Role of A-site and B-site ions in perovskite ferroelectricity

Journal Article · Sun Jan 01 00:00:00 EST 2006 · Ferroelectrics

DOI:https://doi.org/10.1080/00150190600732694· OSTI ID:1003695

Singh, David J ^[1]; Ghita, M. ^[2]; Fornari, M. ^[2]; Halilov, S. V. ^[3]

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1. ORNL
2. Central Michigan University, Mt. Pleasant
3. R. J. Mears, LLC, Waltham, MA

The interplay between the various patterns of structural instability that are related to the electromechanical coupling in ferroelectric perovskites is discussed using results of density functional based first principles calculations. We focus on two main issues: (1) the competition between tetragonal and rhombohedral ferroelectric states in A-site driven (tolerance factor, t < 1) perovskites, and (2) the competition of ferroelectricity and antiferroelectric octahedral rotation. The role of Pb is reviewed in terms of cross gap hybridization of Pb 6p states with O 2p orbitals, and an alternate mechanism for reducing the tendency towards tilt instabilities is discussed.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1003695
• Journal Information: Ferroelectrics, Vol. 338, Issue 1; ISSN 0015--0193
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
PEROVSKITES
FERROELECTRIC MATERIALS
DENSITY FUNCTIONAL METHOD
ANTIFERROELECTRIC MATERIALS
LEAD
ELECTRONIC STRUCTURE