Muon sites and couplings in magnetic and superconducting materials: towards high-throughput modelling

This thesis consists of the theoretical study of the muon stopping sites and hyperfine interactions in magnetic compounds mostly using density functional theory (DFT) calculations, to aid in the interpretation of muon-spin spectroscopy (μSR) experimental measurements. A new high-throughput (HT) DFT-based calculation approach to automatically manage these calculations is introduced and benchmarked with a large set of magnetic materials already characterized by μSR experiments. It is also demonstrated in this thesis how the results of these calculations are utilized in characterizing material ground state properties.