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Title: Origin of the Bloch-type polarization components at the 180° domain walls in ferroelectric PbTiO{sub 3}

Determination of atomic and electronic structures of ferroelectric domain walls is crucial to understand and explore their unusual properties. Using first-principles calculations based on the density functional theory, we explored the atomic and electronic structures of 180° domain walls in PbTiO{sub 3}, in order to understand the origin of Bloch-type polarization components. It is found that Bloch-type polarization components originate from the large displacements of Pb atoms and the Pb-O hybridization at the domain walls. The development of Bloch-type polarization components significantly reduce the domain wall energies and change the Peierls barriers of domain wall motion in different orientations.
Authors:
; ; ; ;  [1]
  1. Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Wenhua Road 72, Shenyang 110016 (China)
Publication Date:
OSTI Identifier:
22402779
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FERROELECTRIC MATERIALS; HYBRIDIZATION; LEAD COMPOUNDS; ORIENTATION; ORIGIN; POLARIZATION; TEMPERATURE RANGE 0400-1000 K; TITANATES