integrated into the MCL simulation group in March 2012.