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Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations

T0 review · 3 major / 3 minor · reviewed 2026-08-10 · deepseek-v4-flash

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Pith's one-line read In acceptor-doped BaTiO$_3$, whether a $180^\circ$ domain wall moves is decided by the size of the defect-free area in front of it, not by the average defect concentration.

desk verdict The short-range, defect-free-area pinning mechanism is genuinely new and convincing, but the 2% critical concentration is a parameter-dependent artifact of the frozen-dipole model. read the letter →

arxiv 2501.11193 v2 pith:Z7YZ3SIY submitted 2025-01-19 cond-mat.mtrl-sci

Sheng-Han Teng , Aris Dimou , Benjamin Udofia , Majid Ghasemi , Markus Stricker , Anna Grünebohm This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords ferroelectricdomainwallspointdefectsmoleculardynamicssimulationspinninganddepinningdefectdipolesacceptordopingBaTiO3nucleationgrowth
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

Using molecular dynamics simulations built on an ab initio-derived effective Hamiltonian, the paper asks how acceptor-oxygen vacancy defect dipoles control the motion of $180^\circ$ domain walls in tetragonal BaTiO$_3$. It finds that the wall-defect interaction is short-ranged and anisotropic, so the limiting factor for the thermally activated nucleation that moves a wall is the defect-free area in front of it, not the average defect concentration. This makes defect distribution, rather than doping level alone, the practical handle for pinning, roughening, bending, or depinning walls. If correct, the result points toward deliberate patterning of defects, such as defect-rich planes and defect-free slits, as a way to control nanoscale ferroelectric domain-wall motion in devices.

What carries the argument

The load-bearing object is the frozen-in defect dipole: a charge-neutral $(M''_{\mathrm{Ti}}\text{--}V_{\mathrm{O}}^{\cdot\cdot})^{\times}$ complex, modeled as a rigid dipole of fixed strength (about $0.8\,P_y$) that cannot switch or reorient, embedded in an ab initio-derived effective Hamiltonian for BaTiO$_3$. Every unit cell carries either a free soft-mode dipole $u(\mathbf{R})$ or a fixed defect dipole $u_d$; the defect strength is calibrated by DFT supercell calculations for Cu, Mn, and Fe acceptors. Wall motion is carried by the nucleation and growth of two-dimensional dipole clusters on the wall plane, with critical in-plane sizes of about $12.3\pm1.3$ unit cells along the polarization direction and $4.2\pm0.2$ unit cells perpendicular to it. The anisotropy of these critical nuclei, and of the defect-free slits needed for a wall to cross a defect-rich plane ($\approx4$ unit cells perpendicular, $\approx40$ along the polarization), is what turns the defect distribution into the controlling factor.

What would settle it

Repeat the same molecular dynamics protocol with defect dipoles that are allowed to switch or reorient slowly, for instance by coupling the effective Hamiltonian to a kinetic Monte Carlo defect dynamics, and compare the critical pinning concentration and wall-roughness evolution. If walls slow down before reaching a defect plane, or if 1% reorientable defects still fully pin the wall, the short-range, nucleation-limited claim would be overturned. A purely experimental check: in a sample with a patterned defect-rich plane, wall velocity measured as a function of wall-plane distance should stay unchanged until contact, on the scale of a few nanometers.

Watch

Extended reading notes

Core claim

The paper claims that acceptor-defect dipoles pin $180^\circ$ domain walls in tetragonal BaTiO$_3$ through a coupling that is short-ranged and anisotropic, so the spatial arrangement of defects, in particular the connected defect-free area in front of the moving wall, controls the wall dynamics. In random three-dimensional distributions, the wall slows with increasing defect concentration and a critical concentration just below 2% pins it, while 1% defects already act as restoring forces that pull the wall back to its original position when the field is switched off. In a defect-rich plane, the wall is unaffected until it reaches the plane; then it either pins, roughens, and bends, or it flows around the pinned segments by nucleating and growing clusters through defect-free holes. The measured critical slit width of about 4 unit cells perpendicular to the polarization and about 40 unit cells along it means that even a plane with a local defect density of 20% can be crossed if sufficiently large defect-free regions exist.

Load-bearing premise

The load-bearing premise is that the defect dipoles can be treated as frozen-in, rigid objects of fixed strength that neither reorient nor relax their surrounding strain under the applied field or thermal fluctuations; if real dipoles do participate in dynamics, the predicted critical concentration (about 2%) and short-range pinning lengths would shift.

