Browsing by Subject "Synchotron"

The spin-orbit-coupled insulator Sr 3 NiIrO 6 is a strongly correlated transition metal compound, where an interplay of geometric frustration and spin anisotropy gives rise to novel magnetic phases. Resonant inelastic x-ray scattering (RIXS) is a powerful probe of the low-lying quasi-particle excitations that underpin these emergent properties. In this work, we partition the active space into approximately non-interacting parts in order to introduce a tight-binding single-particle model Hamiltonian describing the distorted IrO6 octahedra in Sr3NiIrO6. We then use this model to calculate its RIXS spectrum at the Ir L3-edge in the sub-electronvolt range. The results of this calculation are compared with experiments performed at the European Synchrotron Radiation Facility, and with a multiplet crystal field model calculation. We find that this one electron model largely agrees with the full-multiplet model and describes the d-d excitations observed in experiment. The addition of an exchange field term explains the low-lying temperature-dependent magnetic feature, disambiguating the sign of the crystal-field term, and suggesting that the feature is well localized at low temperatures, and is best described as an orbitally- entangled local spin-flip excitation. However, the correspondence at room temperature diminishes, suggesting that dispersive description is necessary to model this regime. The drastic reduction in active space entailed by this model facilitates the creation of extended non-collinear Heisenberg-like models, which can be calculated at a lower computational cost than full multiplet extended models.