Dresden 2026 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 3: Correlated Electrons: Electronic Structure Calculations
TT 3.1: Talk
Monday, March 9, 2026, 09:30–09:45, HSZ/0103
Electronic structure, effective model and electron correlation in Ruddlesden-Popper Cobalt Oxychloride — •xiaolong feng1, Yang Zhang2,3, and Claudia Felser1 — 1Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany — 2Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996, USA — 3Min H. Kao Department of Electrical Engineering and Computer Science, University of Tennessee, Knoxville, Tennessee 37996, USA
Recent advances in Ruddlesden-Popper(RP)-layered nickelates have revealed a remarkable superconducting transition above the boiling point of liquid nitrogen under high pressure. Here, we report a theoretical investigation of RP cobalt oxychloride, which shows a correlation-driven metal-insulator transition. Strong hybridization between Co-d orbitals and O-p orbitals is identified close to the Fermi level. Upon incorporating enhanced electronic correlations, the Co-d orbital emerges as the dominant component at the Fermi level with partial filling. To further explore the ground state, we construct a minimal effective model via Wannier downfolding, capturing the essential physics of the system. Notably, our results predict an insulator-metal transition under high pressure, positioning RP cobalt oxychloride as a compelling candidate for studying correlated transition metal compounds with potential magnetism and superconductivity.
Keywords: Ruddlesden-Popper; cobalt oxychloride; electronic structure; electron correlation; charge-transfer