Editorial extensions

If this is right

  • Randomly distributed defect dipoles at 0.5% reduce wall velocity by about 5%, at 1% by about 50%, and 2% fully pins the wall under the simulated conditions at 260 K.
  • A partially depinned wall relaxes back to a defect-rich plane after the field is removed, confirming that aligned defect dipoles act as restoring forces for the domain structure.
  • Walls can cross defect-rich planes by nucleating clusters in connected defect-free slits; the critical slit width is about 4 unit cells perpendicular to the polarization and about 40 unit cells along it, so local defect densities up to 20% do not necessarily pin a wall.
  • For intermediate concentrations the same average defect count can produce very different wall velocities and roughness in independent samples, with deviations in velocity up to 47%.
  • Confining defects to two-dimensional planes gives the largest pinning effect per defect, and the anisotropy of the interaction is a handle for controlling wall bending and propagation direction.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • If the short-range coupling is generic, local maps of defect positions could predict where a wall will pin, so imaging methods that resolve individual defect dipoles would become a quantitative design tool for ferroelectric devices.
  • Allowing real defect dipoles to reorient or to relax strain could shift the 2% critical concentration and the 4/40 unit-cell slit widths, especially for elastic (ferroelastic) walls where the frozen-dipole approximation omits a main coupling channel.
  • The nucleation-limited picture suggests a percolation-style rule: depinning happens when a connected defect-free region around a nucleation site exceeds a critical area; this could be tested by comparing wall motion with defect maps in patterned samples.
  • In neuromorphic or nanoelectronic concepts where individual domain walls carry information, writing defect-free corridors or defect-rich blocking planes would provide a route-routing mechanism that average doping cannot offer.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 3 minor

Summary. The paper investigates how acceptor-oxygen vacancy defect dipoles control the field-driven motion of 180° domain walls in tetragonal BaTiO3 using molecular dynamics simulations based on an ab initio-derived effective Hamiltonian. Frozen-in defect dipoles are included at concentrations from 0.025% to 2% in random distributions, in defect-rich planes, and in slit geometries. The authors report that these defects act as local pinning centers and restoring forces, that the wall-defect interaction is short-ranged and anisotropic, and that the limiting factor for wall motion is the size of defect-free areas in front of the wall rather than the average defect concentration alone. They also extract a critical concentration for full pinning below 2% for the specific model parameters and defect strength used.

Significance. If the conclusions hold, the paper provides a useful microscopic picture of domain-wall pinning by defect dipoles: the spatial arrangement of defects, not just their concentration, determines pinning, and defect-free regions larger than the critical nucleus allow walls to bypass dense defect planes. The study is strengthened by the use of an independent ab initio parameterization for the host material, by multiple complementary simulation setups (random distributions, defect planes, slit models), by explicit tests of the absence of wall slowdown before contact, and by making data and analysis scripts publicly available. The manuscript also confirms the earlier prediction of restoring forces by point defects and quantifies the short-range, anisotropic character of the coupling. The main quantitative claims, however, are tied to a specific frozen-in defect-dipole model and to a single dipole strength, which limits the transferability of the numerical thresholds.

major comments (3)
  1. [Sec. III B, Fig. 4, Fig. 12, Conclusion] The headline 'critical density for full pinning is below 2%' is presented as a general result, but it depends on the chosen defect-dipole strength of 0.8·Py and on the frozen-in dipole approximation. Figure 12 shows that the threshold is highly sensitive to this parameter: at 1% defects, increasing the dipole strength to 1.33·Py already pins the wall, while 0.8·Py does not. The acknowledged 'sizeable errorbar' in the Conclusion and Note 62 does not appear in the abstract or in the main-text statement 'the critical density for full pinning is below 2%'. I recommend reformulating this claim as 'for the DFT-informed defect strength used here, the critical concentration lies between 1% and 2%' and carrying that qualifier into the abstract and Section III B.
  2. [Sec. III C and Appendix C, Fig. 15] The claim that defect-free slits are crossed only if 'larger than a critical width of 4 and 40 u.c.' is based on single slit widths (z = 4 u.c. and y = 40 u.c.) rather than a systematic sweep. Without testing smaller and larger slit widths, the data demonstrate that these particular slits are penetrable, but they do not establish the quoted values as critical widths. Either additional simulations varying the slit width are needed, or the wording should be softened to 'slits with widths of 4 u.c. (z) and 40 u.c. (y) were crossed' and the term 'critical width' should be reserved for a measured threshold.
  3. [Sec. II, cluster analysis] The critical nucleus sizes used to interpret the defect-free area criterion (about 12.3 x 4.2 u.c.) are lower bounds because clusters existing for only one timestep are filtered out. The subsequent use of these values as the reference for what constitutes a 'large enough' defect-free region is therefore approximate. This does not undermine the qualitative conclusion, but the text should explicitly state that the slit-width comparison is against a lower-bound estimate of the critical nucleus size.
minor comments (3)
  1. [Sec. III B, paragraph 5] The sentence 'the minimal velocity at 50 ps is only 49 %, 11 %, or 4.5 % of whose of the pristine material' contains a grammatical error ('of whose of'); it should read 'of that of the pristine material'.
  2. [Appendix A, Fig. 10 caption] There are typos in the caption: 'preseence' should be 'presence' and 'aligend' should be 'aligned'.
  3. [Sec. III C, Fig. 9(d) caption] The caption ends with 'and regions', which appears to be an incomplete sentence; please complete or rephrase it.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the effective Hamiltonian and defect-dipole strength are independent inputs, and the pinning and short-range-interaction claims are extracted from MD output rather than fitted or defined into the result.

