Chemical control of polarization in thin strained films of a multiaxial ferroelectric: Phase diagrams and polarization rotation

Morozovska, Anna N.; Eliseev, Eugene A.; Biswas, Arpan; Shevliakova, Hanna V.; Morozovsky, Nicholas V.; Kalinin, Sergei V.

doi:10.1103/physrevb.105.094112

Chemical control of polarization in thin strained films of a multiaxial ferroelectric: Phase diagrams and polarization rotation

Journal Article · Wed Mar 23 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.094112· OSTI ID:1869110

^[1]; ^[2]; ^[3]; ^[1]; ^[1]; ^[3]

National Academy of Sciences of Ukraine, Kyiv (Ukraine). Inst. of Physics
National Academy of Sciences of Ukraine, Kyiv (Ukraine). Inst. for Problems of Materials Science
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

The emergent behaviors in thin films of a multiaxial ferroelectric (FE) due to electrochemical coupling between the rotating polarization and surface ions are explored within the framework of the 2–4 Landau-Ginzburg-Devonshire (LGD) thermodynamic potential combined with the Stephenson-Highland (SH) approach. The combined LGD-SH approach allows us to describe the electrochemical switching and rotation of a polarization vector in a multiaxial ferroelectric film covered by surface ions with a charge density defined by the oxygen pressure. In this work, we calculate phase diagrams, analyze the dependence of polarization components on the applied voltage, and discuss the peculiarities of quasistatic ferroelectric, dielectric, and piezoelectric hysteresis loops in thin strained multiaxial ferroelectric films. The nonlinear surface screening by oxygen ions makes the diagrams very different from the known diagrams of, e.g., strained BaTiO₃ films. Quite unexpectedly, we predict the appearance of ferroelectric reentrant phases. The obtained results point to the possibility to control the appearance and features of ferroelectric, dielectric, and piezoelectric hysteresis in multiaxial FE films covered with surface ions by varying their concentration via the partial oxygen pressure. The LGD-SH description of a multiaxial FE film can be further implemented within the Bayesian optimization framework, paving the way toward predictive materials optimization.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Research Foundation of Ukraine; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0021118

OSTI ID:: 1869110

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 9 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (74)

