Skip to main content
SpringerLink
Log in

Ab Initio Study of the Polarization, Electronic, Magnetic, and Optical Properties of Perovskite SrMO3 (M = Fe, Mn) Crystals and Thin Films Containing Magnetic Ions

  • Order, Disorder, and Phase Transition in Condensed System
  • Published:
Journal of Experimental and Theoretical Physics Aims and scope Submit manuscript

Abstract

The magnetic, electronic, and polarization properties of the SrFeO3 and SrMnO3 compounds with a perovskite structure are calculated using the density functional theory in the bulk and thin-film states. A ferroelectric instability is found to be absent in the bulk state, and the polar mode is softened in the thin-film state of SrMnO3 in the presence of tensile stresses in the substrate. As a result, a polar phase with a polarization of 23 μC/cm2 appears, which agrees with experimental data. The study of the magnetic and electronic properties demonstrates the existence of G-type antiferromagnetic ordering in SrMnO3 and the appearance of a dielectric gap of about 1.5 eV in its thin film. A ferromagnetic phase with metallic conduction in both the bulk and thin-film states is detected in SrFeO3.

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. Y. Bai, L. Han, X. Liu, X. Deng, X. Wu, C. Yao, Q. Liang, and J. Meng, J. Solid St. Chem. 217, 64 (2014).

    Article  ADS  Google Scholar 

  2. D. G. Franco, R. E. Carbonio, and G. Nieva, IEEE Trans. Magn. 49, 4594 (2013).

    Article  ADS  Google Scholar 

  3. G. Vaitheeswaran, V. Kanchana, and A. Delin, Appl. Phys. Lett. 86, 032513 (2005).

    Article  ADS  Google Scholar 

  4. D. Stoeffler and C. Etz, J. Phys.: Condens. Matter 18, 11291 (2006).

    ADS  Google Scholar 

  5. S. Gong, P. Chen, and B. G. Liu, J. Magn. Magn. Mater. 349, 74 (2014).

    Article  ADS  Google Scholar 

  6. T. G. King, M. E. Preston, B. J. M. Murphy, and D. S. Cannell, Precis. Eng. 12, 131 (1990).

    Article  Google Scholar 

  7. H. Amorín, M. Algueró, R. del Campo, E. Vila, P. Ramos, M. Dollé, Y. Romaguera-Barcelay, J. Pérez de la Cruz, and A. Castro, Sci. Technol. Adv. Mater. 16, 016001 (2015).

    Article  Google Scholar 

  8. J. D. P. Rao and V. Krichevsky, IEEE Trans. Antennas Propag. 47, 458 (1999).

    Article  ADS  Google Scholar 

  9. A. Narazaki, K. Tanaka, and K. Hirao, J. Mater. Res. 14, 3640 (1999).

    Article  ADS  Google Scholar 

  10. J. F. Scott and C. A. P. D. Araujo, Science 246, 1400 (1989).

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  12. Ni Hu, Chengliang Lu, Zhengcai Xia, Rui Xiong, Pengfei Fang, Jing Shi, and Jun-Ming Liu, ACS Appl. Mater. Interfaces 7, 26603 (2015).

    Article  Google Scholar 

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

    Google Scholar 

  14. K. A. Müller and H. Bukard, Phys. Rev. B 19, 3593 (1979).

    Article  ADS  Google Scholar 

  15. W. Zhong and D. Vanderbilt, Phys. Rev. B 53, 5047 (1996).

    Article  ADS  Google Scholar 

  16. H. W. Jang, A. Kumar, S. Denev, et al., Phys. Rev. Lett. 104, 197601 (2010).

    Article  ADS  Google Scholar 

  17. J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, Nature (London, U.K.) 430, 758 (2004).

    Article  ADS  Google Scholar 

  18. O. Chmaissem et al., Phys. Rev. B 64, 134412 (2001).

    Article  ADS  Google Scholar 

  19. T. Takeda and S. Ohara, J. Phys. Soc. Jpn. 37, 275 (1974).

    Article  ADS  Google Scholar 

  20. J. H. Lee and K. M. Rabe, Phys. Rev. Lett. 104, 207204 (2010).

    Article  ADS  Google Scholar 

  21. T. Takeda, Y. Yamaguchi, and H. Watanabe, J. Phys. Soc. Jpn. 33, 967 (1972).

    Article  ADS  Google Scholar 

  22. Z. Li, T. Iitaka, and T. Tohyama, Phys. Rev. B 86, 094422 (2012).

    Article  ADS  Google Scholar 

  23. I. R. Shein, K. I. Shein, V. L. Kozhevnikov, and A. L. Ivanovskii, Phys. Solid State 47, 2082 (2005).

    Article  ADS  Google Scholar 

  24. C. Becher, L. Maurel, U. Aschauer, M. Lilienblum, C. Magén, D. Meier, E. Langenberg, M. Trassin, J. Blasco, I. P. Krug, P. A. Algarabel, N. A. Spaldin, J. A. Pardo, and M. Fiebig, Nat. Technol. 10, 661 (2015).

    Google Scholar 

  25. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).

    Article  ADS  Google Scholar 

  26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).

    Article  ADS  Google Scholar 

  27. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998).

    Article  ADS  Google Scholar 

  28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).

    Article  ADS  MathSciNet  Google Scholar 

  29. H. Ebert et al., The Munich SPR-KKR Package, Version 6.3. https://doi.org/ebert.cup.uni-muenchen.de/SPRKKR

  30. H. Ebert, D. Kodderitzsch, and J. Minär, Rep. Prog. Phys. 74, 096501 (2011).

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russia

    A. V. Nemtsev, V. S. Zhandun & V. I. Zinenko

Authors
  1. A. V. Nemtsev
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. S. Zhandun
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. V. I. Zinenko
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to V. S. Zhandun.

Additional information

Original Russian Text © A.V. Nemtsev, V.S. Zhandun, V.I. Zinenko, 2018, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2018, Vol. 153, No. 4, pp. 597–606.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Nemtsev, A.V., Zhandun, V.S. & Zinenko, V.I. Ab Initio Study of the Polarization, Electronic, Magnetic, and Optical Properties of Perovskite SrMO3 (M = Fe, Mn) Crystals and Thin Films Containing Magnetic Ions. J. Exp. Theor. Phys. 126, 497–505 (2018). https://doi.org/10.1134/S1063776118030056

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1063776118030056

Search

Navigation