The Nonempirical Calculation of the Cation Ordering and Lattice Dynamics in the Solid Solutions of PbSc_1/2Nb_1/2O₃ and PbSc_1/2Ta_1/2O₃

Abstract:

An effective Hamiltonian for the study of Sc–Nb(Ta) cation ordering in PbSc1/2Nb(Ta)1/2O3 solid solutions is worked out. To determine the parameters of the effective Hamiltonian, a nonempirical calculation is performed within an ionic-crystal model taking into account the deformation, dipole, and quadrupole polarizabilities of ions. The phase transition temperatures are calculated by the mean field, the cluster approximations, and the Monte-Carlo method. Within the same ionic-crystal model, we calculated the high-frequency permittivity, Born dynamic charges, and the phonon spectrum for completely disordered and ordered phases.

• Periodical: Solid State Phenomena (Volume 115)
• Pages: 305-310
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.115.305
• Online since: August 2006
• Authors: V.I. Zinenko, S.N. Sofronova
• Keywords: Lattice Dynamics, Order-Disorder Phase Transition, Solid Solution

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