Magnetic Ordering in Ilmenites and Corundum-Ordered Structures

Abstract

In the last few years, the multiferroic materials have represented a very important research topic on the design of new technological devices. A better description for this kind of materials involves two or more forms of ferroic orders coupled in a single crystalline structure. The great number of studies in this field is focused on candidates that present the coupling between a magnetic order and ferroelectricity. However, these material classes are a challenging topic on first-principles calculations due to the strong correlation that arose from the unpaired electrons. Furthermore, the partial filling of d or f orbitals reduces a high localization and a strong interaction causing failures on the electronic structure prediction. The investigation of multiferroic materials aims at their application on the development of devices such as actuators, magnetic readers, sensors and data storage. Multiferroic materials are also alternatives to the production of technological applications based on spintronic. Our proposal is to show our experience in DFT simulations for magnetic states applied in oxides of ilmenites and corundum-ordered structures. Theoretical results reported for our group until now showed a good agreement with experimental results for half-metallicity, reduced band-gap, and/or ferromagnetic ordering.