LF-DFT calculation of lanthanide electronic energy levels in oxide hosts

Lanthanide impurities in oxide hosts (Al₂O₃ and LaAlO₃) occupy the substitutional cation site with different degrees of distortion due to the difference in the ionic radii. Density functional theory calculations have been conducted to optimize the geometry of the distorted impurity sites. The lanthanide impurities spread the oxygens separating them from the void and shift toward the void as seen along the z-axis in alumina. Ligand Field-DFT calculations of the electronic levels of trivalent lanthanides in these distorted sites have been calculated using the Amsterdam Modeling Suite and the Average Over Configuration (AOC) approach to deal with the partially filled 4f shell. Energy differences between the calculated electronic levels will be compared to optical spectra of europium in alumina hosts.