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

  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, 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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$32.00
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