First-principles approach to novel 2D magnets

Amoroso, D. (2020) First-principles approach to novel 2D magnets. Il nuovo cimento C, 43 (4-5). pp. 1-10. ISSN 1826-9885

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Abstract

There is currently an increasing enthusiasm towards long-range magnetic order in two-dimensional materials (such as CrI3 and Cr2Ge2Te6), 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 etal.. 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 CrI3, so they might be promising candidates for larger transition temperatures.

Item Type:	Article
Subjects:	500 Scienze naturali e Matematica > 530 Fisica
Depositing User:	Marina Spanti
Date Deposited:	18 Mar 2021 09:03
Last Modified:	18 Mar 2021 09:03
URI:	http://eprints.bice.rm.cnr.it/id/eprint/20848

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