Domaines
Condensed matter
Nouveaux états électroniques de la matière corrélée
Type of internship
Théorique, numérique Description
Ca2RuO4 is a quasi two-dimensional layered perovskite, which has a Mott insulating ground state at ambient conditions. Recent experiments have revealed a current-induced transition leading to a metallic phase that is electronically and structurally distinct from the thermally driven metallic phase. Despite detailed experimental investigations and first theoretical studies, a comprehensive understanding of the material’s electronic properties in this phase is still lacking.
In this Master thesis you will apply state-of-the art numerical techniques to describe the current-driven metallic phase of Ca2RuO4, focussing on the aspect of nematicity that has been observed experimentally. The ab initio theoretical study of Ca2RuO4 will involve density functional theory calculations, the parametrization of an effective low-energy model using Wannier functions and constrained random phase approximation as well as dynamical mean-field theory calculations to describe the evolution of the correlated electronic states across the transition. Results of the simulations will be confronted with angle-resolved photoemission spectra that have been measured experimentally.
Contact
Benjamin Lenz