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

Published

May 1, 2000

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

Pub Type

Journals

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')O₃ and PB(B,B')O₃ Perovskites, Modeling and Simulation in Materials Science and Engineering (Accessed April 28, 2026)

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