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Computational Materials Science Laboratory
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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.