Electronic Structure Calculations of Rare-Earth-Doped Magnesium Oxide Based on Density Functional Theory

In this paper, the electronic structures of rare earth (Nd, Er)-doped MgO were investigated using density functional theory (DFT), with Hubbard on-site corrections (Ueff) applied to rare earth elements. Li was considered a co-dopant. Defect complexes were involved, instead of a single dopant atom, in the supercell. The splitting and distribution of the 4f ground states of Nd and Er dopants in the band gap changed by co-doping Li. The calculation results provide insights into the influences of Li on the optical properties of rare-earth-doped MgO.