Skip to main content
SpringerLink
Log in

Magnetic, Electronic, and Optical Properties of the Tetraborates NiB4O7 and CoB4O7 in Three Structural Modifications

  • DIELECTRICS
  • Published:
Physics of the Solid State Aims and scope Submit manuscript

Abstract

The physical properties of the NiB4O7 and CoB4O7 tetraborate compounds in three structural modifications with the sp. gr. Pbca, Cmcm, and P6522 have been calculated using the density functional theory in the VASP software package. The pressure dependences of the enthalpy of the compounds in the investigated structural modifications have been calculated. The calculated electron densities of states and band structures showed that the compounds under study in all the considered modifications are dielectrics with a band gap of 3–4 eV. The calculation of the magnetic exchange constants in the Heisenberg model have shown qualitative agreement with the experiment.

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

Fig. 1.
Fig. 2.
Fig. 3.
Fig. 4.
Fig. 5.
Fig. 6.
Fig. 7.
Fig. 8.
Fig. 9.
Fig. 10.
Fig. 11.

Similar content being viewed by others

REFERENCES

  1. Yu. S. Oseledchik, A. L. Prosvirnin, A. I. Pisarevskiy, V. V. Starshenko, V. V. Osadchuk, S. P. Belokrys, N. V. Svitanko, A. S. Korol, S. A. Krikunov, and A. F. Selevich, Opt. Mater. 4, 669 (1995).

    Article  ADS  Google Scholar 

  2. A. I. Zaitsev, A. S. Aleksandrovskii, A. V. Zamkov, and A. M. Sysoev, Inorg. Mater. 42, 1360 (2006).

    Article  Google Scholar 

  3. M. K. Schmitt, O. Janka, O. Niehaus, T. Dresselhaus, R. Pöttgen, F. Pielnhofer, R. Weihrich, M. Krzhizhanovskaya, S. Filatov, R. Bubnova, L. Bayarjargal, B. Winkler, R. Glaum, and H. Huppertz, Inorg. Chem. 56, 4217 (2017).

    Article  Google Scholar 

  4. B. Winkler, A. G. Castellanos Guzman, L. Wiehl, L. Bayarjargal, and V. Milman, Solid State Sci. 14, 1080 (2012).

    Article  ADS  Google Scholar 

  5. M. Weil, Acta Crystallogr., E 59, 40 (2003).

    Article  Google Scholar 

  6. J. Krogh-Moe, Acta Chem. Scand. 18, 2055 (1964).

    Article  Google Scholar 

  7. K. Machida, H. Hata, K. Okuno, G. Adachi, and J. Shiokawa, J. Inorg. Nucl. Chem. 41, 1425 (1979).

    Article  Google Scholar 

  8. H. Emme, M. Weil, and H. Huppertz, Z. Naturforsch. 60b, 815 (2005).

  9. H. Huppertz, Z. Naturforsch. 58b, 257 (2003).

  10. J. S. Knyrim, J. Friedrichs, S. Neumair, F. Roeßner, Y. Floredo, S. Jakob, D. Johrendt, R. Glaum, and H. Huppertz, Solid State Sci. 10, 168 (2008).

    Article  ADS  Google Scholar 

  11. S. C. Neumair, J. S. Knyrim, R. Glaum, and H. Huppertz, Z. Anorg. Allgem. Chem. 635, 2002 (2009).

    Google Scholar 

  12. J. L. C. Rowsell, N. J. Taylor, and L. F. Nazar, J. Solid State Chem. 174, 189 (2003).

    Article  ADS  Google Scholar 

  13. T. Yang, Y. Wang, D. Yang, G. Li, and J. Lin, Solid State Sci. 19, 32 (2013).

    Article  ADS  Google Scholar 

  14. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  17. P. E. Blochl, Phys. Rev. B 50, 17953 (1994).

    Article  ADS  Google Scholar 

  18. J. P. Perdew, in Electronic Structures of Solids'91, Ed. by P. Ziesche and H. Eschrig (Akademie, Berlin, 1991), p. 11.

    Google Scholar 

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

    Article  ADS  MathSciNet  Google Scholar 

  20. 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 

  21. K. Momma and F. Izumi, J. Appl. Crystallogr. 44, 1272 (2011).

    Article  Google Scholar 

  22. M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006).

    Article  ADS  Google Scholar 

Download references

ACKNOWLEDGMENTS

This study was carried out using the computational resources of the Joint Computational Cluster of the National Research Center “Kurchatov Institute,” http://computing.nrcki.ru/.

Funding

This study was supported by the Russian Foundation for Basic Research, project no. 18-32-00919 mol_a.

Author information

Authors and Affiliations

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

    A. S. Shinkorenko, V. I. Zinenko & M. S. Pavlovskii

Authors
  1. A. S. Shinkorenko
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. I. Zinenko
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. M. S. Pavlovskii
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to A. S. Shinkorenko.

Ethics declarations

The authors declare that they have no conflicts of interest.

Additional information

Translated by E. Bondareva

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Shinkorenko, A.S., Zinenko, V.I. & Pavlovskii, M.S. Magnetic, Electronic, and Optical Properties of the Tetraborates NiB4O7 and CoB4O7 in Three Structural Modifications. Phys. Solid State 63, 468–476 (2021). https://doi.org/10.1134/S1063783421030173

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1063783421030173

Keywords:

Search

Navigation