Neutron scattering spectra of dinuclear copper compounds from first principles

by Dr Libor Vojáček (PSI/LMS)

Wednesday 28 May 2025, 14:30 → 15:30 Europe/Zurich

OVGA/200

Dimeric compounds with their antiferromagnetically coupled pairs of spins have been of fundamental interest in solid-state magnetism during the past century, recently revived by the discovery of their bosonic state with a high-temperature quantum phase transition. Experimentally, the exchange coupling between dimeric atoms can be unambiguously probed by inelastic neutron scattering (INS). In this work, we calculate the ground-state electronic structure of the prototypical dimer copper acetate monohydrate and derive its INS spectra, showing an excellent agreement with experiment. We provide the tools for the calculation of first-principles neutron scattering spectra as an open-source python package which can be applied to any dimeric compound in general.