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Theoretical analysis on the structure of Nb‐doped SrBi 4 Ti 4 O 15
Author(s) -
Hao Hua,
Liu HanXing,
Min XinMin,
Ouyang ShiXi
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22424
Subject(s) - doping , bismuth , perovskite (structure) , niobium , ion , materials science , conductivity , density functional theory , electronic structure , crystal structure , crystallography , chemistry , computational chemistry , metallurgy , optoelectronics , organic chemistry
Abstract The structure of niobium‐doped SrBi 4 Ti 4 O 15 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