Skip to main content
SpringerLink
Log in

Multiferroicity in vanadium-doped La2Ti2O7: insights from first principles

  • Regular Article
  • Published:
The European Physical Journal B Aims and scope Submit manuscript

Abstract

We explore an unconventional route in the search for multiferroicity investigating the magnetic doping of La2Ti2O7 (LTO), a ferroelectric layered perovskite, by density functional calculations. We find that substitution of Ti (in the 3d 0 configuration) by V (3d 1) produces: (i) robust ferromagnetic (FM) order, achieving multiferroicity; (ii) structural and magnetic anisotropy, as the dopants cluster in magnetic chains. Moreover, the FM V-chains possess antiferro orbital ordering. We show that the origin of the strong FM coupling lies in the fruitful host-dopant combination: the layered structure of the host prewires the orbitals t 2g with d xy and d xz lower in energy, the V dopants provide the full occupancy of the bonding levels. We further address the stability of chains vs. temperature and the role of oxygen vacancies in undoped as well as Sc-doped and V-doped LTO.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. S. Picozzi, C. Ederer, J. Phys.: Condens. Matter 21, 303201 (2009)

    Article  Google Scholar 

  2. C. Ederer, N.A. Spaldin, Curr. Opin. Solid State Mater. Sci. 9, 128 (2005)

    Article  ADS  Google Scholar 

  3. W. Eerenstein, N.D. Mathur, J.F. Scott, Nature 442, 759 (2006)

    Article  ADS  Google Scholar 

  4. D. Khomskii, Physics 2, 20 (2009)

    Article  Google Scholar 

  5. H. Béa, M. Gajek, M. Bibes, A. Barthélémy, J. Phys.: Condens. Matter 20, 434221 (2008)

    Article  Google Scholar 

  6. C. Binek, B. Doudin, J. Phys.: Condens. Matter 17, L39 (2005)

    Article  ADS  Google Scholar 

  7. N.A. Hill, J. Phys. Chem. B 104, 6694 (2000)

    Article  Google Scholar 

  8. J. Wang et al., Science 299, 1719 (2003)

    Article  ADS  Google Scholar 

  9. T. Kimura, T. Goto, H. Shintani, K. Ishizaka, T. Arima, Y. Tokura, Nature 426, 55 (2003)

    Article  ADS  Google Scholar 

  10. N. Hur, S. Park, P.A. Sharma, J.S. Ahn, S. Guha, S.W. Cheong, Nature 429, 392 (2004)

    Article  ADS  Google Scholar 

  11. L.W. Martin, S.P. Crane, Y.H. Chu, M.B. Holcomb, M. Gajek, M. Huijben, C.H. Yang, N. Balke, R. Ramesh, J. Phys.: Condens. Matter 20, 434220 (2008)

    Article  ADS  Google Scholar 

  12. R. Ramesh, N.A. Spaldin, Nat. Mater. 6, 21 (2007)

    Article  ADS  Google Scholar 

  13. E. Bousquet, M. Dawber, N. Stucki, C. Lichtensteiger, P. Hermet, S. Gariglio, J.M. Triscone, P. Ghosez, Nature 452, 732 (2008)

    Article  ADS  Google Scholar 

  14. J. López-Pérez, J. Íñiguez, Phys. Rev. B 84, 075121 (2011)

    Article  ADS  Google Scholar 

  15. B.B. Van Aken, T.T.M. Palstra, A. Filippetti, N.A. Spaldin, Nat. Mater. 3, 164 (2004)

    Article  ADS  Google Scholar 

  16. C.J. Fennie, K.M. Rabe, Phys. Rev. B 72, 100103 (2005)

    Article  ADS  Google Scholar 

  17. N.A. Benedek, C.J. Fennie, Phys. Rev. Lett. 106, 107204 (2011)

    Article  ADS  Google Scholar 

  18. E. Bruyer, A. Sayede, J. Appl. Phys. 108, 053705 (2010)

    Article  ADS  Google Scholar 

  19. V.V. Atuchin, T.A. Gavrilova, J.C. Grivel, V.G. Kesler, J. Phys. D 42, 035305 (2009)

    Article  ADS  Google Scholar 

  20. M. Scarrozza, A. Filippetti, V. Fiorentini, Phys. Rev. Lett. 109, 217202 (2012)

    Article  ADS  Google Scholar 

  21. K.I. Kugel, D.I. Khomskii, Sov. Phys. Usp. 25, 231 (1982)

    Article  ADS  Google Scholar 

  22. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)

