Abstract
The charge-balanced random-layer model for ordered lead-based perovskites Pb ( B 1 / 3 II B 2 / 3 V ) O 3 was investigated by using the standard Metropolis Monte Carlo method on a rigid lattice with simple ionic model. Our results show that in the structure formula Pb[B′] 1/2[B″] 1/2O 3, where all B″-sites are occupied by B V cations, chemical order of B II and B V cations does exist in B′-sites and the ordered structure has an hexagonal symmetry. An order–disorder transition as a function of temperature is evidenced by an abrupt variation of both the heat capacity and a long-range order parameter. Finally, the evolution of the short-range order parameter versus temperature shows that a local order remains in B′-sites contrary to the charge-balanced random-layer model that suggests that B′-sites are randomly occupied. This local order could be helpful to clarify some experimental results.
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