The Nonempirical Calculation of the Cation Ordering and Lattice Dynamics in the Solid Solutions of PbSc1/2Nb1/2O3 and PbSc1/2Ta1/2O3

Abstract:

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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.

Info:

Periodical:

Solid State Phenomena (Volume 115)

Edited by:

B.M. Darinskii and L.B. Magalas

Pages:

305-310

DOI:

10.4028/www.scientific.net/SSP.115.305

Citation:

V.I. Zinenko and S.N. Sofronova, "The Nonempirical Calculation of the Cation Ordering and Lattice Dynamics in the Solid Solutions of PbSc1/2Nb1/2O3 and PbSc1/2Ta1/2O3 ", Solid State Phenomena, Vol. 115, pp. 305-310, 2006

Online since:

August 2006

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Price:

$35.00

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