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Workshops

Ferroelectric Domain Walls

November 13, 2017 to November 15, 2017
Location : CECAM-ISR

Organisers

  • Oswaldo Dieguez (Tel Aviv University, Israel)
  • Jorge Iniguez (Institut de Ciència de Materiales de Barcelona (ICMAB), Spain)
  • Ilya Grinberg (Department of Chemistry, Bar Ilan University, Israel)

Supports

   CECAM

Tel Aviv University, Faculty of Engineering

Tel Aviv University, Vicepresident of Research

Israel Science Foundation

Description

You can visit the Workshop main webpage.

Ferroelectrics are materials with a spontaneous electric polarization that can be reoriented by an external electric field, a property that lends itself to key applications in electronics. This polarization typically points in different directions for different regions of the ferroelectric. In analogy with ferromagnetism, each region with a uniform polarization is called a domain, and the thin boundary between adjacent domains is a domain wall. Domain walls dramatically affect the properties of ferroelectrics [1–10]. Experimentally, it is difficult to characterize domain walls with atomic resolution, since in many cases this involves measuring atom positions with bettern than 0.05 A accuracy. Exam- ˚ ples of recent work in this regard are the first high-resolution transmission electron microscopy results on single crystals of BiFeO3 [11] and the high spatial resolution study of ErMnO3 using X-ray photoemission electron microscopy [12]. In this context, atomistic simulation calculations have emerged as a powerful complementary tool to experimental studies in unravelling the properties of these walls and how they affect the material where they are present. Moreover, ferroelectric domain walls are one of the simplest two-dimensional defects in crystals, so they represent a good test case in the quest of computational methods to tackle defects in solids, a necesary step towards the goal of modeling realistic materials. A substantial amount of recent work in this field is related to the discovery of electronic conductivity in the domain walls of insulating BiFeO3 [13], a phenomenon that can turn these walls into nanoscale functional elements [14–20]. A possible mechanism for this conduction is related to the presence of charged domain walls; in principle, these are electrostatically unfavourable, but they seem to form is some cases [21–23]. Other possible mechanisms involve point deffects, that are relevant in the study of domain walls because, among other things, they can pin the walls in place [24,25]. This is important in connection to the dynamics of the walls, another topic of intense research [26–28], which in turn relates to the polarization switching mechanisms [29–37]. Other relevant recent research activities have to do with the interplay between ferroelectric and magnetic domain walls in hexagonal manganites [38–44], the control and manipulation of domain wall motion [45, 46], the relation of domain walls with flexoelectricity [47, 48], the possibility of using domain walls as a reactive area for structures not achievable by conventional means [49] or to manipulate materials such as graphene [50], the role of domain walls in organometal halide perovskites used in solar cells [51], and the presence of ferroelectric domain walls in non-ferroelectric materials [52]. Many of the recent references that we have cited so far report experimental results together with theoretical or computational analysis to help to their understanding. Typical computational methods used in this context include those based on thermodynamic Landau-GinzburgDevonshire theory [16, 18, 21, 22, 29, 31, 32, 36, 39, 41–43, 48, 52], effective Hamiltonians [11, 26], molecular dynamics with classical potentials [35, 37], and density-functional theory [13, 22, 25, 36, 40–42, 49–51]. Apart from helping to understand the results of particular experiments, computational methods have also provided general insights into the structure, energetics, and behaviour of domain walls, starting with pioneering work on simple perovskites [53–58] and reaching recently more complicated configurations [59–64]. These methods have recently been used to make predictions such as that domain-wall motion can give rise to negative capacitance [65].

Our workshop will bring together researchers in fields related to ferroelectric domain walls. This includes scientists using models which are solved with the help of computers—from models based on Landau-Ginzburg-Devonshire theory to models based on density-functional theory. It also includes experimentalists, since we believe that their view is important regarding how calculations can best contribute to the field. The workshop will maximize scientific interaction between attendees, with the following goals in mind: • To refine the attendees’ picture of the state of the art regarding ferroelectric domain walls properties and applications, focusing on what are the open problems, and what are the opportunities for development of new computational methodology. • To allow the interaction between computational researchers with different methodology backgrounds, in order to foster opportunities for designing hybrid approaches. • To allow the interation between computational researchers and experimentalists, so that open problems can be discussed and new approaches can be envisioned.

