Electronic structure and magnetic properties of FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$ compounds

Abstract

The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) 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 were performed using the generalized gradient approximation (GGA) for description of the exchange and correlation effects within DFT. For SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$ hexaferrites the GGA+$U$ method was also employed to deal with strongly correlated 3$d$-electrons. The calculations have revealed distinctive features of electronic structure of the investigated iron-based compounds with strongly correlated 3$d$-electrons, which can be responsible for their peculiar structural and magnetic properties.