    Article  ADS  Google Scholar 

  23. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)

    Article  ADS  Google Scholar 

  24. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)

    Article  ADS  Google Scholar 

  25. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992)

    Article  ADS  Google Scholar 

  26. R. Resta, J. Phys.: Condens. Matter 12, R107 (2000)

    Article  ADS  Google Scholar 

  27. F. Lichtenberg, A. Herrnberger, K. Wiedenmann, J. Mannhart, Prog. Solid State Chem. 29, 1 (2001)

    Article  Google Scholar 

  28. M. Gasperin, Acta Cryst. B 31, 2129 (1975)

    Article  Google Scholar 

  29. M. Yurishchev, arXiv:cond-mat/031255 (2003)

  30. G.M. Lopez, A. Filippetti, M. Mantega, V. Fiorentini, Phys. Rev. B 82, 195122 (2010)

    Article  ADS  Google Scholar 

  31. A. Filippetti, G.M. Lopez, M. Mantega, V. Fiorentini, Phys. Rev. B 78, 233103 (2008)

    Article  ADS  Google Scholar 

  32. A. Ceylan, Mater. Res. Bull. 43, 1623 (2008)

    Article  Google Scholar 

  33. J. Fompeyrine, J. Seo, J.P. Locquet, J. Eur. Ceram. Soc. 19, 1493 (1999)

    Article  Google Scholar 

  34. S. Havelia, K. Balasubramaniam, S. Spurgeon, F. Cormack, P. Salvador, J. Cryst. Growth 310, 1985 (2008)

    Article  ADS  Google Scholar 

  35. S. Nanamatsu, M. Kimura, K. Doi, S. Matsushita, N. Yamada, Ferroelectrics 8, 511 (1974)

    Article  Google Scholar 

  36. J.B. Goodenough, Magnetism and the Chemical Bond (Wiley-Interscience, New York, 1963)

  37. P. Mahadevan, A. Zunger, D.D. Sarma, Phys. Rev. Lett. 93, 177201 (2004)

    Article  ADS  Google Scholar 

  38. J. Íñiguez, Phys. Rev. Lett. 101, 117201 (2008)

    Article  ADS  Google Scholar 

  39. L. Sun, J. Hu, F. Gao, X. Kong, H. Qin, M. Jiang, J. Alloys Comp. 502, 176 (2010)

    Article  Google Scholar 

  40. F. Lichtenberg, A. Herrnberger, K. Wiedenmann, Prog. Solid State Chem. 36, 253 (2008)

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. CNR-IOM, UOS Cagliari, and Department of Physics, University of Cagliari, Cittadella Universitaria, 09042, Monserrato, CA, Italy

    Marco Scarrozza, Alessio Filippetti & Vincenzo Fiorentini

Authors
  1. Marco Scarrozza
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Alessio Filippetti
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Vincenzo Fiorentini
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Marco Scarrozza.

Additional information

Contribution to the Topical Issue “New Trends in Magnetism and Magnetic Materials”, edited by Francesca Casoli, Massimo Solzi and Paola Tiberto.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Scarrozza, M., Filippetti, A. & Fiorentini, V. Multiferroicity in vanadium-doped La2Ti2O7: insights from first principles. Eur. Phys. J. B 86, 128 (2013). https://doi.org/10.1140/epjb/e2013-30672-8

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjb/e2013-30672-8

Keywords

Search

Navigation