Electronic structure and magnetic properties of fete, bifeo3, srfe12o19 and srcotife10o19 compounds

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

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)523-530
Number of pages8
JournalUkrainian Journal of Physics
Volume61
Issue number6
DOIs
Publication statusPublished - 1 Jan 2016

Bibliographical note

© 2015 The Authors

Keywords

  • BiFeO
  • Electronic structure
  • FeTe
  • Magnetic properties
  • SrFeO

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