First-principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr{sub 0.50}Ti{sub 0.50})O{sub 3} Marton, P; Elsaesser, C [Fraunhofer-Institut fuer Werkstoffmechanik IWM, Woehlerstrasse 11, 79108 Freiburg (Germany)] 36 MATERIALS SCIENCE; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; FERROELECTRIC MATERIALS; GROUND STATES; LATTICE PARAMETERS; MONOCLINIC LATTICES; PZT; TETRAGONAL LATTICES; YOUNG MODULUS Structural and elastic properties of Pb(Zr{sub 0.50}Ti{sub 0.50})O{sub 3} are determined in the tetragonal ferroelectric phase using first-principles density functional theory in the local-density approximation. Three ordered arrangements of PZT are considered and compared with a homogeneously disordered model of PZT treated in the virtual-crystal approximation. The ground states of some of these model PZT structures are found to be monoclinic; others, including the energetically most stable structure, are tetragonal. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) Available from: http://dx.doi.org/10.1002/pssb.201046598 Germany 2011-10-15 English Journal Article Journal Name: Physica Status Solidi B (Basic Research); Journal Volume: 248; Journal Issue: 10; Other Information: With 2 figs., 3 tabs., 42 refs. Medium: X; Size: page(s) 2222-2228 https://doi.org/10.1002/PSSB.201046598 [] 10 248 Journal ID: ISSN 0370-1972; PSSBBD; TRN: DE11GE328 DE 2011-12-05 21508304