full rationale

The paper's central derivation chain is self-contained. The feram Hamiltonian (Eq. 1) is the standard Rabe-Zhong-Vanderbilt effective Hamiltonian with ab initio parameterization taken from Ref. 55 (Nishimatsu et al.), an external code and parameter set rather than a fit to this paper's domain-wall results. The frozen-in defect-dipole strength (24.7 uC/cm^2, 0.8*Py) is fixed by separate VASP/PBEsol+U supercell DFT calculations described in Section II, before any MD runs; it is not adjusted to reproduce the 2% pinning concentration or any velocity curve. The velocities, roughness, pinning threshold, and the short-range anisotropic interaction are outputs of the 164x48x48 MD trajectories and are compared across concentrations and defect geometries. The 'defect-free area' conclusion is supported by an independent observable from the pristine material (critical nucleus sizes from cluster statistics) plus deliberately designed slit and plane toy models; using the same simulation framework for both the reference nucleus and the defect tests is consistency, not circularity. The cited prior work by the same group (e.g., Refs. 12, 20, 26, 68) is used for cluster-analysis methodology and simulation protocols, not as a load-bearing uniqueness theorem or unverified ansatz; the core physics is benchmarked against external references such as Refs. 12, 18, and 34. The authors' own Note 62 and Conclusion explicitly state that the frozen-dipole and no-strain-relaxation approximations add a sizeable errorbar to quantitative predictions; that is an honest model limitation and a correctness risk, not a circular step, because the approximation is disclosed and the qualitative claims do not reduce to the approximation by construction. No equation or parameter in the paper is defined in terms of the result it is used to predict.

Assumptions & free parameters 2 free parameters · 5 assumptions · 0 invented entities

The central claim depends on the effective Hamiltonian as a proxy for BaTiO3, on the frozen dipole representation of acceptor-oxygen vacancy complexes, and on the filtering of short-lived clusters. One model parameter, the defect dipole strength, is the main quantitative handle; no new physical entities are introduced.

free parameters (2)
  • Defect dipole strength ud = 0.09 Å (24.7 μC/cm², ≈0.8·Py)
    Set from DFT supercell calculations and fixed for all production simulations; velocities and the 2% pinning threshold depend on it.
  • Cluster lifetime filter = 1 ps (single timestep)
    Clusters living exactly one timestep are classified as thermal fluctuations and discarded; this threshold affects the measured critical nucleus sizes that underpin the defect-free-area criterion.
assumptions (5)
  • domain assumption The effective Hamiltonian of Ref. 55 correctly represents the relevant BaTiO3 physics at 240-280 K.
    The simulations rely entirely on this Hamiltonian; the authors note it underestimates transition temperatures and the tetragonal window is 180-275 K.
  • domain assumption Defect dipoles can be treated as frozen, fixed, non-switching dipoles aligned with the initial polarization.
    Section II states defects have much slower dynamics than free dipoles or walls; note 62 admits this neglects strain fields and temperature dependence.
  • domain assumption Defect strength of 0.8·Py is representative for acceptor-doped BaTiO3 at all temperatures used.
    Chosen from DFT and kept fixed; note 62 says the ratio changes near 280 K.
  • domain assumption Auxiliary-field initialization produces equilibrium domain structures equivalent to other preparation routes.
    Note 63 says reducing auxiliary fields by an order of magnitude does not modify the domain structure; this is only checked for a limited case.
  • domain assumption Clusters that exist for only one timestep are thermal fluctuations and can be discarded.
    Section II cluster analysis; this filtering affects measured critical nucleus sizes and thus the defect-free area criterion.

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Pith. "Pith review of Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations." pith.science (2026). https://pith.science/paper/Z7YZ3SIY

@misc{pith2026250111193,
  author       = {Pith},
  title        = {Pith review of: Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/Z7YZ3SIY}},
  note         = {Machine review of arXiv:2501.11193}
}
abstract

The control of ferroelectric domain walls and their dynamics on the nanoscale becomes increasingly important for advanced nanoelectronics and novel computing schemes. One common approach to tackle this challenge is the pinning of walls by point defects. The fundamental understanding on how different defects influence the wall dynamics is, however, incomplete. In particular, the important class of defect dipoles in acceptor-doped ferroelectrics is currently underrepresented in theoretical work. In this study, we combine molecular dynamics simulations based on an \textit{ab\ initio}-derived effective Hamiltonian and methods from materials informatics, and analyze the impact of these defects on the motion of 180$^{\circ}$ domain walls in tetragonal BaTiO$_3$. We show how these defects can act as local pinning centers and restoring forces on the domain structure. Furthermore, we reveal how walls can flow around sparse defects by nucleation and growth of dipole clusters, and how pinning, roughening and bending of walls depend on the defect distribution. Surprisingly, the interaction between acceptor dopants and walls is short-ranged. We show that the limiting factor for the nucleation processes underlying wall motion is the defect-free area in front of the wall.

Figures

Figures reproduced from arXiv: 2501.11193 by the authors.

