The hybrid HF-DFT LCAO approach with a B3PW exchange-correlation

functional was used for the calculations of bulk and surface Fe4+ impurities in

SrTiO3 for various iron contents. In particular, structural and energetic changes in

the host material, induced by defect incorporation, were addressed. The calculated

Jahn-Teller distortion around the iron defects in the bulk were compared with

recent experimental EXAFS results. It was found that the iron defects had a

tendency to segregate to the (001) surface and substantially reduced the basic

properties of SrO-terminated surface.

Ab Initio Study of Bulk and Surface Iron Defects in SrTiO3. V.E.Alexandrov,

R.A.Evarestov, E.A.Kotomin, J.Maier: Journal of Physics - Conference Series,

2008, 117[1], 012001