References

[1] W. Kanzig, ¨ Ferroelectrics and Antiferroelectrics, edited by F. Seitz, T.P. Das, D. Turnbull, and E.L. Hahn, Solid
State Physics 4, Academic Press (1957).
[2] F. Jona and G. Shirane, Ferroelectric Crystals, Dover Publications (1993).
[3] M. Lines and A. Glass, Principles and applications of ferroelectrics and related materials, Clarendon Press, Oxford
(1979).
[4] G.H. Haertling, Ferroelectric Ceramics: History and Technology, Journal of the American Ceramic Society 82, 797
(1999).
[5] K.A. Rabe, C.H. Ahn, and J.M. Triscone (eds.), Physics of Ferroelectrics: A Modern Perspective, Springer (2007).
[6] A.K. Tagantsev, L.E. Cross, and J. Fousek, Domains in Ferroic Crystals and Thin Films, Springer (2010).
[7] Y. Xu, Ferroelectric Materials and Their Applications, Elsevier (2013).
[8] D. Damjanovic, Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics, Reports on
Progress in Physics 61, 1267 (1998).
[9] G. Catalan, J. Seidel, R. Ramesh, and J. Scott, Domain wall nanoelectronics, Reviews of Modern Physics 84, 119
(2012).
[10] A. Pramanick, A.D. Prewitt, J. Forrester, and J.L. Jones, Domains, Domain Walls and Defects in Perovskite Ferroelectric
Oxides: A Review of Present Understanding and Recent Contributions, Critical Reviews in Solid State and
Materials Sciences 37, 243 (2012).
[11] C.-L. Jia, L. Jin, D. Wang, S.-B. Mi, M. Alexe, D. Hesse, H. Reichlova, X. Marti, L. Bellaiche, and K.W. Urban,
Nanodomains and nanometer-scale disorder in multiferroic bismuth ferrite single crystals, Acta Materialia 82, 356
(2015).
[12] J. Schaab, I.P. Krug, F. Nickel, D.M. Gottlob, H. Doganay, A. Cano, M. Hentschel, Z. Yan, E. Bourret, C.M. ˘
Schneider, R. Ramesh, and D. Meier, Imaging and characterization of conducting ferroelectric domain walls by photoemission
electron microscopy, Applied Physics Letters 104, 232904 (2014).
[13] J. Seidel, L.W. Martin, Q. He, Q. Zhan, Y.-H. Chu, A. Rother, M.E. Hawkridge, P. Maksymovych, P. Yu, M.
Gajek, N. Balke, S.V. Kalinin, S. Gemming, F. Wang, G. Catalan, J.F. Scott, N.A. Spaldin, J. Orenstein, and R.
Ramesh, Conduction at domain walls in oxide multiferroics, Nature Materials 8, 229 (2009).
[14] A. Bhatnagar, A. Roy Chaudhuri, Y. Heon Kim, D. Hesse, and M. Alexe, Role of domain walls in the abnormal
photovoltaic effect in BiFeO3, Nature Communications 4, 2835 (2013).
[15] J. Seidel, G. Singh-Bhalla, Q. He, S.-Y. Yang, Y.-H. Chu, and R. Ramesh, Domain wall functionality in BiFeO3,
Phase Transitions 86, 53 (2013).
[16] R.K. Vasudevan, W. Wu, J.R. Guest, A.P. Baddorf, A.N. Morozovska, E.A. Eliseev, N. Balke, V. Nagarajan, P.
Maksymovych, and S.V. Kalinin, Domain Wall Conduction and Polarization-Mediated Transport in Ferroelectrics,
Advanced Functional Materials 23, 2592 (2013).
[17] J.H. Lee, I. Fina, X. Marti, Y.H. Kim, D. Hesse, and M. Alexe, Spintronic Functionality of BiFeO3 Domain Walls,
Adv. Mater. 26, 7078 (2014).
[18] T.T.A. Lummen, Y. Gu, J. Wang, S. Lei, F. Xue, A. Kumar, A.T. Barnes, E. Barnes, S. Denev, A. Belianinov,
M. Holt, A.N. Morozovska, S.V. Kalinin, L.-Q. Chen, and V. Gopalan, Thermotropic phase boundaries in classic
