Domain Wall Reactions in Multiple-Order Parameter Ferroelectrics

Zhou, Songsong; Qin, Shihan; Rappe, Andrew M.

doi:10.1103/PhysRevLett.134.136802

Domain Wall Reactions in Multiple-Order Parameter Ferroelectrics

Journal Article · Thu Apr 03 00:00:00 EDT 2025 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.134.136802· OSTI ID:2997511

^[1]; Qin, Shihan ^[1]; ^[1]

University of Pennsylvania, Philadelphia, PA (United States)

The motion of domain walls is crucial for ferroelectric switching. Conventionally, the switching dynamics is believed to be determined by the motion of one or a few low-energy domain wall types of dominant population. Here, we challenge this conventional idea in multiple-order-parameter ferroelectrics. Using hafnia as example, we show that the multiple-order-parameter nature not only provides various mobile domain walls and defectlike immobile domain walls, but also enables the domain wall reactions. In analogy with chemical reactions where substances react to form new substances, domain walls could also react to form other domain walls during switching. We identify several elementary domain wall reaction types including synthesis, decomposition, and exchange reactions. Domain walls are continually changed by these reactions during switching so that the switching behavior reflects the statistical average of many domain wall types with distinct mobility and stability. These reactions also lead to phenomenon like remanent nuclei and defect-site nucleation that facilitate switching and lower coercive field. Finally, the concept of domain wall reaction is not limited to hafnia but can be generalized to any multiple-order-parameter ferroelectric. As a result, this Letter conceptualizes domain wall reaction, expands the theory of ferroelectric switching, and suggests a practical way for defect engineering to control switching behavior.

View Accepted Manuscript (DOE)

Research Organization:: Pennsylvania State University, University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0021118

OSTI ID:: 2997511

Alternate ID(s):: OSTI ID: 2547052

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 13 Vol. 134; ISSN 1079-7114; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (42)

