Computational Materials Science Laboratory

In the Computational Materials Science Laboratory, research studies are conducted in search of new materials with better properties.

Searches for new materials are performed by applying state-of-the-art computational methods based on density functional theory (DFT) implemented in the Vienna Ab-initio Simulation Package and Quantum Espresso. These methods allow to study electrical, mechanical, optical and thermodynamic properties of materials.

The main research directions of the laboratory are:

• Computational search for new battery materials,
• search for new two-dimensional materials for catalysis and gas sensor applications;
• prediction of new crystalline materials.