Figure 1
Figure 1. FIG. 1. (a) Atomic structure of tetragonal BaTiO [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. DW motion in the pristine material at 240 K in an external field of [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 4
Figure 4. FIG. 4. Concentration dependence of DW (a) position, [PITH_FULL_IMAGE:figures/full_fig_p005_4.png] view at source ↗
Figures from the paper (10 more)
Figure 5
Figure 5. Figure 5: Even though some wall segments have moved by [PITH_FULL_IMAGE:figures/full_fig_p005_5.png]
Figure 5
Figure 5. Figure 5: FIG. 5. (a) Change of the DW profile [PITH_FULL_IMAGE:figures/full_fig_p006_5.png]
Figure 6
Figure 6. Figure 6: (e)–(g). With the defect concentration, the time interval (i) and the slowing-down of the wall increase sys￾tematically. The maximal roughness is thus reached at 60 ps, 80 ps, or after 100 ps for 2 %, 3.5 %, or 4 % defects while the minimal velocity at 50 ps is only 49…
Figure 7
Figure 7. Figure 7: FIG. 7. Schematic illustration of (a) pinning, bowing, and [PITH_FULL_IMAGE:figures/full_fig_p008_7.png]
Figure 9
Figure 9. Figure 9: FIG. 9. Exemplary DW surface profile of BaTiO [PITH_FULL_IMAGE:figures/full_fig_p009_9.png]
Figure 10
Figure 10. Figure 10: FIG. 10. Temperature dependence of DW (a) position, [PITH_FULL_IMAGE:figures/full_fig_p010_10.png]
Figure 11
Figure 11. Figure 11: visualizes how the initial non-equilibrium switching of dipoles in the −py domain after fast field application changes with temperature. The fraction of non-equilibrium dipoles after field application for 10 ps (a) (b) (c) FIG. 10. Temperature dependence of DW (a) pos…
Figure 12
Figure 12. Figure 12: FIG. 12. Impact of defect dipole strength on the time evo [PITH_FULL_IMAGE:figures/full_fig_p011_12.png]
Figure 14
Figure 14. Figure 14: FIG. 14. (a) Change of the DW profile [PITH_FULL_IMAGE:figures/full_fig_p012_14.png]
Figure 16
Figure 16. Figure 16: FIG. 16. (a) Exemplary two-point correlation map of [PITH_FULL_IMAGE:figures/full_fig_p012_16.png]

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Reference graph

Works this paper leans on

72 extracted references · 70 canonical work pages

  1. [1]

    author R. W. Whatmore , author Y.-M. You , author R.-G. Xiong , and author C.-B. Eom , journal APL Mater. volume 9 , pages 070401 ( year 2021 ), ://aip.scitation.org/doi/full/10.1063/5.0059208

    work page doi:10.1063/5.0059208 2021

  2. [2]

    Gr \"u nebohm , author M

    author A. Gr \"u nebohm , author M. Marathe , author R. Khachaturyan , author R. Schiedung , author D. C. Lupascu , and author V. V. Shvartsman , journal J. Phys.: Condens. Matter volume 34 , pages 073002 ( year 2021 ), ISSN issn 0953-8984 , ://doi.org/10.1088/1361-648x/ac3607

    work page doi:10.1088/1361-648x/ac3607 2021

  3. [3]

    Meier and author S

    author D. Meier and author S. M. Selbach , journal Nat Rev Mater volume 7 , pages 157 ( year 2022 ), ISSN issn 2058-8437 , ://www.nature.com/articles/s41578-021-00375-z

    work page 2022

  4. [4]

    Sun , author J

    author H. Sun , author J. Wang , author Y. Wang , author C. Guo , author J. Gu , author W. Mao , author J. Yang , author Y. Liu , author T. Zhang , author T. Gao , et al. , journal Nat Commun volume 13 , pages 4332 ( year 2022 ), ISSN issn 2041-1723 , ://www.nature.com/articles/s41467-022-31763-w

    work page 2022

  5. [5]

    Sharma and author J

    author P. Sharma and author J. Seidel , journal Neuromorph. Comput. Eng. ( year 2023 ), ISSN issn 2634-4386 , ://iopscience.iop.org/article/10.1088/2634-4386/accfbb

    work page doi:10.1088/2634-4386/accfbb 2023

  6. [6]

    Jesse , author B

    author S. Jesse , author B. J. Rodriguez , author S. Choudhury , author A. P. Baddorf , author I. Vrejoiu , author D. Hesse , author M. Alexe , author E. A. Eliseev , author A. N. Morozovska , author J. Zhang , et al. , journal Nature Mater volume 7 , pages 209 ( year 2008 ), ISSN issn 1476-4660 , ://www.nature.com/articles/nmat2114

    work page 2008

  7. [7]

    Mokr \'y and author T

    author P. Mokr \'y and author T. Sluka , journal Applied Physics Letters volume 110 , pages 162906 ( year 2017 ), ISSN issn 0003-6951 , ://doi.org/10.1063/1.4981874

    work page doi:10.1063/1.4981874 2017

  8. [8]

    Damjanovic , journal Phys

    author D. Damjanovic , journal Phys. Rev. B volume 55 , pages R649 ( year 1997 ), ://link.aps.org/doi/10.1103/PhysRevB.55.R649

    work page doi:10.1103/physrevb.55.r649 1997

Show all 72 references
  1. [9]

    author C. M. Fancher , author S. Brewer , author C. C. Chung , author S. R \"o hrig , author T. Rojac , author G. Esteves , author M. Deluca , author N. Bassiri-Gharb , and author J. L. Jones , journal Acta Materialia volume 126 , pages 36 ( year 2017 ), ISSN issn 1359-6454 , ...

