First-principles approach to novel 2D ferromagnets.

Amoroso D., Banerjee H., Barone P., Picozzi S.

II - Fisica della materia
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There is currently an increasing enthusiasm towards long-range magnetic order in two-dimensional materials (such as $CrI_3$ and $Cr_{2}Ge_{2}Te_{6}$), from the fundamental and from the applicative point of view, from theory and from experiments. In this work, we carry out an extensive investigation based on density functional theory on an extended class of such materials, starting from the database of exfoliable materials reported by N. Mounet $et al.$. In the aim of optimizing the properties of 2D-ferromagnets and increasing the Curie temperature, our analysis focuses on tri- and di- halides (with formula $M-(VII)_{3}$ and $M-(VII)_2$, where M is a transition metal and VII = Cl, Br, I). In addition to structural and electronic properties, we analyse the magnetic properties, in terms of magnetic moments, Heisenberg exchange coupling constants and magnetic anisotropy energy. Some of the considered materials show exchange coupling constants significantly larger than the prototypical CrI$_3$, so they might be promising candidates for larger transition temperatures.

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