Quantum Materials Modelling

Quantum modelling of materials using first principles computational methods

The research work is concerned with the theoretical understanding and computational modelling of quantum materials (bulk and surfaces) using first principles methods (primarly VASP). Quantum materials are systems with many interacting degrees of freedom (lattice, spin and electron orbital) that represent a rich platform for the discovery of novel electronic and magnetic phases with fundamental and applicative interest. Specific topics include: Metal-insulator transitions, Polaron physics (electron-phonon interactions), non-collinear spin orderings, topological Dirac/Weyl phases, multiferroism and superconductivity.


News and Highlights


Surface Labyrinth on KTaO3

When a crystal is broken along certain directions the atoms reorganize in amazing ways: Polarity compensation mechanisms on the perovskite surface KTaO3(001).
Our combined experimental (TU Wien, Group Diebold) and theoretical (QMM group) work published in Science.

M. Setvin et al., Science 359, 572 (2018).

TU Press Release

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GW for perovskites

Our paper 'Converged GW quasiparticle energies for transition metal oxide perovskites' published in Phys. Rev. Materials.

Z. Ergonenc et al., Phys. Rev. Materials 2, 024601 (2018).