ferroelectrics, Nature Communications 5, 3172 (2014).
[19] A. Crassous, T. Sluka, A.K. Tagantsev, and N. Setter, Polarization charge as a reconfigurable quasi-dopant in ferroelectric
thin films, Nature Nanotechnology 10, 614 (2015).
[20] A. Tselev, P. Yu, Y. Cao, L.R. Dedon, L.W. Martin, S.V. Kalinin, and P. Maksymovych, Microwave a.c. conductivity
of domain walls in ferroelectric thin films, Nature Communications 7, 11630 (2016).
[21] T. Sluka, A.K. Tagantsev, P. Bednyakov, and N. Setter, Free-electron gas at charged domain walls in insulating
BaTiO3, Nat Commun 4, 1808 (2013).
[22] Y.-M. Kim, A. Morozovska, E. Eliseev, M.P. Oxley, R. Mishra, S.M. Selbach, T. Grande, S.T. Pantelides, S.V.
Kalinin, and A.Y. Borisevich, Direct observation of ferroelectric field effect and vacancy-controlled screening at the
BiFeO3/LaxSr1xMnO3 interface, Nature Materials 13, 1019 (2014).
[23] Y.S. Oh, X. Luo, F.-T. Huang, Y. Wang, and S.-W. Cheong, Experimental demonstration of hybrid improper ferroelectricity
and the presence of abundant charged walls in (Ca,Sr)3Ti2O7 crystals, Nature Materials 14, 407 (2015).
[24] T. Rojac, A. Bencan, B. Malic, G. Tutuncu, J.L. Jones, J.E. Daniels, and D. Damjanovic, BiFeO3 Ceramics: Processing,
Electrical, and Electromechanical Properties, J. Am. Ceram. Soc. 97, 1993 (2014).
[25] C. Becher, L. Maurel, U. Aschauer, M. Lilienblum, C. Magen, D. Meier, E. Langenberg, M. Trassin, J. Blasco, I.P. ´
Krug, P.A. Algarabel, N.A. Spaldin, J.A. Pardo, and M. Fiebig, Strain-induced coupling of electrical polarization
and structural defects in SrMnO3 films, Nature Nanotechnology 10, 661 (2015).
[26] E.K.H. Salje, M.A. Carpenter, G.F. Nataf, G. Picht, K. Webber, J. Weerasinghe, S. Lisenkov, and L. Bellaiche,
Elastic excitations in BaTiO 3 single crystals and ceramics: Mobile domain boundaries and polar nanoregions observed
by resonant ultrasonic spectroscopy, Physical Review B 87, (2013).
[27] L.J. McGilly, P. Yudin, L. Feigl, A.K. Tagantsev, and N. Setter, Controlling domain wall motion in ferroelectric thin
films, Nat Nano 10, 145 (2015).
[28] J.C. Agar, A.R. Damodaran, M.B. Okatan, J. Kacher, C. Gammer, R.K. Vasudevan, S. Pandya, L.R. Dedon,
R.V.K. Mangalam, G.A. Velarde, S. Jesse, N. Balke, A.M. Minor, S.V. Kalinin, and L.W. Martin, Highly mobile
ferroelastic domain walls in compositionally graded ferroelectric thin films, Nature Materials 15, 549 (2016).
[29] P. Gao, J. Britson, J.R. Jokisaari, C.T. Nelson, S.-H. Baek, Y. Wang, C.-B. Eom, L.-Q. Chen, and X. Pan,
Atomic-scale mechanisms of ferroelastic domain-wall-mediated ferroelectric switching, Nature Communications 4,
2791 (2013).
[30] M.-G. Han, Y. Zhu, L. Wu, T. Aoki, V. Volkov, X. Wang, S.C. Chae, Y.S. Oh, and S.-W. Cheong, Ferroelectric
Switching Dynamics of Topological Vortex Domains in a Hexagonal Manganite, Advanced Materials 25, 2415 (2013).
[31] P. Gao, J. Britson, C.T. Nelson, J.R. Jokisaari, C. Duan, M. Trassin, S.-H. Baek, H. Guo, L. Li, Y. Wang, Y.-H.
Chu, A.M. Minor, C.-B. Eom, R. Ramesh, L.-Q. Chen, and X. Pan, Ferroelastic domain switching dynamics under