Direct Observation of Negative Capacitance in Polycrystalline Ferroelectric HfO ₂ Hoffmann, Michael; Pešić, Milan; Chatterjee, Korok Advanced Functional Materials, Vol. 26, Issue 47 https://doi.org/10.1002/adfm.201602869	journal	October 2016
Involvement of Unsaturated Switching in the Endurance Cycling of Si‐doped HfO ₂ Ferroelectric Thin Films Li, Shuaidong; Zhou, Dayu; Shi, Zhixin Advanced Electronic Materials, Vol. 6, Issue 8 https://doi.org/10.1002/aelm.202000264	journal	July 2020
One Nanometer HfO ₂ ‐Based Ferroelectric Tunnel Junctions on Silicon Cheema, Suraj S.; Shanker, Nirmaan; Hsu, Cheng‐Hsiang Advanced Electronic Materials, Vol. 8, Issue 6 https://doi.org/10.1002/aelm.202100499	journal	September 2021
Hafnia and hafnia-toughened ceramics Wang, J.; Li, H. P.; Stevens, R. Journal of Materials Science, Vol. 27, Issue 20 https://doi.org/10.1007/BF00541601	journal	January 1992
Reversible work transition state theory: application to dissociative adsorption of hydrogen Mills, Gregory; Jónsson, Hannes; Schenter, Gregory K. Surface Science, Vol. 324, Issue 2-3 https://doi.org/10.1016/0039-6028(94)00731-4	journal	February 1995
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Electric field and temperature scaling of polarization reversal in silicon doped hafnium oxide ferroelectric thin films Zhou, Dayu; Guan, Yan; Vopson, Melvin M. Acta Materialia, Vol. 99 https://doi.org/10.1016/j.actamat.2015.07.035	journal	October 2015
The atomic-scale domain wall structure and motion in HfO2-based ferroelectrics: A first-principle study Ding, Weitong; Zhang, Yuke; Tao, Lingling Acta Materialia, Vol. 196 https://doi.org/10.1016/j.actamat.2020.07.012	journal	September 2020
A Graph Dynamical neural network approach for decoding dynamical states in ferroelectrics. Dhakane, Abhijeet; Xie, Tian; Yilmaz, Dundar E. Carbon Trends, Vol. 11 https://doi.org/10.1016/j.cartre.2023.100264	journal	June 2023
Cubic-to-tetragonal phase transition of HfO2 from computational study Terki, R.; Bertrand, G.; Aourag, H. Materials Letters, Vol. 62, Issue 10-11 https://doi.org/10.1016/j.matlet.2007.09.006	journal	April 2008
Unexpectedly low barrier of ferroelectric switching in HfO2 via topological domain walls Choe, Duk-Hyun; Kim, Sunghyun; Moon, Taehwan Materials Today, Vol. 50 https://doi.org/10.1016/j.mattod.2021.07.022	journal	November 2021
Stable Subloop Behavior in Ferroelectric Si-Doped HfO₂ Lee, Kyoungjun; Lee, Hyun-Jae; Lee, Tae Yoon ACS Applied Materials & Interfaces, Vol. 11, Issue 42 https://doi.org/10.1021/acsami.9b12878	journal	October 2019
Ferroelectricity in Simple Binary ZrO ₂ and HfO ₂ Müller, Johannes; Böscke, Tim S.; Schröder, Uwe Nano Letters, Vol. 12, Issue 8 https://doi.org/10.1021/nl302049k	journal	July 2012
Improper ferroelectricity in perovskite oxide artificial superlattices Bousquet, Eric; Dawber, Matthew; Stucki, Nicolas Nature, Vol. 452, Issue 7188 https://doi.org/10.1038/nature06817	journal	April 2008
Landau theory of topological defects in multiferroic hexagonal manganites Artyukhin, Sergey; Delaney, Kris T.; Spaldin, Nicola A. Nature Materials, Vol. 13, Issue 1 https://doi.org/10.1038/nmat3786	journal	October 2013
Enhanced ferroelectricity in ultrathin films grown directly on silicon Cheema, Suraj S.; Kwon, Daewoong; Shanker, Nirmaan Nature, Vol. 580, Issue 7804 https://doi.org/10.1038/s41586-020-2208-x	journal	April 2020
Ferroelectric Zr _0.5 Hf _0.5 O ₂ thin films for nonvolatile memory applications Müller, J.; Böscke, T. S.; Bräuhaus, D. Applied Physics Letters, Vol. 99, Issue 11 https://doi.org/10.1063/1.3636417	journal	September 2011
Phase transitions in ferroelectric silicon doped hafnium oxide Böscke, T. S.; Teichert, St.; Bräuhaus, D. Applied Physics Letters, Vol. 99, Issue 11 https://doi.org/10.1063/1.3636434	journal	September 2011
Co-sputtering yttrium into hafnium oxide thin films to produce ferroelectric properties Olsen, T.; Schröder, U.; Müller, S. Applied Physics Letters, Vol. 101, Issue 8 https://doi.org/10.1063/1.4747209	journal	August 2012
On the structural origins of ferroelectricity in HfO ₂ thin films Sang, Xiahan; Grimley, Everett D.; Schenk, Tony Applied Physics Letters, Vol. 106, Issue 16 https://doi.org/10.1063/1.4919135	journal	April 2015
Al-, Y-, and La-doping effects favoring intrinsic and field induced ferroelectricity in HfO ₂ : A first principles study Materlik, Robin; Künneth, Christopher; Falkowski, Max Journal of Applied Physics, Vol. 123, Issue 16 https://doi.org/10.1063/1.5021746	journal	April 2018