    2017

  2. [10]

    author W. J. Merz , journal Phys. Rev. volume 95 , pages 690 ( year 1954 ), ://link.aps.org/doi/10.1103/PhysRev.95.690

    1954 doi

  3. [11]

    author K. B. Chong , author F. Guiu , and author M. J. Reece , journal Journal of Applied Physics volume 103 , pages 014101 ( year 2008 ), ISSN issn 0021-8979 , ://doi.org/10.1063/1.2822179

    2008 doi

  4. [12]

    author A. J. Klomp , author R. Khachaturyan , author T. Wallis , author K. Albe , and author A. Gr \"u nebohm , journal Phys. Rev. Materials volume 6 , pages 104411 ( year 2022 ), ://link.aps.org/doi/10.1103/PhysRevMaterials.6.104411

    2022 doi

  5. [13]

    Durdiev , author M

    author D. Durdiev , author M. Zaiser , author F. Wendler , author T. Tsuzuki , author H. Azuma , author S. Ogata , author R. Kobayashi , and author M. Uranagase , journal Applied Physics Letters volume 124 , pages 132901 ( year 2024 ), ISSN issn 0003-6951 , ://doi.org/10.1063/...

    2024 doi

  6. [14]

    Paruch , author T

    author P. Paruch , author T. Giamarchi , author T. Tybell , and author J.-M. Triscone , journal Journal of Applied Physics volume 100 , pages 051608 ( year 2006 ), ISSN issn 0021-8979 , ://doi.org/10.1063/1.2337356

    2006 doi

  7. [15]

    Gr \"u nebohm , author M

    author A. Gr \"u nebohm , author M. E. Gruner , and author P. Entel , journal Ferroelectrics volume 426 , pages 21 ( year 2012 ), ISSN issn 0015-0193 , ://doi.org/10.1080/00150193.2012.671090

    2012

  8. [16]

    Padilla , author W

    author J. Padilla , author W. Zhong , and author D. Vanderbilt , journal Phys. Rev. B volume 53 , pages R5969 ( year 1996 ), ://link.aps.org/doi/10.1103/PhysRevB.53.R5969

    1996 doi

  9. [17]

    Bauer , author S

    author N. Bauer , author S. M. Neumayer , author P. Maksymovych , and author M. O. Lavrentovich , journal Phys. Rev. Mater. volume 6 , pages 124401 ( year 2022 ), ://link.aps.org/doi/10.1103/PhysRevMaterials.6.124401

    2022 doi

  10. [18]

    Shin , author I

    author Y.-H. Shin , author I. Grinberg , author I.-W. Chen , and author A. M. Rappe , journal Nature volume 449 , pages 881 ( year 2007 ), ISSN issn 1476-4687 , ://www.nature.com/articles/nature06165

    2007

  11. [19]

    Boddu , author F

    author V. Boddu , author F. Endres , and author P. Steinmann , journal Sci Rep volume 7 , pages 806 ( year 2017 ), ISSN issn 2045-2322 , ://www.nature.com/articles/s41598-017-01002-0

    2017

  12. [20]

    Khachaturyan , author A

    author R. Khachaturyan , author A. Dimou , and author A. Gr \"u nebohm , journal Phys. Status Solidi-R volume 16 , pages 2200038 ( year 2022 ), ISSN issn 1862-6270 , ://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.202200038

    2022 doi

  13. [21]

    Lee , author R

    author D. Lee , author R. K. Behera , author P. Wu , author H. Xu , author Y. L. Li , author S. B. Sinnott , author S. R. Phillpot , author L. Q. Chen , and author V. Gopalan , journal Phys. Rev. B volume 80 , pages 060102 ( year 2009 ), ://link.aps.org/doi/10.1103/PhysRevB.80.060102

    2009 doi

  14. [22]

    Wei , author C.-L

    author X.-K. Wei , author C.-L. Jia , author T. Sluka , author B.-X. Wang , author Z.-G. Ye , and author N. Setter , journal Nat Commun volume 7 , pages 12385 ( year 2016 ), ISSN issn 2041-1723 , ://www.nature.com/articles/ncomms12385

    2016

  15. [23]

    Dhakane , author T

    author A. Dhakane , author T. Xie , author D. Yilmaz , author A. van Duin , author B. G. Sumpter , and author P. Ganesh , journal Carbon Trends p. pages 100264 ( year 2023 ), ISSN issn 2667-0569 , ://www.sciencedirect.com/science/article/pii/S2667056923000196

    2023

  16. [24]

    Zatterin , author P

    author E. Zatterin , author P. Ondrejkovic , author L. Bastogne , author C. Lichtensteiger , author L. Tovaglieri , author D. A. Chaney , author A. Sasani , author T. Sch \"u lli , author A. Bosak , author S. Leake , et al. , journal Phys. Rev. X volume 14 , pages 041052 ( yea...