Electrostatic Energy of Ferroelectrics with Nonhomogeneous Distributions of Polarization and Free Charges Marvan, M.; Fousek, J. physica status solidi (b), Vol. 208, Issue 2 https://doi.org/10.1002/(SICI)1521-3951(199808)208:2%3C523::AID-PSSB523%3E3.0.CO;2-T	journal	August 1998
Ferroelectric Lithography of Multicomponent Nanostructures Kalinin, S. V.; Bonnell, D. A.; Alvarez, T. Advanced Materials, Vol. 16, Issue 910 https://doi.org/10.1002/adma.200305702	journal	May 2004
Mechanism of the Switchable Photovoltaic Effect in Ferroelectric BiFeO3 Yi, H. T.; Choi, T.; Choi, S. G. Advanced Materials, Vol. 23, Issue 30 https://doi.org/10.1002/adma.201100805	journal	June 2011
Origin of Temperature-Dependent Ferroelectricity in Si-Doped HfO ₂ Park, Min Hyuk; Chung, Ching-Chang; Schenk, Tony Advanced Electronic Materials, Vol. 4, Issue 4 https://doi.org/10.1002/aelm.201700489	journal	March 2018
Domains in Ferroic Crystals and Thin Films Tagantsev, Alexander K.; Cross, L. Eric; Fousek, Jan https://doi.org/10.1007/978-1-4419-1417-0	book	January 2010
Depolarization in modeling nano-scale ferroelectrics using the Landau free energy functional Woo, C. H.; Zheng, Yue Applied Physics A, Vol. 91, Issue 1 https://doi.org/10.1007/s00339-007-4355-4	journal	December 2007
Nontrivial temperature behavior of the carrier concentration in graphene on ferroelectric substrate with domain walls Kurchak, Anatolii I.; Morozovska, Anna N.; Eliseev, Eugene A. Acta Materialia, Vol. 155 https://doi.org/10.1016/j.actamat.2018.04.036	journal	August 2018
Control of polarization reversal temperature behavior by surface screening in thin ferroelectric films Morozovska, Anna N.; Eliseev, Eugene A.; Vorotiahin, Ivan S. Acta Materialia, Vol. 160 https://doi.org/10.1016/j.actamat.2018.08.041	journal	November 2018
Insights into the modeling of adsorption isotherm systems Foo, K. Y.; Hameed, B. H. Chemical Engineering Journal, Vol. 156, Issue 1 https://doi.org/10.1016/j.cej.2009.09.013	journal	January 2010
Multi-objective Bayesian materials discovery: Application on the discovery of precipitation strengthened NiTi shape memory alloys through micromechanical modeling Solomou, Alexandros; Zhao, Guang; Boluki, Shahin Materials & Design, Vol. 160 https://doi.org/10.1016/j.matdes.2018.10.014	journal	December 2018
Multi-Objective Bayesian Global Optimization using expected hypervolume improvement gradient Yang, Kaifeng; Emmerich, Michael; Deutz, André Swarm and Evolutionary Computation, Vol. 44 https://doi.org/10.1016/j.swevo.2018.10.007	journal	February 2019
Exploring Responses of Contact Kelvin Probe Force Microscopy in Triple-Cation Double-Halide Perovskites Kim, Dohyung; Vasudevan, Rama K.; Higgins, Kate The Journal of Physical Chemistry C, Vol. 125, Issue 22 https://doi.org/10.1021/acs.jpcc.1c02474	journal	May 2021
Thermal Conductivity of Aluminum Scandium Nitride for 5G Mobile Applications and Beyond Song, Yiwen; Perez, Carlos; Esteves, Giovanni ACS Applied Materials & Interfaces, Vol. 13, Issue 16 https://doi.org/10.1021/acsami.1c02912	journal	April 2021
Oxygen-Valve Formed in Cobaltite-Based Heterostructures by Ionic Liquid and Ferroelectric Dual-Gating Gu, Youdi; Xu, Kun; Song, Cheng ACS Applied Materials & Interfaces, Vol. 11, Issue 21 https://doi.org/10.1021/acsami.9b02442	journal	May 2019
Atomic Polarization and Local Reactivity on Ferroelectric Surfaces: A New Route toward Complex Nanostructures Kalinin, S. V.; Bonnell, D. A.; Alvarez, T. Nano Letters, Vol. 2, Issue 6 https://doi.org/10.1021/nl025556u	journal	June 2002
Screening Phenomena on Oxide Surfaces and Its Implications for Local Electrostatic and Transport Measurements Kalinin, Sergei V.; Bonnell, Dawn A. Nano Letters, Vol. 4, Issue 4 https://doi.org/10.1021/nl0350837	journal	April 2004
Ferroelectric Phase Transition in Individual Single-Crystalline BaTiO ₃ Nanowires Spanier, Jonathan E.; Kolpak, Alexie M.; Urban, Jeffrey J. Nano Letters, Vol. 6, Issue 4 https://doi.org/10.1021/nl052538e	journal	April 2006
A Taxonomy of Global Optimization Methods Based on Response Surfaces Jones, Donald R. Journal of Global Optimization, Vol. 21, Issue 4, p. 345-383 https://doi.org/10.1023/A:1012771025575	journal	December 2001
Fatigue-free ferroelectric capacitors with platinum electrodes de Araujo, C. A-Paz; Cuchiaro, J. D.; McMillan, L. D. Nature, Vol. 374, Issue 6523 https://doi.org/10.1038/374627a0	journal	April 1995