Perspective on the switching behavior of HfO ₂ -based ferroelectrics Wang, Chenxi; Qiao, Huimin; Kim, Yunseok Journal of Applied Physics, Vol. 129, Issue 1 https://doi.org/10.1063/5.0035652	journal	January 2021
Improper ferroelectrics Levanyuk, A. P.; Sannikov, Daniil G. Soviet Physics Uspekhi, Vol. 17, Issue 2 https://doi.org/10.1070/PU1974v017n02ABEH004336	journal	February 1974
Nucleation mechanism of multiple-order parameter ferroelectric domain wall motion in hafnia Zhou, Songsong; Rappe, Andrew M. Proceedings of the National Academy of Sciences, Vol. 122, Issue 1 https://doi.org/10.1073/pnas.2406316122	journal	December 2024
Phase competition in HfO 2 with applied electric field from first principles Qi, Y.; Rabe, Karin M. Physical Review B, Vol. 102, Issue 21 https://doi.org/10.1103/PhysRevB.102.214108	journal	December 2020
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initio study of ferroelectric domain walls in PbTiO 3 Meyer, B.; Vanderbilt, David Physical Review B, Vol. 65, Issue 10 https://doi.org/10.1103/PhysRevB.65.104111	journal	March 2002
Antiferroelectricity in thin-film ZrO 2 from first principles Reyes-Lillo, Sebastian E.; Garrity, Kevin F.; Rabe, Karin M. Physical Review B, Vol. 90, Issue 14 https://doi.org/10.1103/PhysRevB.90.140103	journal	October 2014
Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling Benedek, Nicole A.; Fennie, Craig J. Physical Review Letters, Vol. 106, Issue 10 https://doi.org/10.1103/PhysRevLett.106.107204	journal	March 2011
Crystal Stability and the Theory of Ferroelectricity Cochran, W. Physical Review Letters, Vol. 3, Issue 9 https://doi.org/10.1103/PhysRevLett.3.412	journal	November 1959
Nanosecond Domain Wall Dynamics in Ferroelectric Pb ( Zr , Ti ) O 3 Thin Films Grigoriev, Alexei; Do, Dal-Hyun; Kim, Dong Min Physical Review Letters, Vol. 96, Issue 18 https://doi.org/10.1103/PhysRevLett.96.187601	journal	May 2006
Trilinear-coupling-driven ferroelectricity in HfO 2 Delodovici, Francesco; Barone, Paolo; Picozzi, Silvia Physical Review Materials, Vol. 5, Issue 6 https://doi.org/10.1103/PhysRevMaterials.5.064405	journal	June 2021
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Strain-induced antipolar phase in hafnia stabilizes robust thin-film ferroelectricity Zhou, Songsong; Zhang, Jiahao; Rappe, Andrew M. Science Advances, Vol. 8, Issue 47 https://doi.org/10.1126/sciadv.add5953	journal	November 2022
Ferroelectricity at the Nanoscale: Local Polarization in Oxide Thin Films and Heterostructures Ahn, C. H. Science, Vol. 303, Issue 5657 https://doi.org/10.1126/science.1092508	journal	January 2004
Ferroelectric Memories Scott, J. F.; Paz de Araujo, C. A. Science, Vol. 246, Issue 4936 https://doi.org/10.1126/science.246.4936.1400	journal	December 1989
Scale-free ferroelectricity induced by flat phonon bands in HfO ₂ Lee, Hyun-Jae; Lee, Minseong; Lee, Kyoungjun Science, Vol. 369, Issue 6509 https://doi.org/10.1126/science.aba0067	journal	July 2020
Hybrid Improper Ferroelectricity: A Theoretical, Computational, and Synthetic Perspective Benedek, Nicole A.; Hayward, Michael A. Annual Review of Materials Research, Vol. 52, Issue 1 https://doi.org/10.1146/annurev-matsci-080819-010313	journal	July 2022
Ferroelectric Hafnium Oxide Based Materials and Devices: Assessment of Current Status and Future Prospects Müller, J.; Polakowski, P.; Mueller, S. ECS Journal of Solid State Science and Technology, Vol. 4, Issue 5 https://doi.org/10.1149/2.0081505jss	journal	January 2015
Ferroelectric hafnium oxide for ferroelectric random-access memories and ferroelectric field-effect transistors Mikolajick, Thomas; Slesazeck, Stefan; Park, Min Hyuk MRS Bulletin, Vol. 43, Issue 5 https://doi.org/10.1557/mrs.2018.92	journal	May 2018

Similar Records

Nucleation mechanism of multiple-order parameter ferroelectric domain wall motion in hafnia

Journal Article · Mon Dec 30 19:00:00 EST 2024 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:2484242

Reversible long-range domain wall motion in an improper ferroelectric

Journal Article · Tue Feb 18 19:00:00 EST 2025 · Nature Communications · OSTI ID:2586828

Related Subjects

36 MATERIALS SCIENCE
domain wall motion
ferroelectricity
ferroelectrics
first-principles calculations

Domain Wall Reactions in Multiple-Order Parameter Ferroelectrics

Citation Formats

References (42)

Similar Records

Related Subjects