• Українська
  • English

< | >

Current issue   Ukr. J. Phys. 2016, Vol. 61, N 6, p.523-530
http://dx.doi.org/10.15407/ujpe61.06.0523    Paper

Lyogenkaya A.A., Grechnev G.E., Kotlyar O.V., Panfilov A.S., Gnezdilov V.P.

B. Verkin Institute for Low Temperature Physics and Engineering, Nat. Acad. of Sci. of Ukraine
(Kharkiv 61103, Ukraine; e-mail: lyogenkaya@ilt.kharkov.ua)

Electronic Structure and Magnetic Properties of FeTe, BiFeO3, SrFe12O19 and SrCoTiFe10O19 Compounds

Section: Solid Matter
Original Author's Text: English

Abstract: The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO3, SrFe12O19 and SrCoTiFe10O19) are studied using the density functional theory (DFT) methods. Manifestations of different types of chemical bonds in magnetism of these compounds are studied theoretically. Calculations of electronic structures of these systems are performed, by using the generalized gradient approximation (GGA) for the description of the exchange and correlation effects within DFT. For SrFe12O19 and SrCoTiFe10O19 hexaferrites, the GGA + U method is also employed to deal with strongly correlated 3d-electrons. The calculations have revealed distinctive features of the electronic structure of the investigated iron-based compounds with strongly correlated 3d-electrons, which can be responsible for their peculiar structural and magnetic properties.

Key words: electronic structure, magnetic properties, FeTe, BiFeO3, SrFe12O19.


  1. Y. Mizuguchi and Y. Takano, J. Phys. Soc. Jpn. 79, 102001 (2010).   CrossRef
  2. A. Martinelli, A. Palenzona, M. Tropeano, C. Ferdeghini, M. Putti, M.R. Cimberle, T.D. Nguyen, M. Affronte, and C. Ritter, Phys. Rev. B 81, 094115 (2010).   CrossRef
  3. R. Viennois, E. Giannini, D. van der Marel, and R. Cern´y, J. Solid State Chem. ˘ 183, 769 (2010).   CrossRef
  4. S. Li, C. de la Cruz, Q. Huang, Y. Chen, J.W. Lynn, J. Hu, Y.-L. Huang, F.-C. Hsu, K.-W. Yeh, M.-K. Wu, and P. Dai, Phys. Rev. B 79, 054503 (2009).   CrossRef
  5. G.E. Grechnev, A.S. Panfilov, A.V. Fedorchenko, V.A. Desnenko, S.L. Gnatchenko, V. Tsurkan, J. Deisenhofer, A. Loidl, D.A. Chareev, O.S. Volkova, and A.N. Vasiliev, J. Magn. Magn. Mater. 324, 3460 (2012).   CrossRef
  6. X. Chen, P. Dai, D. Feng, T. Xiang, and F.-C. Zhang, Nat. Sci. Rev. 1 371 (2014).   CrossRef
  7. G. Catalan and J.F. Scott, Adv. Mater. 21, 2463 (2009).   CrossRef
  8. K.F. Wang, J.-M. Liu, and Z.F. Ren, Adv. Phys. 58, 321 (2009).   CrossRef
  9. G.F. Dionne, Magnetic Oxides (Springer, Berlin, 2009).   CrossRef
  10. P. Novak, K. Knizek, M. Kupferling, R. Grossinger, and M.W. Pieper, Eur. Phys. J. B 43, 509 (2005).   CrossRef
  11. P. Novak and J. Rusz, Phys. Rev. B 71, 184433 (2005).   CrossRef
  12. . R.C. Pullar, Prog. Mater. Sci. 57, 1191 (2012).   CrossRef
  13. L.S.I. Liyanage, S. Kim, Y.-K. Hong, J.-H. Park, S.C. Erwin, and S.-G. Kim, J. Magn. Magn. Mater. 348, 75 (2013).   CrossRef
  14. K. Ebnabbasi, M. Mohebbi, and C. Vittoria, J. Appl. Phys. 113 17C703 (2013).   CrossRef
  15. M. Feng, B. Shao, Y. Lu, and X. Zuo, J. Appl. Phys. 115 17D908 (2014).   CrossRef
  16. G.E. Grechnev, Low Temp. Phys. 35, 638 (2009).   CrossRef
  17. J.M. Wills, M. Alouani, P. Andersson, A. Delin, O. Eriksson, and A. Grechnev, Full-Potential Electronic Structure Method. Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory (Springer, Berlin, 2010).   CrossRef
  18. http://fplmto-rspt.org/.
  19. http://elk.sourceforge.net/.
  20. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).   CrossRef  PubMed
  21. A. Grechnev, R. Ahuja, and O. Eriksson, J. Phys. Condens. Matter 15, 7751 (2003).   CrossRef
  22. A. Subedi, L. Zhang, D.J. Singh, and M.H. Du, Phys. Rev.B 78, 134514 (2008).   CrossRef
  23. Y. Liu, R.K. Kremer, and C.T. Lin, Supercond.Sci. Technol. 24, 035012 (2011).   CrossRef
  24. J.B. Neaton, C. Ederer, U.V. Waghmare, N.A. Spaldin, and K.M. Rabe1, Phys. Rev. B 71, 014113 (2005).   CrossRef
  25. S.J. Clark and J. Robertson, Appl. Phys. Lett. 90 132903 (2007).   CrossRef
  26. J.A. McLeod, Z.V. Pchelkina, L.D. Finkelstein, E.Z. Kurmaev, R.G. Wilks, A. Moewes, I.V. Solovyev, A.A. Belik, and E. Takayama-Muromachi, Phys. Rev. B 81, 144103 (2010).   CrossRef
  27. I. Sosnowska, W. Schafer, W. Kockelmann, K.H. Andersen, and I.O. Troyanchuk, Appl. Phys. A 74, [Suppl.], S1040 (2002).   CrossRef
  28. A.I. Liechtenstein, V.I. Anisimov, and J. Zaanen, Phys. Rev. B 52, 5467 (1995).   CrossRef