Density functional calculations in super-cells were used to investigate antisite point defects in YAlO3 and LuAlO3. It was found that antisites consisting of an Al on the Y(Lu) site and those consisting of an Y(Lu) on the Al site both have low energy with respect to binary oxide reservoirs. Defects containing Al on the A site yield electron traps at 0.4 to 0.8eV below the conduction band edge, while Y(Lu) ions on the Al site did not. Based on this it was suggested that growth conditions that avoid Al on the A site may reduce the number of electron traps in these materials.

Antisite Defects and Traps in Perovskite YAlO3 and LuAlO3 - Density Functional Calculations. D.J.Singh: Physical Review B, 2007, 76[21], 214115 (4pp)