Origin of the dielectric dead layer in nanoscale capacitors Stengel, Massimiliano; Spaldin, Nicola A. Nature, Vol. 443, Issue 7112 https://doi.org/10.1038/nature05148	journal	October 2006
Mixed electrochemical–ferroelectric states in nanoscale ferroelectrics Yang, Sang Mo; Morozovska, Anna N.; Kumar, Rajeev Nature Physics, Vol. 13, Issue 8 https://doi.org/10.1038/nphys4103	journal	May 2017
Deterministic optical control of room temperature multiferroicity in BiFeO3 thin films Liou, Yi-De; Chiu, Yu-You; Hart, Ryan Thomas Nature Materials, Vol. 18, Issue 6 https://doi.org/10.1038/s41563-019-0348-x	journal	May 2019
Photoflexoelectric effect in halide perovskites Shu, Longlong; Ke, Shanming; Fei, Linfeng Nature Materials, Vol. 19, Issue 6 https://doi.org/10.1038/s41563-020-0659-y	journal	April 2020
Flexoelectronics of centrosymmetric semiconductors Wang, Longfei; Liu, Shuhai; Feng, Xiaolong Nature Nanotechnology, Vol. 15, Issue 8 https://doi.org/10.1038/s41565-020-0700-y	journal	June 2020
Multi-objective Optimization for Materials Discovery via Adaptive Design Gopakumar, Abhijith M.; Balachandran, Prasanna V.; Xue, Dezhen Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-21936-3	journal	February 2018
Surface charged species and electrochemistry of ferroelectric thin films Domingo, Neus; Gaponenko, Iaroslav; Cordero-Edwards, Kumara Nanoscale, Vol. 11, Issue 38 https://doi.org/10.1039/C9NR05526F	journal	January 2019
Phenomenologically derived electric field-temperature phase diagrams and piezoelectric coefficients for single crystal barium titanate under fields along different axes Bell, A. J. Journal of Applied Physics, Vol. 89, Issue 7 https://doi.org/10.1063/1.1352682	journal	April 2001
Direct effect of illumination on ferroelectric properties of lead zirconate titanate thin films Kholkin, A. L.; Iakovlev, S. O.; Baptista, J. L. Applied Physics Letters, Vol. 79, Issue 13 https://doi.org/10.1063/1.1402639	journal	September 2001
H2O vapor-induced leakage degradation of Pb(Zr,Ti)O3 thin-film capacitors with Pt and IrO2 electrodes Baniecki, J. D.; Cross, J. S.; Tsukada, M. Applied Physics Letters, Vol. 81, Issue 20 https://doi.org/10.1063/1.1519359	journal	November 2002
Domain texture distributions in tetragonal lead zirconate titanate by x-ray and neutron diffraction Jones, Jacob L.; Slamovich, Elliott B.; Bowman, Keith J. Journal of Applied Physics, Vol. 97, Issue 3 https://doi.org/10.1063/1.1849821	journal	February 2005
Interface-induced phenomena in polarization response of ferroelectric thin films Tagantsev, A. K.; Gerra, G. Journal of Applied Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.2337009	journal	September 2006
Photoinduced charge dynamics on BaTiO3 (001) surface characterized by scanning probe microscopy Shao, Rui; Nikiforov, Maxim P.; Bonnell, Dawn A. Applied Physics Letters, Vol. 89, Issue 11 https://doi.org/10.1063/1.2348776	journal	September 2006
Physics of the ferroelectric nonvolatile memory field effect transistor Miller, S. L.; McWhorter, P. J. Journal of Applied Physics, Vol. 72, Issue 12 https://doi.org/10.1063/1.351910	journal	December 1992
Domain configurations due to multiple misfit relaxation mechanisms in epitaxial ferroelectric thin films. I. Theory Speck, J. S.; Pompe, W. Journal of Applied Physics, Vol. 76, Issue 1 https://doi.org/10.1063/1.357097	journal	July 1994
Domain configurations due to multiple misfit relaxation mechanisms in epitaxial ferroelectric thin films. II. Experimental verification and implications Speck, J. S.; Seifert, A.; Pompe, W. Journal of Applied Physics, Vol. 76, Issue 1 https://doi.org/10.1063/1.357098	journal	July 1994
Domain configurations due to multiple misfit relaxation mechanisms in epitaxial ferroelectric thin films. III. Interfacial defects and domain misorientations Speck, J. S.; Daykin, A. C.; Seifert, A. Journal of Applied Physics, Vol. 78, Issue 3 https://doi.org/10.1063/1.360267	journal	August 1995
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
Dynamic properties of relaxor ferroelectrics Glinchuk, M. D.; Stephanovich, V. A. Journal of Applied Physics, Vol. 85, Issue 3 https://doi.org/10.1063/1.369316	journal	February 1999
Piezoresponse of ferroelectric films in ferroionic states: Time and voltage dynamics Morozovska, Anna N.; Eliseev, Eugene A.; Morozovsky, Nicholas V. Applied Physics Letters, Vol. 110, Issue 18 https://doi.org/10.1063/1.4979824	journal	May 2017