    2024 doi

  17. [25]

    author Y. A. Genenko , author R. Khachaturyan , author J. Schulthei , author A. Ossipov , author J. E. Daniels , and author J. Koruza , journal Phys. Rev. B volume 97 , pages 144101 ( year 2018 ), ://link.aps.org/doi/10.1103/PhysRevB.97.144101

    2018 doi

  18. [26]

    Khachaturyan , author Y

    author R. Khachaturyan , author Y. Yang , author S.-H. Teng , author B. Udofia , author M. Stricker , and author A. Gr \"u nebohm , journal Phys. Rev. Mater. volume 8 , pages 024403 ( year 2024 ), ://link.aps.org/doi/10.1103/PhysRevMaterials.8.024403

    2024 doi

  19. [27]

    Sun , author J

    author Y. Sun , author J. Yang , author S. Li , and author D. Wang , journal Chem. Commun. volume 57 , pages 8402 ( year 2021 ), ISSN issn 1364-548X , ://pubs.rsc.org/en/content/articlelanding/2021/cc/d1cc02276h

    2021

  20. [28]

    Lu , author J

    author Y. Lu , author J. Zhang , author L. Ren , author W. Wang , author F. Zhang , and author Z. Fu , journal Journal of the American Ceramic Society volume n/a (????), ISSN issn 1551-2916 , ://onlinelibrary.wiley.com/doi/abs/10.1111/jace.20129

    doi

  21. [29]

    Ricca and author U

    author C. Ricca and author U. Aschauer , journal Appl. Phys. A volume 128 , pages 1083 ( year 2022 ), ISSN issn 1432-0630 , ://doi.org/10.1007/s00339-022-06210-8

    2022 doi

  22. [30]

    author L. J. McGilly , author L. Feigl , and author N. Setter , journal Applied Physics Letters volume 111 , pages 022901 ( year 2017 ), ISSN issn 0003-6951 , ://doi.org/10.1063/1.4993576

    2017 doi

  23. [31]

    author Y. A. Genenko , author J. Glaum , author M. J. Hoffmann , and author K. Albe , journal Mater. Sci. Eng. B volume 192 , pages 52 ( year 2015 ), ISSN issn 0921-5107 , ://www.sciencedirect.com/science/article/pii/S0921510714002189

    2015

  24. [32]

    Saremi , author R

    author S. Saremi , author R. Xu , author F. I. Allen , author J. Maher , author J. C. Agar , author R. Gao , author P. Hosemann , and author L. W. Martin , journal Phys. Rev. Mater. volume 2 , pages 084414 ( year 2018 ), ://link.aps.org/doi/10.1103/PhysRevMaterials.2.084414

    2018 doi

  25. [33]

    Huang , author Z

    author Q. Huang , author Z. Chen , author M. J. Cabral , author H. Luo , author H. Liu , author S. Zhang , author Y. Li , author Y.-W. Mai , author S. P. Ringer , and author X. Liao , journal Nanoscale volume 13 , pages 14330 ( year 2021 ), ISSN issn 2040-3372 , ://pubs.rsc.or...

    2021

  26. [34]

    Ren , journal Nat

    author X. Ren , journal Nat. Mater. volume 3 , pages 91 ( year 2004 ), ISSN issn 1476-4660 , ://www.nature.com/articles/nmat1051

    2004

  27. [35]

    Paruch , author T

    author P. Paruch , author T. Giamarchi , and author J.-M. Triscone , journal Phys. Rev. Lett. volume 94 , pages 197601 ( year 2005 ), ://link.aps.org/doi/10.1103/PhysRevLett.94.197601

    2005 doi

  28. [36]

    Kim , author H

    author Y. Kim , author H. Han , author I. Vrejoiu , author W. Lee , author D. Hesse , and author M. Alexe , journal Nano Convergence volume 1 , pages 24 ( year 2014 ), ISSN issn 2196-5404 , ://doi.org/10.1186/s40580-014-0024-4

    2014 doi

  29. [37]

    author M. T. Becker , author C. J. Burkhardt , author R. Kleiner , and author D. Koelle , journal Journal of Applied Physics volume 132 , pages 044104 ( year 2022 ), ISSN issn 0021-8979 , ://doi.org/10.1063/5.0096775

    2022 doi

  30. [38]

    Pramanick , author A

    author A. Pramanick , author A. D. Prewitt , author J. S. Forrester , and author J. L. Jones , journal Critical Reviews in Solid State and Materials Sciences volume 37 , pages 243 ( year 2012 ), ISSN issn 1040-8436 , ://doi.org/10.1080/10408436.2012.686891

    2012

  31. [39]

    Paruch and author J

    author P. Paruch and author J. Guyonnet , journal Comptes Rendus Physique volume 14 , pages 667 ( year 2013 ), ISSN issn 1631-0705 , ://www.sciencedirect.com/science/article/pii/S1631070513001321

    2013

  32. [40]

    author C. S. Ganpule , author A. L. Roytburd , author V. Nagarajan , author B. K. Hill , author S. B. Ogale , author E. D. Williams , author R. Ramesh , and author J. F. Scott , journal Phys. Rev. B volume 65 , pages 014101 ( year 2001 ), ://link.aps.org/doi/10.1103/PhysRevB.65.014101

