Skip to main content

Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript.

  • Letter
  • Published:

Anomalous properties in ferroelectrics induced by atomic ordering

Nature volume 413, pages 54–57 (2001)Cite this article

Abstract

Complex insulating perovskite alloys are of considerable technological interest because of their large dielectric and piezoelectric responses. Examples of such alloys include (Ba1-xSrx)TiO3, which has emerged as a leading candidate dielectric material for the memory-cell capacitors in dynamic random access memories1; and Pb(Zr1-xTix)O3 (PZT), which is widely used in transducers and actuators2. The rich variety of structural phases that these alloys can exhibit, and the challenge of relating their anomalous properties to the microscopic structure, make them attractive from a fundamental point of view. Theoretical investigations of modifications to the atomic ordering of these alloys suggest the existence of further unexpected structural properties3 and hold promise for the development of new functional materials with improved electromechanical properties. Here we report ab initio calculations that show that a certain class of atomic rearrangement should lead simultaneously to large electromechanical responses and to unusual structural phases in a given class of perovskite alloys. Our simulations also reveal the microscopic mechanism responsible for these anomalies.

This is a preview of subscription content, access via your institution

Access options

Buy this article

  • Purchase on Springer Link
  • Instant access to full article PDF
Buy now

Prices may be subject to local taxes which are calculated during checkout

Figure 1: Schematic representation of the ferroelectric structures considered here.
Figure 2: Properties of the studied structures as a function of the ν parameter at 20 K.
Figure 3: Properties of the structure associated with ν = 0.375 as a function of temperature.

Similar content being viewed by others

References

  1. Abe, K. & Komatsu, S. Ferroelectric properties in epitaxially grown BaxSr1-xTiO3 thin films. J. Appl. Phys. 77, 6461–6465 (1995).

    Article  ADS  CAS  Google Scholar 

  2. Uchino, K. Piezoelectric Actuators and Ultrasonic Motors (Kluwer Academic, Boston, 1996).

    Book  Google Scholar 

  3. Sai, N., Meyer, B. & Vanderbilt, D. Compositional inversion symmetry breaking in ferroelectric perovskites. Phys. Rev. Lett. 84, 5636–5639 (2000).

    Article  ADS  CAS  Google Scholar 

  4. Park, S.-E. & Shrout, T. R. Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystal. J. Appl. Phys. 82, 1804–1811 (1997).

    Article  ADS  CAS  Google Scholar 

  5. Service, R. F. Shape-changing crystals get shiftier. Science 275, 1878 (1997).

    Article  CAS  Google Scholar 

  6. Noheda, B. et al. A monoclinic ferroelectric phase in the Pb(Zr1-xTix)O3 solid solution. Appl. Phys. Lett. 74, 2059–2061 (1999).

    Article  ADS  CAS  Google Scholar 

  7. Bellaiche, L., García, A. & Vanderbilt, D. Finite-temperature properties of Pb(Zr1-xTix)O3 alloys from first principles. Phys. Rev. Lett. 84, 5427–5430 (2000).

    Article  ADS  CAS  Google Scholar 

  8. Hemphill, R., Bellaiche, L., García, A. & Vanderbilt, D. Finite-temperature properties of disordered and ordered Pb(Sc0.5Nb0.5)O3 alloys. Appl. Phys. Lett. 77, 3642–3644 (2000).

    Article  ADS  CAS  Google Scholar 

  9. Hohenberg, P. & Kohn, W. Inhomogeneous electron gas. Phys. Rev. 136, B864–871 (1964).

    Article  ADS  MathSciNet  Google Scholar 

  10. Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–1138 (1965).

    Article  ADS  MathSciNet  Google Scholar 

  11. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892–7895 (1990).

    Article  ADS  CAS  Google Scholar 

  12. Bellaiche, L. & Vanderbilt, D. Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites. Phys. Rev. B 61, 7877–7882 (2000).

    Article  ADS  CAS  Google Scholar 

  13. Chu, F., Reaney, I. M. & Setter, N. Spontaneous (zero-field) relaxor-to-ferroelectric-phase transition in disordered Pb(Sc1/2Nb1/2)O3. J. Appl. Phys. 77, 1671–1676 (1995).

    Article  ADS  CAS  Google Scholar 

  14. Vanderbilt, D. & Cohen, M. H. Monoclinic and triclinic phases in higher-order Devonshire theory. Phys. Rev. B 63, 094108 (2001).

    Article  ADS  Google Scholar 

  15. Ramer, N. J. & Rappe, A. M. Application of a new virtual crystal approach for the study of disordered perovskites. J. Phys. Chem. Solids 61, 315–320 (2000).

    Article  ADS  CAS  Google Scholar 

  16. Fu, H. & Cohen, R. E. Polarization rotation mechanism for ultrahigh electromechanical response in single crystal piezoelectrics. Nature 403, 281–283 (2000).

    Article  ADS  CAS  Google Scholar 

  17. Brazier, M., McElfresh, M. & Mansour, S. Unconventional hysteresis behavior in compositionally graded Pb(Zr,Ti)O3 thin films. Appl. Phys. Lett. 72, 1121–1123 (1998).

    Article  ADS  CAS  Google Scholar 

Download references

Acknowledgements

This work was supported by the National Science Foundation, the Office of Naval Research and the Arkansas Science and Technology Authority. We thank D. Vanderbilt and A. García for discussions.

Author information

Authors and Affiliations

  1. Physics Department, University of Arkansas, Fayetteville, 72701, Arkansas, USA

    A. M. George, Jorge Íñiguez & L. Bellaiche

Authors
  1. A. M. George
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Jorge Íñiguez
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. L. Bellaiche
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to L. Bellaiche.

Rights and permissions

Reprints and permissions

About this article

Cite this article

George, A., Íñiguez, J. & Bellaiche, L. Anomalous properties in ferroelectrics induced by atomic ordering. Nature 413, 54–57 (2001). https://doi.org/10.1038/35092530

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1038/35092530

This article is cited by

Comments

By submitting a comment you agree to abide by our Terms and Community Guidelines. If you find something abusive or that does not comply with our terms or guidelines please flag it as inappropriate.

Search

Advanced search

Quick links

Nature Briefing

Sign up for the Nature Briefing newsletter — what matters in science, free to your inbox daily.

Get the most important science stories of the day, free in your inbox. Sign up for Nature Briefing