electrical and mechanical excitations, Nature Communications 5, 3801 (2014).
[32] A.V. Ievlev, A.N. Morozovska, E.A. Eliseev, V.Y. Shur, and S.V. Kalinin, Ionic field effect and memristive phenomena
in single-point ferroelectric domain switching, Nature Communications 5, 4545 (2014).
[33] S. Matzen, O. Nesterov, G. Rispens, J.A. Heuver, M. Biegalski, H.M. Christen, and B. Noheda, Super switching
and control of in-plane ferroelectric nanodomains in strained thin films, Nature Communications 5, 4415 (2014).
[34] E.K.H. Salje and J.F. Scott, Ferroelectric Bloch-line switching: A paradigm for memory devices?, Applied Physics
Letters 105, 252904 (2014).
[35] R. Xu, S. Liu, I. Grinberg, J. Karthik, A.R. Damodaran, A.M. Rappe, and L.W. Martin, Ferroelectric polarization
reversal via successive ferroelastic transitions, Nature Materials 14, 79 (2015).
[36] F.-T. Huang, F. Xue, B. Gao, L.H. Wang, X. Luo, W. Cai, X.-Z. Lu, J.M. Rondinelli, L.Q. Chen, and S.-W. Cheong,
Domain topology and domain switching kinetics in a hybrid improper ferroelectric, Nat Commun 7, 11602 (2016).
[37] S. Liu, I. Grinberg, and A.M. Rappe, Intrinsic ferroelectric switching from first principles, Nature 534, 360 (2016).
[38] S.C. Chae, Y. Horibe, D.Y. Jeong, N. Lee, K. Iida, M. Tanimura, and S.-W. Cheong, Evolution of the Domain
Topology in a Ferroelectric, Phys. Rev. Lett. 110, 167601 (2013).
[39] Y. Geng, H. Das, A.L. Wysocki, X. Wang, S.-W. Cheong, M. Mostovoy, C.J. Fennie, and W. Wu, Direct visualization
of magnetoelectric domains, Nature Materials 13, 163 (2014).
[40] Y. Kumagai and N.A. Spaldin, Structural domain walls in polar hexagonal manganites, Nature Communications
4, 1540 (2013).
[41] S. Artyukhin, K.T. Delaney, N.A. Spaldin, and M. Mostovoy, Landau theory of topological defects in multiferroic
hexagonal manganites, Nature Materials 13, 42 (2014).
[42] N. Leo, A. Bergman, A. Cano, N. Poudel, B. Lorenz, M. Fiebig, and D. Meier, Polarization control at spin-driven
ferroelectric domain walls, Nature Communications 6, 6661 (2015).
[43] M. Lilienblum, T. Lottermoser, S. Manz, S.M. Selbach, A. Cano, and M. Fiebig, Ferroelectricity in the multiferroic
hexagonal manganites, Nature Physics 11, 1070 (2015).
[44] M. Matsubara, S. Manz, M. Mochizuki, T. Kubacka, A. Iyama, N. Aliouane, T. Kimura, S.L. Johnson, D. Meier,
and M. Fiebig, Magnetoelectric domain control in multiferroic TbMnO3, Science 348, 1112 (2015).
[45] J.R. Whyte, R.G.P. McQuaid, P. Sharma, C. Canalias, J.F. Scott, A. Gruverman, and J.M. Gregg, Ferroelectric
Domain Wall Injection, Advanced Materials 26, 293 (2014).
[46] J.R. Whyte and J.M. Gregg, A diode for ferroelectric domain-wall motion, Nature Communications 6, 7361 (2015).
[47] P. Zubko, G. Catalan, and A.K. Tagantsev, Flexoelectric Effect in Solids, Annual Review of Materials Research
43, 387 (2013).
[48] Y. Gu, M. Li, A.N. Morozovska, Y. Wang, E.A. Eliseev, V. Gopalan, and L.-Q. Chen, Flexoelectricity and ferroelectric
domain wall structures: Phase-field modeling and DFT calculations, Phys. Rev. B 89, 174111 (2014).
[49] S. Farokhipoor, C. Magen, S. Venkatesan, J. ´
´Iniguez, C.J.M. Daumont, D. Rubi, E. Snoeck, M. Mostovoy, C. de ˜
