Defect Structures of Rare Earth-Doped Lutetium Oxide and Impacts of Li Co-Dopant

Abstract

Defect complexes consisting of point defects induced by the doping of rare earth elements (Nd, Er) into lutetium oxide (Lu2O3) host were investigated with respect to defect formation energies and defect configurations using atomistic simulations with General Utility Lattice Program (GULP). The site preferences of the substitutional point defects of the dopants and the occupation between the two available cationic sites, the 8b and 24d sites, were analyzed. Additionally, the impacts of Li on the doping of rare earth elements into Lu2O3 were revealed from the viewpoints of energy and structure. Dopant pairs in the nearest neighbor configurations (8b + 8b), (8b + 24d), and (24d + 24d) were considered. The results contribute to the understanding of structures of defects in rare earth-doped Lu2O3.