    2001 doi

  33. [41]

    Tybell , author P

    author T. Tybell , author P. Paruch , author T. Giamarchi , and author J.-M. Triscone , journal Phys. Rev. Lett. volume 89 , pages 097601 ( year 2002 ), ://link.aps.org/doi/10.1103/PhysRevLett.89.097601

    2002 doi

  34. [42]

    Placeres Jim \'e nez , author J

    author R. Placeres Jim \'e nez , author J. Pedro Rino , author B. Fraygola , and author J. Antonio Eiras , journal Journal of Applied Physics volume 113 , pages 074109 ( year 2013 ), ISSN issn 0021-8979 , ://doi.org/10.1063/1.4791757

    2013 doi

  35. [43]

    Bulanadi , author K

    author R. Bulanadi , author K. Cordero-Edwards , author P. T \"u ckmantel , author S. Saremi , author G. Morpurgo , author Q. Zhang , author L. W. Martin , author V. Nagarajan , and author P. Paruch , journal Phys. Rev. Lett. volume 133 , pages 106801 ( year 2024 ), ://link.ap...

    2024 doi

  36. [44]

    Zhuo , author X

    author F. Zhuo , author X. Zhou , author S. Gao , author F. Dietrich , author P. B. Groszewicz , author L. Fulanovi \'c , author P. Breckner , author B.-X. Xu , author H.-J. Kleebe , author D. Damjanovic , et al. , journal Phys. Rev. Lett. volume 131 , pages 016801 ( year 2023...

    2023 doi

  37. [45]

    Dimou , author P

    author A. Dimou , author P. Hirel , and author A. Gr \"u nebohm , journal Phys. Rev. B volume 106 , pages 094104 ( year 2022 ), ://link.aps.org/doi/10.1103/PhysRevB.106.094104

    2022 doi

  38. [46]

    author D. M. Marincel , author H. R. Zhang , author J. Britson , author A. Belianinov , author S. Jesse , author S. V. Kalinin , author L. Q. Chen , author W. M. Rainforth , author I. M. Reaney , author C. A. Randall , et al. , journal Phys. Rev. B volume 91 , pages 134113 ( y...

    2015 doi

  39. [47]

    Schulthei , author S

    author J. Schulthei , author S. Checchia , author H. Ur s i c , author T. Fr \"o mling , author J. E. Daniels , author B. Mali c , author T. Rojac , and author J. Koruza , journal Journal of the European Ceramic Society volume 40 , pages 3965 ( year 2020 ), ISSN issn 0955-2219...

    2020

  40. [48]

    Chandrasekaran , author D

    author A. Chandrasekaran , author D. Damjanovic , author N. Setter , and author N. Marzari , journal Phys. Rev. B volume 88 , pages 214116 ( year 2013 ), ://link.aps.org/doi/10.1103/PhysRevB.88.214116

    2013 doi

  41. [49]

    author X. Y. Li , author Q. Yang , author J. X. Cao , author L. Z. Sun , author Q. X. Peng , author Y. C. Zhou , and author R. X. Zhang , journal J. Phys. Chem. C volume 122 , pages 3091 ( year 2018 ), ISSN issn 1932-7447 , ://doi.org/10.1021/acs.jpcc.7b11330

    2018 doi

  42. [50]

    Nattermann , author Y

    author T. Nattermann , author Y. Shapir , and author I. Vilfan , journal Phys. Rev. B volume 42 , pages 8577 ( year 1990 ), ://link.aps.org/doi/10.1103/PhysRevB.42.8577

    1990 doi

  43. [51]

    Robels and author G

    author U. Robels and author G. Arlt , journal Journal of Applied Physics volume 73 , pages 3454 ( year 1993 ), ISSN issn 0021-8979 , ://doi.org/10.1063/1.352948

    1993 doi

  44. [52]

    Gr \"u nebohm and author T

    author A. Gr \"u nebohm and author T. Nishimatsu , journal Phys. Rev. B volume 93 , pages 134101 ( year 2016 ), ://link.aps.org/doi/10.1103/PhysRevB.93.134101

    2016 doi

  45. [53]

    Liu and author R

    author S. Liu and author R. E. Cohen , journal Appl. Phys. Lett. volume 111 , pages 082903 ( year 2017 ), ISSN issn 0003-6951 , ://aip.scitation.org/doi/10.1063/1.4989670

    2017 doi

  46. [54]

    Marton , author I

    author P. Marton , author I. Rychetsky , and author J. Hlinka , journal Phys. Rev. B volume 81 , pages 144125 ( year 2010 ), ://link.aps.org/doi/10.1103/PhysRevB.81.144125

    2010 doi

  47. [55]

    Nishimatsu , author M

    author T. Nishimatsu , author M. Iwamoto , author Y. Kawazoe , and author U. V. Waghmare , journal Phys. Rev. B volume 82 , pages 134106 ( year 2010 ), ://link.aps.org/doi/10.1103/PhysRevB.82.134106

    2010 doi

  48. [56]

