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Atomistic Simulations of Defect Structures in Rare Earth Doped Magnesium Oxide
Version 1
: Received: 26 March 2024 / Approved: 27 March 2024 / Online: 28 March 2024 (12:00:23 CET)
A peer-reviewed article of this Preprint also exists.
Zhao, Y.; Cormack, A.N.; Wu, Y. Atomistic Simulations of Defect Structures in Rare-Earth-Doped Magnesium Oxide. Crystals 2024, 14, 384. Zhao, Y.; Cormack, A.N.; Wu, Y. Atomistic Simulations of Defect Structures in Rare-Earth-Doped Magnesium Oxide. Crystals 2024, 14, 384.
Abstract
Point defects induced by doping rare earth elements RE (Nd, Er) into the magnesium oxide host were investigated by 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.
Keywords
atomistic simulation; point defect; defect structure; rare earth dopant; magnesium oxide
Subject
Chemistry and Materials Science, Electronic, Optical and Magnetic Materials
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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