Correlations and structural response
In calcium, Ca₂N, Ba₂N and mayenite, we investigate how local and non-local Coulomb interaction changes phase stability, band structure, localization and transport.
Research & results
From the electronic structure of a cavity to collective quantum behaviour.
The group combines first-principles electronic-structure calculations with methods designed for correlation, magnetism and low-dimensional materials. The goal is to identify microscopic mechanisms, not simply classify compounds.
Magnetism of interstitial electrons
In β-Yb₅Sb₃, Li₈Au and layered fluoride systems, we resolve magnetic moments and ordering associated with the interstitial electronic subsystem.
Confinement, layers and interfaces
Monolayers, bilayers and van der Waals heterostructures provide controlled settings for studying magnetism, Mott proximity and correlation-driven spectral changes.
Methods and analysis
- Density-functional theory and structural relaxation
- Maximally localized Wannier functions for interstitial states
- DFPT and constrained-RPA estimates of screened interactions
- DFT+U+V for local and intersite correlations
- Dynamical mean-field theory for many-body spectra and local moments
- Electronic-structure, spin-density and transport analysis