Abstract
Chromium doped gallium oxynitrides having the wurtzite structure were prepared by ammonia nitridation of oxide precursors derived via the citrate route. The solid solution limits of less than 1 at.% Cr 3+ were confirmed by both XRD and EXAFS on the nitrided product at 750 ∘C in the wurtzite-type crystal lattice. The doped product was paramagnetic with a small amount of an antiferromagnetic impurity, but there was no ferromagnetic interaction among the doped Cr 3+ ions in the gallium oxynitride. Density-functional electronic structure calculations on the basis of a wurtzite-type supercell containing 194 atoms reveal the oxynitride material to be metastable, and confirm the presence of spin-polarized Cr 3+ cations located exactly on former Ga 3+ tetrahedral sites.
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