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

TL;DR

This study uses density functional theory to analyze the electronic structures and magnetic properties of various iron-based compounds, revealing how chemical bonds influence their magnetism and the role of strong electron correlations.

Contribution

It provides a detailed theoretical analysis of the electronic and magnetic properties of FeTe, BiFeO₃, SrFe₁₂O₁₉, and SrCoTiFe₁₀O₁₉ using GGA and GGA+U methods, highlighting the effects of strong correlations.

Findings

Distinctive electronic features linked to strong electron correlations.

Chemical bonds significantly influence magnetic properties.

GGA+U improves description of strongly correlated electrons.

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.