Graaf, A. Muller, M. D ¨ oblinger, C. Scheu, and B. Noheda, ¨ Artificial chemical and magnetic structure at the domain
walls of an epitaxial oxide, Nature 515, 379 (2014).
[50] C. Baeumer, D. Saldana-Greco, J.M.P. Martirez, A.M. Rappe, M. Shim, and L.W. Martin, Ferroelectrically driven
spatial carrier density modulation in graphene, Nature Communications 6, 6136 (2015).
[51] S. Liu, F. Zheng, N.Z. Koocher, H. Takenaka, F. Wang, and A.M. Rappe, Ferroelectric Domain Wall Induced Band
Gap Reduction and Charge Separation in Organometal Halide Perovskites, J. Phys. Chem. Lett. 6, 693 (2015).
[52] X.-K. Wei, A.K. Tagantsev, A. Kvasov, K. Roleder, C.-L. Jia, and N. Setter, Ferroelectric translational antiphase
boundaries in nonpolar materials, Nature Communications 5, 3031 (2014).
[53] J. Padilla, W. Zhong, and D. Vanderbilt, First-Principles Investigation of 180 degree Domain Walls in BaTiO3, Phys.
Rev. B 53, R5969 (1996).
[54] B. Meyer and D. Vanderbilt, Ab initio study of ferroelectric domain walls in PbTiO3, Phys. Rev. B 65, 104111 (2002).
[55] L. He and D. Vanderbilt, A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3, Phys. Rev.
B 68, 134103 (2003).
[56] X. Wu and D. Vanderbilt, Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail
180 degree domain walls, Phys. Rev. B 73, 020103(R) (2006).
[57] S.P. Beckman, X. Wang, K.M. Rabe, and D. Vanderbilt, Ideal barriers to polarization reversal and domain-wall
motion in strained ferroelectric thin films, Phys. Rev. B 79, 144124 (2009).
[58] M. Taherinejad, D. Vanderbilt, P. Marton, V. Stepkova, and J. Hlinka, Bloch-type Domain Walls in Rhombohedral
BaTiO3, Phys. Rev. B 86, 155138 (2012).
[59] A. Chandrasekaran, D. Damjanovic, N. Setter, and N. Marzari, Defect ordering and defect˘domain-wall interactions
in PbTiO3: A first-principles study, Phys. Rev. B 88, 214116 (2013).
[60] E.A. Eliseev, P.V. Yudin, S.V. Kalinin, N. Setter, A.K. Tagantsev, and A.N. Morozovska, Structural phase transitions
and electronic phenomena at 180-degree domain walls in rhombohedral BaTiO3, Phys. Rev. B 87, 54111
(2013).
[61] L. Feigl, P. Yudin, I. Stolichnov, T. Sluka, K. Shapovalov, M. Mtebwa, C.S. Sandu, X.-K. Wei, A.K. Tagantsev,
and N. Setter, Controlled stripes of ultrafine ferroelectric domains, Nature Communications 5, 4677 (2014).
[62] J.C. Wojdeł and J. ´Iniguez, ˜ Ferroelectric Transitions at Ferroelectric Domain Walls Found from First Principles, Phys.
Rev. Lett. 112, 247603 (2014).
[63] O. Dieguez, P. Aguado-Puente, J. Junquera, and J. ´
´Iniguez, ˜ Domain walls in a perovskite oxide with two primary
structural order parameters: First-principles study of BiFeO3, Physical Review B 87, 024102 (2013).
[64] W. Ren, Y. Yang, O. Dieguez, J. ´
´Iniguez, N. Choudhury, and L. Bellaiche, ˜ Ferroelectric domains in multiferroic
BiFeO 3 films under epitaxial strain, Phys. Rev. Lett. 110, 187601 (2013).
[65] P. Zubko, J.C. Wojdeł, M. Hadjimichael, S. Fernandez-Pena, A. Sene, I. Lukyanchuk, J.-M. Triscone, and J. ´
´Iniguez, ˜ Negative capacitance in multidomain ferroelectric superlattices, Nature 534, 524 (2016).