Structural and optical properties of F centers (2 electrons trapped by an O vacancy) on the BaTiO3 <001> surface were investigated by using a quantum-chemical approach. The absorption energies were calculated by using the ΔSCF scheme after optimization of the system geometry. The obtained results were discussed in a comparative manner for two crystallographic phases, cubic and tetragonal.

Structural and Optical Properties of F-Center Defects on Barium Titanate <001> Surface. C.Duque, A.Stashans: Materials Letters, 2003, 57[24-25], 3954-7