{
  "date" : "2011-10-15",
  "identifier_doecontract" : "",
  "subject" : "36 MATERIALS SCIENCE; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; FERROELECTRIC MATERIALS; GROUND STATES; LATTICE PARAMETERS; MONOCLINIC LATTICES; PZT; TETRAGONAL LATTICES; YOUNG MODULUS",
  "description" : "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)",
  "language" : "English",
  "identifier_report" : "",
  "publisher_sponsor" : "",
  "publisher_country" : "Germany",
  "source" : "DE",
  "purl" : "",
  "title" : "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}",
  "type" : "Journal Article",
  "subject_related" : "",
  "relation" : "Journal Name: Physica Status Solidi B (Basic Research); Journal Volume: 248; Journal Issue: 10; Other Information: With 2 figs., 3 tabs., 42 refs.",
  "entry_date" : "2011-12-05",
  "subject_list" : [ "36 MATERIALS SCIENCE", "DENSITY FUNCTIONAL METHOD", "ELASTICITY", "ELECTRONIC STRUCTURE", "FERROELECTRIC MATERIALS", "GROUND STATES", "LATTICE PARAMETERS", "MONOCLINIC LATTICES", "PZT", "TETRAGONAL LATTICES", "YOUNG MODULUS" ],
  "publisher_availability" : "Available from: http://dx.doi.org/10.1002/pssb.201046598",
  "rights" : "",
  "announced_date" : "2011-12-05",
  "type_qualifier" : "",
  "has_fulltext" : false,
  "coverage" : "",
  "identifier" : "",
  "journal_volume" : "248",
  "creator" : "Marton, P; Elsaesser, C [Fraunhofer-Institut fuer Werkstoffmechanik IWM, Woehlerstrasse 11, 79108 Freiburg (Germany)]",
  "site_ownership_code" : "DE",
  "osti_id" : "21508304",
  "journal_issue" : "10",
  "resource_type" : "JOUR",
  "format" : "Medium: X; Size: page(s) 2222-2228",
  "journal_name" : [ ],
  "contributing_organizations" : "",
  "citation_location" : "https://www.osti.gov/etdeweb/biblio/21508304",
  "publication_year" : 2011,
  "subject_list_commas" : "36 MATERIALS SCIENCE, DENSITY FUNCTIONAL METHOD, ELASTICITY, ELECTRONIC STRUCTURE, FERROELECTRIC MATERIALS, GROUND STATES, LATTICE PARAMETERS, MONOCLINIC LATTICES, PZT, TETRAGONAL LATTICES, YOUNG MODULUS",
  "publisher" : "",
  "identifier_other" : "Journal ID: ISSN 0370-1972; PSSBBD; TRN: DE11GE328",
  "publisher_research" : "",
  "creators_list" : [ "Marton, P", "Elsaesser, C [Fraunhofer-Institut fuer Werkstoffmechanik IWM, Woehlerstrasse 11, 79108 Freiburg (Germany)]" ],
  "doi" : "https://doi.org/10.1002/PSSB.201046598"
}