Theoretical analysis on the structure of Nb-doped SrBi.

The structure of niobium-doped SrBiTiO was calculated by using density function and discrete variation method (DFT-DVM). By comparing the total energy of different doping sites, the total energy is found to be lower when Nb ion was substituted into the Ti site in the upper perovskite layer, which is far from the two bismuth (Bi) ions in the perovskite layer. The bonding strength of Nb (3)-O increases and the electronic conductivity of the SBT decreases after Nb doping. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 [ABSTRACT FROM AUTHOR]