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ETDEWEB   /       /    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}

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}

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Abstract

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)
Authors:
Marton, P; Elsaesser, C [1] 
  1. Fraunhofer-Institut fuer Werkstoffmechanik IWM, Woehlerstrasse 11, 79108 Freiburg (Germany)
Publication Date:
Oct 15, 2011
DOI:
https://doi.org/10.1002/PSSB.201046598
Product Type:
Journal Article
Resource Relation:
Journal Name: Physica Status Solidi B (Basic Research); Journal Volume: 248; Journal Issue: 10; Other Information: With 2 figs., 3 tabs., 42 refs.
Subject:
36 MATERIALS SCIENCE; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; FERROELECTRIC MATERIALS; GROUND STATES; LATTICE PARAMETERS; MONOCLINIC LATTICES; PZT; TETRAGONAL LATTICES; YOUNG MODULUS
OSTI ID:
21508304
Country of Origin:
Germany
Language:
English
Other Identifying Numbers:
Journal ID: ISSN 0370-1972; PSSBBD; TRN: DE11GE328
Availability:
Available from: http://dx.doi.org/10.1002/pssb.201046598
Submitting Site:
DE
Size:
page(s) 2222-2228
Announcement Date:
Dec 05, 2011

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Citation Formats

Marton, P, and Elsaesser, C. 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}. Germany: N. p., 2011. Web. doi:10.1002/PSSB.201046598.
Marton, P, & Elsaesser, C. 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}. Germany. https://doi.org/10.1002/PSSB.201046598
Marton, P, and Elsaesser, C. 2011. "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}." Germany. https://doi.org/10.1002/PSSB.201046598.
@misc{etde_21508304,
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}}
 author = {Marton, P, and Elsaesser, C}
 abstractNote = {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)}
 doi = {10.1002/PSSB.201046598}
 journal = []
 issue = {10}
 volume = {248}
 place = {Germany}
 year = {2011}
 month = {Oct}
 }