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Long-Range vs. Short-Range Interactions and the Configurational Energies of Ba(B,B')O3 and PB(B,B')O3 Perovskites

Published

Author(s)

Benjamin P. Burton

Abstract

Total energy calculations were performed for three perovskite related ordered supercells in several stoichiometries of A(B,B')O3; where A = Pb2+, Ba2+ and B = Mg2+ Zn2+, Sc3+, In3+ and B' = Nb5+, Ta5+, W6+. A striking difference between the Pb- and Ba(B,B )O3 systems is that differences in total energies for Pb-systems span ranges that are consistently smaller than those of the Ba-systems. This indicates a reduction in the energetic barriers to disordering in the Pb-systems, that is consistent with experimental observations of consistently higher transition temperatures in the Ba-systems. This trend is explained as a consequence of enhanced Pb - O bonding to underbonded oxygens in B2+ - O - B2+ and B3+ - O - B3+ environments.
Citation
Modeling and Simulation in Materials Science and Engineering
Volume
8
Issue
No. 3

Keywords

barium, first-principles, lead, order disorder, perovskites

Citation

Burton, B. (2000), Long-Range vs. Short-Range Interactions and the Configurational Energies of Ba(B,B')O<sub>3</sub> and PB(B,B')O<sub>3</sub> Perovskites, Modeling and Simulation in Materials Science and Engineering (Accessed April 20, 2024)
Created May 1, 2000, Updated February 19, 2017