Theoretical study of the structure of lead zirconate–titanate PbZr0.6Ti0.4O3


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A model of the structure of the piezoelectric ceramic lead zirconate–titanate PbZr1–xTixO3 (PZT) is proposed. The model is based on ab initio calculations for possible local structures using the density functional theory (DFT) approach. A comparison of the calculated neutron diffraction data for local structures and the measured diffraction data obtained for actual powder samples shows there is a partially established long-range crystalline order in the material, in the sublattice of Zr and Ti cations.

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A. Bogdanov

Vinogradov Institute of Geochemistry, Siberian Branch; Irkutsk National Research Technical University

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Email: alex.bogdanov2012@gmail.com
俄罗斯联邦, Irkutsk, 664033; Irkutsk, 664074

A. Mysovsky

Vinogradov Institute of Geochemistry, Siberian Branch; Irkutsk National Research Technical University

Email: alex.bogdanov2012@gmail.com
俄罗斯联邦, Irkutsk, 664033; Irkutsk, 664074

A. Kimmel

National Physical Laboratory; Department of Physics and Astronomy

Email: alex.bogdanov2012@gmail.com
英国, Teddington, TW11 0LW; London, WC1E 6BT

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