Foyevtsova Group

We use theoretical methods based on Density Functional Theory in order to model the electronic properties of many prominent members of the rapidly expanding family of quantum materials. One of our research goals is to gain ab initio insights into the physics of strongly correlated quantum systems by stretching and expanding the limits of the applicability of DFT. Materials and phenomena of our current interest include the following:

• Transition-metal and hydrogen based high-temperature superconductors (cuprates, La₃Ni₂O₇, H₃S)

• Exotic quantum magnets featuring magnetic molecular orbitals (MnSi, Ti₄MnBi₂, Na₂IrO₆)

• Ligand holes in high-valency transition-metal oxides (rare-earth nickelates, LiNiO₂, BaBiO₃)

• Oxygen molecular orbitals in oxygen-redox battery cathode materials

• Nematic state in FeSe

• Tunable superconductivity in non-centrosymmetric (Ge,In)Te

We are also highly interested in developing analytical and DFT methodologies for a systematic and accurate description of molecular orbital states in quantum matter.