The Physics of Ferroelectric Memories Auciello, Orlando; Scott, James F.; Ramesh, Ramamoorthy Physics Today, Vol. 51, Issue 7 https://doi.org/10.1063/1.882324	journal	July 1998
Ferroelectrics everywhere: Ferroelectricity in magnesium substituted zinc oxide thin films Ferri, Kevin; Bachu, Saiphaneendra; Zhu, Wanlin Journal of Applied Physics, Vol. 130, Issue 4 https://doi.org/10.1063/5.0053755	journal	July 2021
Strongly temperature dependent ferroelectric switching in AlN, Al _1-x Sc _x N, and Al _1-x B _x N thin films Zhu, Wanlin; Hayden, John; He, Fan Applied Physics Letters, Vol. 119, Issue 6 https://doi.org/10.1063/5.0057869	journal	August 2021
Multi-objective Bayesian optimization of ferroelectric materials with interfacial control for memory and energy storage applications Biswas, Arpan; Morozovska, Anna N.; Ziatdinov, Maxim Journal of Applied Physics, Vol. 130, Issue 20 https://doi.org/10.1063/5.0068903	journal	November 2021
Ultrathin oxide films and interfaces for electronics and spintronics Bibes, Manuel; Villegas, Javier E.; Barthélémy, Agnès Advances in Physics, Vol. 60, Issue 1 https://doi.org/10.1080/00018732.2010.534865	journal	February 2011
Landau Expansion for Ferroelectrics: Which Variable to Use? Tagantsev, Alexander K. Ferroelectrics, Vol. 375, Issue 1 https://doi.org/10.1080/00150190802437746	journal	December 2008
Scanning force microscopy of ferroelectric crystals Eng, L. M.; Friedrich, M.; Fousek, J. Ferroelectrics, Vol. 186, Issue 1 https://doi.org/10.1080/00150199608218030	journal	September 1996
Evaluation of electrically polar substances by electric scanning force microscopy. Part I: Measurement signals due to maxwell stress Franke, K.; Weihnacht, M. Ferroelectrics Letters Section, Vol. 19, Issue 1-2 https://doi.org/10.1080/07315179508205938	journal	March 1995
Surface-screening mechanisms in ferroelectric thin films and their effect on polarization dynamics and domain structures Kalinin, Sergei V.; Kim, Yunseok; Fong, Dillon D. Reports on Progress in Physics, Vol. 81, Issue 3 https://doi.org/10.1088/1361-6633/aa915a	journal	January 2018
Elastic and Piezoelectric Coefficients of Single-Crystal Barium Titanate Berlincourt, Don; Jaffe, Hans Physical Review, Vol. 111, Issue 1 https://doi.org/10.1103/PhysRev.111.143	journal	July 1958
Effect of Surface Ionic Screening on Polarization Reversal and Phase Diagrams in Thin Antiferroelectric Films for Information and Energy Storage Morozovska, Anna N.; Eliseev, Eugene A.; Biswas, Arpan Physical Review Applied, Vol. 16, Issue 4 https://doi.org/10.1103/PhysRevApplied.16.044053	journal	October 2021
Phenomenological model of a 90° domain wall in Ba Ti O 3 -type ferroelectrics Hlinka, J.; Márton, P. Physical Review B, Vol. 74, Issue 10 https://doi.org/10.1103/PhysRevB.74.104104	journal	September 2006
Screening and retardation effects on 180 ° -domain wall motion in ferroelectrics: Wall velocity and nonlinear dynamics due to polarization-screening charge interactions Eliseev, E. A.; Morozovska, A. N.; Svechnikov, G. S. Physical Review B, Vol. 78, Issue 24 https://doi.org/10.1103/PhysRevB.78.245409	journal	December 2008
Equilibrium and stability of polarization in ultrathin ferroelectric films with ionic surface compensation Stephenson, G. Brian; Highland, Matthew J. Physical Review B, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRevB.84.064107	journal	August 2011
Electrochemical ferroelectric switching: Origin of polarization reversal in ultrathin films Bristowe, N. C.; Stengel, Massimiliano; Littlewood, P. B. Physical Review B, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRevB.85.024106	journal	January 2012
Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin films Cao, Ye; Kalinin, Sergei V. Physical Review B, Vol. 94, Issue 23 https://doi.org/10.1103/PhysRevB.94.235444	journal	December 2016
Ferroionic states in ferroelectric thin films Morozovska, Anna N.; Eliseev, Eugene A.; Morozovsky, Nicholas V. Physical Review B, Vol. 95, Issue 19 https://doi.org/10.1103/PhysRevB.95.195413	journal	May 2017
Effect of surface ionic screening on the polarization reversal scenario in ferroelectric thin films: Crossover from ferroionic to antiferroionic states Morozovska, Anna N.; Eliseev, Eugene A.; Kurchak, Anatolii I. Physical Review B, Vol. 96, Issue 24 https://doi.org/10.1103/PhysRevB.96.245405	journal	December 2017
