Bridging experiment and theory of relaxor ferroelectrics at the atomic scale with multislice electron ptychography. Zhu, M., Xu, M., Qi, Y., Gilgenbach, C., Kim, J., Zhang, J., Denzer, B. R, Martin, L. W, Rappe, A. M, & LeBeau, J. M arXiv [cond-mat.mtrl-sci], 21 August, 2024.
doi  abstract   bibtex   
Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected chemical and structural heterogeneity to their unique properties. While theory has pointed to the formation of an ensemble of ``slush''-like polar domains, the lack of direct, spatially resolved volumetric data comparable to simulations presents a significant challenge in measuring the spatial distribution and correlation of local chemistry and structure with the physics underlying relaxor behavior. Here, we address this challenge through three-dimensional volumetric characterization of the prototypical relaxor ferroelectric ȩ0.68Pb(Mg$_{1/3}$Nb$_{2/3}$)O3-0.32PbTiO$_3$ using multislice electron ptychography. Direct comparison with molecular dynamics simulations reveals the intimate relationship between the polar structure and unit-cell level charge imbalance induced by chemical disorder. Further, polar nanodomains are maintained through local correlations arising from residual short-range chemical order. Acting in concert with the chemical heterogeneities, it is also shown that compressive strain enhances out-of-plane correlations and ferroelectric-like order without affecting the in-plane relaxor-like structure. Broadly, these findings provide a pathway to enable detailed atomic scale understanding for hierarchical control of polar domains in relaxor ferroelectric materials and devices, and also present significant opportunities to tackle other heterogeneous systems using complementary theoretical and experimental studies.
@ARTICLE{Zhu2024-vw,
  title         = "Bridging experiment and theory of relaxor ferroelectrics at
                   the atomic scale with multislice electron ptychography",
  author        = "Zhu, Menglin and Xu, Michael and Qi, Yubo and Gilgenbach,
                   Colin and Kim, Jieun and Zhang, Jiahao and Denzer, Bridget R
                   and Martin, Lane W and Rappe, Andrew M and LeBeau, James M",
  journal       = "arXiv [cond-mat.mtrl-sci]",
  abstract      = "Introducing structural and/or chemical heterogeneity into
                   otherwise ordered crystals can dramatically alter material
                   properties. Lead-based relaxor ferroelectrics are a
                   prototypical example, with decades of investigation having
                   connected chemical and structural heterogeneity to their
                   unique properties. While theory has pointed to the formation
                   of an ensemble of ``slush''-like polar domains, the lack of
                   direct, spatially resolved volumetric data comparable to
                   simulations presents a significant challenge in measuring the
                   spatial distribution and correlation of local chemistry and
                   structure with the physics underlying relaxor behavior. Here,
                   we address this challenge through three-dimensional
                   volumetric characterization of the prototypical relaxor
                   ferroelectric
                   \ce{0.68Pb(Mg$_{1/3}$Nb$_{2/3}$)O3-0.32PbTiO$_3$} using
                   multislice electron ptychography. Direct comparison with
                   molecular dynamics simulations reveals the intimate
                   relationship between the polar structure and unit-cell level
                   charge imbalance induced by chemical disorder. Further, polar
                   nanodomains are maintained through local correlations arising
                   from residual short-range chemical order. Acting in concert
                   with the chemical heterogeneities, it is also shown that
                   compressive strain enhances out-of-plane correlations and
                   ferroelectric-like order without affecting the in-plane
                   relaxor-like structure. Broadly, these findings provide a
                   pathway to enable detailed atomic scale understanding for
                   hierarchical control of polar domains in relaxor
                   ferroelectric materials and devices, and also present
                   significant opportunities to tackle other heterogeneous
                   systems using complementary theoretical and experimental
                   studies.",
  month         =  "21~" # aug,
  year          =  2024,
  archivePrefix = "arXiv",
  primaryClass  = "cond-mat.mtrl-sci",
  eprint        = "2408.11685",
  keywords      = "LeBeau Group",
  doi           = "10.48550/arXiv.2408.11685"
}
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