    Zhong , author D

    author W. Zhong , author D. Vanderbilt , and author K. M. Rabe , journal Phys. Rev. Lett. volume 73 , pages 1861 ( year 1994 ), ://link.aps.org/doi/10.1103/PhysRevLett.73.1861

    1994 doi

  49. [57]

    Zhong , author D

    author W. Zhong , author D. Vanderbilt , and author K. M. Rabe , journal Phys. Rev. B volume 52 , pages 6301 ( year 1995 ), ://link.aps.org/doi/10.1103/PhysRevB.52.6301

    1995 doi

  50. [58]

    Mayer , author M

    author F. Mayer , author M. N. Popov , author P. Ondrejkovic , author J. Hlinka , author J. Spitaler , and author M. Deluca , journal Phys. Rev. B volume 106 , pages 224109 ( year 2022 ), ://link.aps.org/doi/10.1103/PhysRevB.106.224109

    2022 doi

  51. [59]

    Mayer , author M

    author F. Mayer , author M. Deluca , and author M. N. Popov , journal Phys. Rev. B volume 107 , pages 184307 ( year 2023 ), ://link.aps.org/doi/10.1103/PhysRevB.107.184307

    2023 doi

  52. [60]

    Erhart , author P

    author P. Erhart , author P. Tr \"a skelin , and author K. Albe , journal Phys. Rev. B volume 88 , pages 024107 ( year 2013 ), ://link.aps.org/doi/10.1103/PhysRevB.88.024107

    2013 doi

  53. [61]

    Kresse and author J

    author G. Kresse and author J. Furthm \"u ller , journal Phys. Rev. B volume 54 , pages 11169 ( year 1996 ), ://link.aps.org/doi/10.1103/PhysRevB.54.11169

    1996 doi

  54. [62]

    Close to the transition temperature, e.g.\ at 280 K the ratio of the chosen defect strength and the polarization of the pristine material increases to 0.9

    Note1, note note that the DFT informed defect strength is an approximation which does not include the change of this ratio with temperature black nor with the direction of the surrounding polarizations . Close to the transition temperature, e.g.\ at 280 K the ratio of the chos...

  55. [63]

    Note2, note black One can initialize domain structures in different ways, e.g.\ by introducing nuclei, start to equilibrate from ideal domain structure at 0 K (cf.\ Domain.py in the Github repository, https://github.com/kazats/AutoFeram ), or here, inspired by piezoresponse fo...

  56. [64]

    Jiang , author H

    author A.-Q. Jiang , author H. J. Lee , author C. S. Hwang , and author T.-A. Tang , journal Phys. Rev. B volume 80 , pages 024119 ( year 2009 ), ://link.aps.org/doi/10.1103/PhysRevB.80.024119

    2009 doi

  57. [65]

    Gao , author C

    author P. Gao , author C. T. Nelson , author J. R. Jokisaari , author S.-H. Baek , author C. W. Bark , author Y. Zhang , author E. Wang , author D. G. Schlom , author C.-B. Eom , and author X. Pan , journal Nat Commun volume 2 , pages 591 ( year 2011 ), ISSN issn 2041-1723 , :...

    2011

  58. [66]

    Foeth , author A

    author M. Foeth , author A. Sfera , author P. Stadelmann , and author P.-A. Buffat , journal Microscopy volume 48 , pages 717 ( year 1999 ), ISSN issn 1477-9986 , ://ieeexplore.ieee.org/document/8151169

    1999

  59. [67]

    van der Walt , author J

    author S. van der Walt , author J. L. Sch \"o nberger , author J. Nunez-Iglesias , author F. Boulogne , author J. D. Warner , author N. Yager , author E. Gouillart , and author T. Yu , journal PeerJ volume 2 , pages e453 ( year 2014 ), ISSN issn 2167-8359 , ://peerj.com/articles/453

    2014

  60. [68]

    Teng , author B

    author S.-H. Teng , author B. Udofia , author R. Khachaturyan , and author M. Stricker , title ICAMS-SFC / Ortho \_2023 GitLab ( year 2023 ), ://gitlab.ruhr-uni-bochum.de/icams-sfc/ortho\_2023

    2023

  61. [69]

    While the change of p_y is negligible at low temperatures, it reaches 5 \

    Note3, note note that the polarization in the +p_y domain and the wall velocity increase and decrease with time. While the change of p_y is negligible at low temperatures, it reaches 5 \

  62. [70]

    author W. N. Lawless , journal Phys. Rev. volume 175 , pages 619 ( year 1968 ), ://link.aps.org/doi/10.1103/PhysRev.175.619

    1968 doi

  63. [71]

    Teng , title Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations ( year 2025 a ), ://zenodo.org/records/14673466

    author S.-H. Teng , title Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations ( year 2025 a ), ://zenodo.org/records/14673466

    2025

  64. [72]

    Teng , title Sheng- Han Teng / fedas GitLab ( year 2025 b ), ://gitlab.ruhr-uni-bochum.de/tengssh/fedas

    author S.-H. Teng , title Sheng- Han Teng / fedas GitLab ( year 2025 b ), ://gitlab.ruhr-uni-bochum.de/tengssh/fedas

    2025

Pith tools

Reviewed August 10, 2026 · model on record in the stance chip above.