We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Atomistic Simulations of Defect Structures in Rare-Earth-Doped Magnesium Oxide.
- Authors
Zhao, Yanfeng; Cormack, Alastair N.; Wu, Yiquan
- Abstract
Point defects induced by doping rare earth elements (RE) (Nd and Er) into a magnesium oxide host were investigated via classical atomistic simulations utilising the General Utility Lattice Program (GULP). Formation and association energies were calculated for the potential defect structures. Both isolated defects and defect complexes were considered. The most energetically favourable structures of defect complexes were found for rare-earth-doped and Li co-doped systems. The correlation between the association energy and the structure of the defect complex was investigated. The influences of Li were revealed with respect to energy and structure. The simulation results contribute to the understanding of the point defects of doped MgO and how Li influences the doping of rare earth elements in the MgO host.
- Subjects
RARE earth metals; POINT defects; MAGNESIUM oxide; RARE earth oxides; DOPING agents (Chemistry)
- Publication
Crystals (2073-4352), 2024, Vol 14, Issue 4, p384
- ISSN
2073-4352
- Publication type
Article
- DOI
10.3390/cryst14040384