Paramagnetic Spins on -Al$_{2}$O$_{3}$ with Varied Surface Termination

Superconducting qubits (SQs) are promising building blocks for a quantum computer, however, coherence in SQs is reduced by unintended coupling to magnetic noise sources. The microscopic origins of the magnetic noise have not been satisfactorily characterized. Building on previous computational studies [PRL 112, 017001 (2014)] of magnetic spins induced by molecules adsorbed on bare Al terminated Al2O3, we present a density functional theory investigation of magnetic noise associated with other Al2O3 surfaces likely to be encountered in experiment. We calculate the exchange interaction between native defects and adsorbed molecules, as well as the magnetic states energy splitting and anisotropy, on fully hydroxylated Al2O3, with and without a water over-layer. We also present simulated x-ray adsorption and x-ray magnetic circular dichroism spectra of these systems with the aim of aiding experimental surface characterization.