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Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian

  • Order, Disorder, and Phase Transition in Condensed Systems
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Abstract

To describe the ferroelectric phase transition in ordered and disordered PbSc0.5Ta0.5O3 (PST) and PbSc0.5Nd0.5O3 (PSN) solid solutions, a model Hamiltonian is written in the local-mode approximation, in which long-range dipole-dipole and short-range interactions of local modes are taken into account. The Hamiltonian parameters are determined from the set of energies of a series of distorted structures, calculated within the nonempirical generalized Gordon-Kim model. The statistical mechanics of the systems with a model Hamiltonian is investigated by the Monte Carlo method. It is revealed that PSN solid solutions undergo a transition to the ferroelectric rhombohedral phase through an intermediate phase, existing in a narrow temperature range. PST solid solutions undergo a ferroelectric phase transition directly from the paraelectric cubic to the ferroelectric rhombohedral phase.

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Authors and Affiliations

  1. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russia

    V. I. Zinenko & N. G. Zamkova

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  1. V. I. Zinenko
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  2. N. G. Zamkova
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Correspondence to V. I. Zinenko.

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Original Russian Text © V.I. Zinenko, N.G. Zamkova, 2008, published in Zhurnal Éksperimental’noĭ i Teoreticheskoĭ Fiziki, 2008, Vol. 133, No. 3, pp. 622–631.

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Zinenko, V.I., Zamkova, N.G. Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian. J. Exp. Theor. Phys. 106, 542–549 (2008). https://doi.org/10.1134/S1063776108030138

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  • DOI: https://doi.org/10.1134/S1063776108030138

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