% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Chandrasekaran:851014,
      author       = {Chandrasekaran, Anand and Wei, Xian-Kui and Feigl, Ludwig
                      and Damjanovic, Dragan and Setter, Nava and Marzari, Nicola},
      title        = {{A}symmetric structure of 90 ∘ domain walls and
                      interactions with defects in {P}b{T}i{O} 3},
      journal      = {Physical review / B},
      volume       = {93},
      number       = {14},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2018-04728},
      pages        = {144102},
      year         = {2016},
      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.},
      cin          = {PGI-5},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-5-20110106},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000373311500003},
      doi          = {10.1103/PhysRevB.93.144102},
      url          = {https://juser.fz-juelich.de/record/851014},
}