Reversible Chemical Switching of a Ferroelectric Film Wang, R. V.; Fong, D. D.; Jiang, F. Physical Review Letters, Vol. 102, Issue 4 https://doi.org/10.1103/PhysRevLett.102.047601	journal	January 2009
Polarization Switching without Domain Formation at the Intrinsic Coercive Field in Ultrathin Ferroelectric PbTiO 3 Highland, Matthew J.; Fister, Timothy T.; Richard, Marie-Ingrid Physical Review Letters, Vol. 105, Issue 16 https://doi.org/10.1103/PhysRevLett.105.167601	journal	October 2010
Equilibrium Polarization of Ultrathin PbTiO 3 with Surface Compensation Controlled by Oxygen Partial Pressure Highland, M. J.; Fister, T. T.; Fong, D. D. Physical Review Letters, Vol. 107, Issue 18 https://doi.org/10.1103/PhysRevLett.107.187602	journal	October 2011
Interplay of Couplings between Antiferrodistortive, Ferroelectric, and Strain Degrees of Freedom in Monodomain PbTiO 3 / SrTiO 3 Superlattices Aguado-Puente, Pablo; García-Fernández, Pablo; Junquera, Javier Physical Review Letters, Vol. 107, Issue 21 https://doi.org/10.1103/PhysRevLett.107.217601	journal	November 2011
Diffuse phase transitions and random-field-induced domain states of the ‘‘relaxor’’ ferroelectric PbMg 1 / 3 Nb 2 / 3 O 3 Westphal, V.; Kleemann, W.; Glinchuk, M. D. Physical Review Letters, Vol. 68, Issue 6 https://doi.org/10.1103/PhysRevLett.68.847	journal	February 1992
Nanoscale Visualization and Control of Ferroelectric Domains by Atomic Force Microscopy Kolosov, Oleg; Gruverman, Alexei; Hatano, Jun Physical Review Letters, Vol. 74, Issue 21 https://doi.org/10.1103/PhysRevLett.74.4309	journal	May 1995
Effect of Mechanical Boundary Conditions on Phase Diagrams of Epitaxial Ferroelectric Thin Films Pertsev, N. A.; Zembilgotov, A. G.; Tagantsev, A. K. Physical Review Letters, Vol. 80, Issue 9 https://doi.org/10.1103/PhysRevLett.80.1988	journal	March 1998
Observation of Nanoscale 180 ° Stripe Domains in Ferroelectric P b T i O 3 Thin Films Streiffer, S. K.; Eastman, J. A.; Fong, D. D. Physical Review Letters, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevLett.89.067601	journal	July 2002
Stabilization of Monodomain Polarization in Ultrathin PbTiO 3 Films Fong, D. D.; Kolpak, A. M.; Eastman, J. A. Physical Review Letters, Vol. 96, Issue 12, Article No. 127601 https://doi.org/10.1103/PhysRevLett.96.127601	journal	March 2006
A Multi-Objective Bayesian Optimization Approach Using the Weighted Tchebycheff Method Biswas, Arpan; Fuentes, Claudio; Hoyle, Christopher Journal of Mechanical Design, Vol. 144, Issue 1 https://doi.org/10.1115/1.4051787	journal	August 2021
APPLIED PHYSICS: Tunneling Across a Ferroelectric Tsymbal, E. Y. Science, Vol. 313, Issue 5784 https://doi.org/10.1126/science.1126230	journal	July 2006
Polarization Control of Electron Tunneling into Ferroelectric Surfaces Maksymovych, P.; Jesse, S.; Yu, P. Science, Vol. 324, Issue 5933 https://doi.org/10.1126/science.1171200	journal	June 2009
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
Ferroelectric Field Effect Transistor Based on Epitaxial Perovskite Heterostructures Mathews, S. Science, Vol. 276, Issue 5310 https://doi.org/10.1126/science.276.5310.238	journal	April 1997
Local, Nonvolatile Electronic Writing of Epitaxial Pb(Zr0.52Ti0.48)O3/SrRuO3 Heterostructures Ahn, C. H. Science, Vol. 276, Issue 5315 https://doi.org/10.1126/science.276.5315.1100	journal	May 1997
Strain Tuning of Ferroelectric Thin Films Schlom, Darrell G.; Chen, Long-Qing; Eom, Chang-Beom Annual Review of Materials Research, Vol. 37, Issue 1 https://doi.org/10.1146/annurev.matsci.37.061206.113016	journal	August 2007

Similar Records

Effect of Surface Ionic Screening on Polarization Reversal and Phase Diagrams in Thin Antiferroelectric Films for Information and Energy Storage

Journal Article · Tue Oct 26 20:00:00 EDT 2021 · Physical Review Applied · OSTI ID:1865691

Q-POP-Thermo: A general-purpose thermodynamics solver for ferroelectric materials

Journal Article · Tue May 31 20:00:00 EDT 2022 · Computer Physics Communications · OSTI ID:1977049

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
electric polarization
ferroelectricity
phase diagrams
surface states
thin films

Chemical control of polarization in thin strained films of a multiaxial ferroelectric: Phase diagrams and polarization rotation

Citation Formats

References (74)

Similar Records

Related Subjects