Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9781579 | Journal of Physics and Chemistry of Solids | 2005 | 6 Pages |
Abstract
The charge-balanced random-layer model for ordered lead-based perovskites Pb(B1/3IIB2/3V)O3 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[Bâ²]1/2[Bâ³]1/2O3, where all Bâ³-sites are occupied by BV cations, chemical order of BII and BV cations does exist in Bâ²-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 Bâ²-sites contrary to the charge-balanced random-layer model that suggests that Bâ²-sites are randomly occupied. This local order could be helpful to clarify some experimental results.
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Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Hichem Dammak, Marc Hayoun,