Publication No.73



C. Duque, A. Stashans. Structural and optical properties of 
   F-center defects on barium titanate <001> surface - Mater. 
   Lett., 2003, Vol. 57, p. 3954.


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




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