Publication No.24



A. Stashans, F. Vargas. Periodic LUC study of F centers in 
cubic and tetragonal SrTiO3 - Mater. Lett., 2001, Vol. 50,
p. 145-148. 

Abstract:
	Modified for crystals quantum-chemical computational approach and 
the periodic LUC (Large Unit Cell) model is used for calculating structural, 
electronic and optical properties of F centers (two electrons trapped by an 
oxygen vacancy). The automated geometry optimization is carried out for the 
ground state of defect in both cubic and tetragonal crystalline lattices of 
SrTiO3. The wave functions of two extra electrons extend over the two vacancy
-closest Ti atoms and over other nearby atomms. The absorption energies are 
calculated using the delta(SCF) scheme after the performance of system's 
geometry optimization. The obtained results are discussed in a comparative 
manner for two different crystallographic phases.




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