Long-Range vs. Short-Range Interactions and the Configurational Energies of Ba(B,B')O3 and PB(B,B')O3 Perovskites
Benjamin P. Burton
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.
Modeling and Simulation in Materials Science and Engineering
barium, first-principles, lead, order disorder, perovskites
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 June 2, 2023)