Environmental screening and ligand-field effects to magnetism in CrI3 monolayer

Abstract We study the microscopic origin of magnetism in suspended and dielectrically embedded CrI3 monolayer by down-folding minimal generalized Hubbard models from ab initio calculations using the constrained random phase approximation. These models are capable of describing the formation of local...

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Autores principales:	D. Soriano, A. N. Rudenko, M. I. Katsnelson, M. Rösner
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/812a9a99b71949928dbb11d68cc5032e
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spelling	oai:doaj.org-article:812a9a99b71949928dbb11d68cc5032e2021-12-02T18:01:39ZEnvironmental screening and ligand-field effects to magnetism in CrI3 monolayer10.1038/s41524-021-00631-42057-3960https://doaj.org/article/812a9a99b71949928dbb11d68cc5032e2021-10-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00631-4https://doaj.org/toc/2057-3960Abstract We study the microscopic origin of magnetism in suspended and dielectrically embedded CrI3 monolayer by down-folding minimal generalized Hubbard models from ab initio calculations using the constrained random phase approximation. These models are capable of describing the formation of localized magnetic moments in CrI3 and of reproducing electronic properties of direct ab initio calculations. Utilizing the magnet force theorem, we find a multi-orbital super-exchange mechanism as the origin of magnetism in CrI3 resulting from an interplay between ferro- and anti-ferromagnetic Cr-Cr d coupling channels, which is decisively affected by the ligand p orbitals. We show how environmental screening, such as resulting from encapsulation with hexagonal boron nitride, affects the Coulomb interaction in the film and how this controls its magnetic properties. Driven by a non-monotonic interplay between nearest and next-nearest neighbor exchange interactions we find the magnon dispersion and the Curie temperature to be non-trivially affected by the environmental screening.D. SorianoA. N. RudenkoM. I. KatsnelsonM. RösnerNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 D. Soriano A. N. Rudenko M. I. Katsnelson M. Rösner Environmental screening and ligand-field effects to magnetism in CrI3 monolayer
description	Abstract We study the microscopic origin of magnetism in suspended and dielectrically embedded CrI3 monolayer by down-folding minimal generalized Hubbard models from ab initio calculations using the constrained random phase approximation. These models are capable of describing the formation of localized magnetic moments in CrI3 and of reproducing electronic properties of direct ab initio calculations. Utilizing the magnet force theorem, we find a multi-orbital super-exchange mechanism as the origin of magnetism in CrI3 resulting from an interplay between ferro- and anti-ferromagnetic Cr-Cr d coupling channels, which is decisively affected by the ligand p orbitals. We show how environmental screening, such as resulting from encapsulation with hexagonal boron nitride, affects the Coulomb interaction in the film and how this controls its magnetic properties. Driven by a non-monotonic interplay between nearest and next-nearest neighbor exchange interactions we find the magnon dispersion and the Curie temperature to be non-trivially affected by the environmental screening.
format	article
author	D. Soriano A. N. Rudenko M. I. Katsnelson M. Rösner
author_facet	D. Soriano A. N. Rudenko M. I. Katsnelson M. Rösner
author_sort	D. Soriano
title	Environmental screening and ligand-field effects to magnetism in CrI3 monolayer
title_short	Environmental screening and ligand-field effects to magnetism in CrI3 monolayer
title_full	Environmental screening and ligand-field effects to magnetism in CrI3 monolayer
title_fullStr	Environmental screening and ligand-field effects to magnetism in CrI3 monolayer
title_full_unstemmed	Environmental screening and ligand-field effects to magnetism in CrI3 monolayer
title_sort	environmental screening and ligand-field effects to magnetism in cri3 monolayer
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/812a9a99b71949928dbb11d68cc5032e
work_keys_str_mv	AT dsoriano environmentalscreeningandligandfieldeffectstomagnetismincri3monolayer AT anrudenko environmentalscreeningandligandfieldeffectstomagnetismincri3monolayer AT mikatsnelson environmentalscreeningandligandfieldeffectstomagnetismincri3monolayer AT mrosner environmentalscreeningandligandfieldeffectstomagnetismincri3monolayer
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Environmental screening and ligand-field effects to magnetism in CrI3 monolayer

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