Publication No.61



P. Sánchez, A. Stashans.  Computational study of Nb doped  
SrTiO3 - Mater. Lett., 2002, Vol. 57, p. 1844.

Abstract:
	A study of Nb-doping in cubic and tetragonal strontium 
titanate has been carried out using a developed for crystals 
quantum-chemical method and a periodic Large Unit Cell (LUC) model. 
One of the Ti atoms was substituted by Nb atom in LUC consisting of 
135 atoms. The optimised geometry in the Nb-surrounding defective 
region showed considerable differences in atomic relaxation for two 
crystallographic phases. Since the Nb-doping increases the number 
of valence electrons by one leading to the occurrence of a local 
energy level within the band-gap of the crystal. 




Back to the main page of our research centre