title: Modelling the structure of Zr-rich Pb(Zr1-xTix)O3, x = 0.4 by a multiphase approach.
abstract: Solid solution perovskite Pb(Zr1-xTix)O3(PZT) is an industrially important material. Despite the long history of experimental and theoretical studies, the structure of this material is still under intensive discussion. In this work, we have applied structure searching coupled with density functional theory methods to provide a multiphase description of this material at x = 0.4. We demonstrate that the permutational freedom of B-site cations leads to the stabilisation of a variety of local phases reflecting a relatively flat energy landscape of PZT. Using a set of predicted local phases we reproduce the experimental pair distribution function (PDF) profile with high accuracy. We introduce a complex multiphase picture of the structure of PZT and show that additional monoclinic and rhombohedral phases account for a better description of the experimental PDF profile. We propose that such a multiphase picture reflects the entropy reached in the sample during the preparation process.
authors.affiliation: Vinogradov Institute of Geochemistry SB RAS, 1a Favorsky Street, Irkutsk, 664033, Russia and Irkutsk National Research Technical University, 83 Lermontov Street, Irkutsk, 664074, Russia.
authors.forename: Alexander
authors.initials: A
authors.lastname: Bogdanov
authors.affiliation: Vinogradov Institute of Geochemistry SB RAS, 1a Favorsky Street, Irkutsk, 664033, Russia and Irkutsk National Research Technical University, 83 Lermontov Street, Irkutsk, 664074, Russia.
authors.forename: Andrey
authors.initials: A
authors.lastname: Mysovsky
authors.affiliation: Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, CB3 0FS, UK and Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba, Sendai, 980-8577, Japan.
authors.forename: Chris J
authors.initials: CJ
authors.lastname: Pickard
authors.affiliation: National Physical Laboratory, Hampton Road, Teddington TW11 0LW, UK and Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK. a.kimmel@ucl.ac.uk.
authors.forename: Anna V
authors.initials: AV
authors.lastname: Kimmel