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Using first-principles electronic structure methods, we have investigated the electronic structure and associated properties of Pr 3+ , Nd 3+ , Eu 3+ , Tb 3+ , Dy 3+  and Er 3+  substituting for Ga 3+  in GaN. It is found that these rare earth ions (RE 3+ ) are stable at the Ga site in tetrahedral coordination with nitrogen atoms. The nitrogen ligands move away from the RE 3+  site to allow for the large ionic radii of the RE 3+  ions. The equilibrium bond lengths of RE–N are found to vary between 2.15 to 2.30Å in good agreement with structural data available for Eu 3+ , Tb 3+  and Er 3+ . Using the calculated energy bands, excitation energies for the 4 f →5 d  transition have also been predicted. Most of these energies are larger than the band gap of GaN and cannot be exploited in transferring host excitation energies to the RE 3+  ions.

A First-Principles Investigation of the Electronic Structure of Trivalent Rare Earth Ions in Gallium Nitride