Strength of effective Coulomb interaction in two-dimensional transition-metal halides 
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Yekta, Y.; Hadipour, H.; Şaşıoğlu, E.; Friedrich, Christoph; Jafari, S. A.; Blügel, Stefan; Mertig, Ingrid

doi:10.1103/physrevmaterials.5.034001

Cited by 38 publications

(15 citation statements)

References 88 publications

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“…In our calculations, we have taken into account the effect of electron correlations related to the partially filled Co-3d orbitals. We estimated the effective Coulomb interaction (U ) by using the linear response method 46 , which gives U = 3.15 eV for the Co-3d orbitals in CoCl 2 and is in consistent with previous study 47 .…”

supporting

confidence: 86%

Electrically switchable valley polarization, spin/valley filter, and valve effects in transition-metal dichalcogenide monolayers interfaced with two-dimensional ferromagnetic semiconductors

Zhang,

Yang,

Zhang

et al. 2021

Preprint

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Electron valleys in transition-metal dichalcogenide monolayers drive novel physics and allow designing multifunctional architectures for applications. We propose to manipulate the electron valleys in these systems for spin/valley filter and valve devices through band engineering. Instead of the magnetic proximity effect that has been extensively used in previous studies, in our strategy, the electron valleys are directly coupled to the spin-polarized states of the two-dimensional ferromagnets. We find that this coupling results in a valley-selective gap opening due to the spin-momentum locking in the transition-metal dichalcogenide monolayers. This physics gives rise to a variety of unexpected electronic properties and phenomena including halfmetallicity, electrically switchable valley polarization, spin/valley filter and valve effects in the transition-metal dichalcogenide monolayers. We further demonstrate our idea in MoTe2/CoCl2 and CoCl2/MoTe2/CoCl2 van der Waals heterojunctions based on first-principles calculations. Thus, our study provides a way of engineering the electron valleys in transition-metal dichalcogenide monolayers for new-concept devices.

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supporting

confidence: 86%

Electrically switchable valley polarization, spin/valley filter, and valve effects in transition-metal dichalcogenide monolayers interfaced with two-dimensional ferromagnetic semiconductors

Zhang,

Yang,

Zhang

et al. 2021

Preprint

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“…These findings point to a variety of new questions and problems to tackle in the future: On the modeling side we found sizeable local Coulomb interactions as compared to the non-interacting band width, possibly rendering dynamical mean field theory or similar approaches necessary to capture all correlation effects [37][38][39] . Our extended (d+p)-model is an optimal starting ground for studies like these.…”

Section: Discussionmentioning

confidence: 99%

Environmental Screening and Ligand-Field Effects to Magnetism in CrI$_3$ Monolayer

Soriano,

Rudenko,

Katsnelson

et al. 2021

Preprint

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We present a detailed study on the microscopic origin of magnetism in suspended and dielectrically embedded CrI3 monolayer. To this end, we down-fold two distinct minimal generalized Hubbard models with different orbital basis sets from ab initio calculations using the constrained random phase approximation. Within mean-field approximation, we show that these models are capable of describing the formation of localized magnetic moments in CrI3 and of reproducing electronic properties of full ab initio calculations. We utilize the magnet force theorem to study microscopic magnetic exchange channels between the different orbital manifolds. We find a multi-orbital superexchange mechanism as the origin of magnetism in CrI3 resulting from a detailed interplay between effective ferro-and anti-ferromagnetic Cr-Cr d coupling channels, which is decisively affected by the ligand (I) p orbitals. We show how environmental screening such as resulting from encapsulation with hexagonal boron nitride (hBN) of the CrI3 monolayer affects the Coulomb interaction in the film and how this successively controls its magnetic properties. Driven by a non-monotonic interplay between nearest and next-nearest neighbour exchange interactions we find the magnon dispersion and the Curie temperature to be non-trivially affected by the environmental dielectric screening.

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“…We estimated the electronic two-particle interaction terms with the constrained random-phase approximation (cRPA) 39,40 , as implemented in the FHI-gap code 80 . The approach is similar to a recent cRPA study 81 , applied here for the discussed relaxed monolayer structures and considering the full five 3d orbitals of the metal elements in each case. The atomic-like spherical symmetric expressions for d block electrons derived from Slater integrals 82 F k can be obtained via the following relations (for orbitals α, β and angular momentum quantum number l):…”

Section: Constrained Rpamentioning

confidence: 99%

Microscopic origin of magnetism in monolayer $3d$ transition metal dihalides

Riedl,

Amoroso,

Backes

et al. 2022

Preprint

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Motivated by the recent wealth of exotic magnetic phases emerging in two-dimensional frustrated lattices, we investigate the origin of possible magnetism in the monolayer family of triangular lattice materials M X2 (M ={V, Mn, Ni}, X={Cl, Br, I}). We first show that consideration of general properties such as filling and hybridization enables to formulate trends for the most relevant magnetic interaction parameters. In particular, we observe that the effects of spin-orbit coupling (SOC) can be effectively tuned through the ligand elements as the considered 3d transition metal ions do not strongly contribute to the anisotropic component of the inter-site exchange interaction. Consequently, we find that the corresponding SOC matrix-elements differ significantly from the atomic limit. In a next step and by using two ab initio-based complementary approaches, we extract realistic effective spin models and find that in the case of heavy ligand elements, SOC effects manifest in anisotropic exchange and single-ion anisotropy only for specific fillings.

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Strength of effective Coulomb interaction in two-dimensional transition-metal halides MX2 and MX3 ( M

Cited by 38 publications

References 88 publications

Electrically switchable valley polarization, spin/valley filter, and valve effects in transition-metal dichalcogenide monolayers interfaced with two-dimensional ferromagnetic semiconductors

Electrically switchable valley polarization, spin/valley filter, and valve effects in transition-metal dichalcogenide monolayers interfaced with two-dimensional ferromagnetic semiconductors

Environmental Screening and Ligand-Field Effects to Magnetism in CrI$_3$ Monolayer

Microscopic origin of magnetism in monolayer $3d$ transition metal dihalides

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