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- Title
Defect Structures of Rare Earth-Doped Lutetium Oxide and Impacts of Li Co-Dopant.
- Authors
Zhao, Yanfeng; Cormack, Alastair N.; Wu, Yiquan
- 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.
- Subjects
RARE earth metals; LUTETIUM compounds; LUTETIUM; POINT defects; DOPING agents (Chemistry); OXIDES
- Publication
Crystals (2073-4352), 2024, Vol 14, Issue 5, p413
- ISSN
2073-4352
- Publication type
Article
- DOI
10.3390/cryst14050413