Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 248, Issue 10, Pages 2222-2228Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201046598
Keywords
density functional theory; elasticity; Pb(Zr,Ti)O; structure; virtual crystal approximation
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Funding
- German Federal Ministry of Education and Research (BMBF) [03X0510]
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Structural and elastic properties of Pb(Zr0.50Ti0.50)O-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. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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