Skip to main content
SpringerLink
Log in

I4/mmm phase of MgF2: An ab initio molecular dynamics study

  • Structure of Matter and Quantum Chemistry
  • Published:
Russian Journal of Physical Chemistry A Aims and scope Submit manuscript

Abstract

A constant pressure ab initio technique is applied in order to study the structural response of magnesium fluoride (MgF2) under the hydrostatic pressure up to 800 GPa. The orthorhombic-to-tetragonal phase transformation of MgF2 is obtained at 720 GPa. This phase transition is also analyzed from the total energy and enthalpy calculations, and it is found that this phase change should occur around 260 GPa. As far as we know, this tetragonal phase has not been obtained in any previous studies.

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.

Similar content being viewed by others

References

  1. J. Haines, J. M. Leger, F. Gorelli, D. D. Klug, J. S. Tse, and Z. Q. Li, Phys. Rev. B 64, 134110 (2001).

    Article  Google Scholar 

  2. V. Kanchana, G. Vaitheeswaran, and M. Rajagopalan, J. Alloys Compd. 352, 60 (2003).

    Article  CAS  Google Scholar 

  3. K. Kusaba and T. Kikegawa, Solid State Commun. 148, 440 (2008).

    Article  CAS  Google Scholar 

  4. Hülya Öztürk, Cemile Kürkçü, and Cihan Kürkçü, J. Alloys Compd. 597, 155 (2014).

    Article  Google Scholar 

  5. Y. A. Nga and C. K. Ong, J. Chem. Phys. 98, 3240 (1993).

    Article  CAS  Google Scholar 

  6. L. C. Ming and M. H. Manghnani, Geophys. Res. Lett. 6, 13 (1979).

    Article  CAS  Google Scholar 

  7. N. L. Allan, R. I. Hines, M. D. Towler, and W. C. Mackrodt, J. Chem. Phys. 100, 4710 (1994).

    Article  CAS  Google Scholar 

  8. K. Nishidate, M. Baba, T. Sato, and K. Nishikawa, Phys. Rev. B 52, 3170 (1995).

    Article  CAS  Google Scholar 

  9. G. D. Barrera, M. B. Taylor, N. L. Allan, T. H. K. Barron, L. N. Kantorovich, and W. C. Mackrodt, J. Chem. Phys. 107, 4337 (1997).

    Article  CAS  Google Scholar 

  10. E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, and A. Costales, J. Phys. Chem. A 102, 1595 (1998).

    Article  CAS  Google Scholar 

  11. Hülya Öztürk, Cemile Kürkçü, and Cihan Kürkçü, J. Alloys Compd. 609, 185 (2014).

    Article  Google Scholar 

  12. P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996).

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  14. F. Birch, Phys. Rev. 71, 809 (1947).

    Article  CAS  Google Scholar 

  15. F. D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944).

    Article  CAS  Google Scholar 

  16. R. Hundt, J. C. Schön, A. Hannemann, and M. Jansen, J. Appl. Crystallogr. 32, 413 (1999).

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Fizik Bölümü, Ahi Evran Üniversitesi, Kırşehir, 40100, Turkey

    Hülya Öztürk, Cemile Kürkçü & Cihan Kürkçü

Authors
  1. Hülya Öztürk
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Cemile Kürkçü
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Cihan Kürkçü
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Hülya Öztürk.

Additional information

The article is published in the original.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Öztürk, H., Kürkçü, C. & Kürkçü, C. I4/mmm phase of MgF2: An ab initio molecular dynamics study. Russ. J. Phys. Chem. 89, 2407–2410 (2015). https://doi.org/10.1134/S0036024415130191

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0036024415130191

Keywords

Search

Navigation