Calculation of Judd-Ofelt Parameters: Development of Software for Rare Earth Calculations

Research on rare-earth-ion-based materials shows strong potential to address challenges in optical applications due to the shielding of 4f orbitals by outer electron shells. The Judd–Ofelt theory describes how crystal field perturbations influence optical transitions in trivalent rare earth ions, with transition probabilities expressed through intensity parameters (Ω₂, Ω₄, Ω₆). These parameters depend exclusively on the local chemical environment and symmetry, enabling their ab initio estimation. Despite the existence of isolated computational routines, there is currently no comprehensive software capable of performing such calculations for most rare earth elements, motivating the development of a new tool to compute phenomenological Judd–Ofelt parameters.