Journal Article

FZJ-2018-04728

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Asymmetric structure of 90 ∘ domain walls and interactions with defects in PbTiO 3

Chandrasekaran, A. ; Wei, X.-K.FZJ* ; Feigl, L. ; Damjanovic, D. ; Setter, N. ; Marzari, N.

2016
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/19575  doi:10.1103/PhysRevB.93.144102

Abstract: We investigate the atomistic structure of ferroelastic-ferroelectric 90∘ domain walls in PbTiO3 with first-principles calculations and high-resolution scanning transmission electron microscopy. We find sharp discontinuities in the variation of lattice parameters across the domain walls. Unexpectedly, the two neighboring domains become asymmetric across the boundary, giving rise to primitive unit cells with large tetragonality ratios (c/a) of the order of 1.11 close to the boundary. The variation of the domain wall structure with respect to strain is demonstrated. We show that oxygen vacancies are attracted to the plane adjacent to the 90∘ domain wall. The mechanisms of domain wall pinning by oxygen vacancies is explained based on the energy landscape of the vacancies in the presence of the domain interface.

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Contributing Institute(s):

1. Mikrostrukturforschung (PGI-5)

Research Program(s):

1. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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