Ab initio calculation of the effective Coulomb interactions in MX2 (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=S, Se, Te): intrinsic magnetic ordering and Mott insulating phase

Abstract

Correlated phenomena such as magnetism and Mott phase are a very controversial issue in two-dimensional transition metal dichalcogenides (TMDCs). With the aim of finding the value of correlation strength and understanding the origin of ferromagnetic order in TMDCs, we first identify relevant low-energy degrees of freedom on both octahedral T and trigonal prismatic H lattices in MX2 (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=S, Se, Te) and then determine the strength of the effective Coulomb interactions between localized d electrons from the first principles using the constrained random-phase approximation. The on-site Coulomb interaction (Hubbard U) values lie in the range 1.4-3.7 eV (1.1-3.6 eV) and depend on the ground-state electronic structure, d-electron number, and correlated subspace. For most of the TMDCs we obtain 1 < U/W_b < 2 (the bandwidth W_b), which turn out to be larger than the corresponding values in elementary transition metals. On the basis of the calculated U and exchange J interaction, we have checked the condition to be fulfilled for the formation of the ferromagnetic order by Stoner criterion. The results indicate that experimentally observed MnX2 (X=S, Se) and VX2 (X=S, Se) have an intrinsic ferromagnetic behavior in pristine form, although V-based materials are close vicinity to the critical point separating ferromagnetic from paramagnetic phase.

arXiv comment12 pages, 6 figures

References in corpus (51)

• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Gate-tunable Room-temperature Ferromagnetism in Two-dimensional Fe${}_3$GeTe${}_2$
• Wannier90 as a community code: new features and applications
• Two-Dimensional Itinerant Ising Ferromagnetism in Atomically thin Fe3GeTe2
• Magnetism in Graphene Induced by Single-Atom Defects
• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• Controlling magnetism in 2D CrI3 by electrostatic doping
• The missing atom as a source of carbon magnetism
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Room Temperature Intrinsic Ferromagnetism in Epitaxial Manganese Selenide Films in the Monolayer Limit
• Concepts of Ferrovalley Material and Anomalous Valley Hall Effect
• Calculations of Hubbard U from first-principles
• Direct photoluminescence probing of ferromagnetism in monolayer two-dimensional CrBr3
• Ligand-field helical luminescence in a 2D ferromagnetic insulator
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Orbital textures and charge density waves in transition metal dichalcogenides
• Room temperature 2D ferromagnetism in few-layered 1$T$-CrTe${}_2$
• Ferromagnetic van der Waals crystal VI3
• Emergence of a Metal-Insulator Transition and High Temperature Charge Density Waves in VSe2 at the Monolayer Limit
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• VI3 - a new layered ferromagnetic semiconductor
• Charge-spin correlation in van der Waals antiferromagenet NiPS3
• Unique gap structure and symmetry of the charge density wave in single-layer VSe${}_2$
• Raman Spectroscopy, Photocatalytic Degradation and Stabilization of Atomically Thin Chromium Triiodide
• Band insulator to Mott insulator transition in 1T-TaS${}_2$
• Maximally Localized Wannier Functions within the FLAPW formalism
• Evidence of Spin Frustration in Vanadium Diselenide Monolayer Magnet
• Layer- and doping-tunable long range ferromagnetic order-ing in two-dimensional CrS2
• Bulk properties of van-der-Waals hard ferromagnet VI3
• Absence of ferromagnetism in VSe${}_2$ caused by its charge density wave phase
• High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations
• Ferromagnetism in 2D Vanadium Diselenide
• In-plane magnetic domains and Néel-like domain walls in thin flakes of the room temperature CrTe${}_2$ van der Waals ferromagnet
• Spectroscopic signatures of a bandwidth-controlled Mott transition at the surface of 1T-TaSe${}_2$
• Magnetic Transition in Monolayer VSe2 via Interface Hybridization
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Microscopic origin of ferromagnetism in trihalides CrCl${}_3$ and CrI${}_3$
• Electronic correlations in monolayer VS${}_2$
• Mott metal-insulator transitions in pressurized layered trichalcogenides
• Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations
• Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX${}_2$ and MX${}_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)
• Impact of spin-orbit coupling on the magnetism of Sr3MIrO6 (M = Ni, Co)
• Charge density wave and spin $1/2$ insulating state in single layer 1T-NbS${}_2$
• Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
• Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
• 2D van der Waals Nanoplatelets with Robust Ferromagnetism
• Proximity-induced ferromagnetism and chemical reactivity in few layers VSe2 heterostructures
• First-principles calculation of electronic excitations in solids with SPEX

Cited by in corpus (4)

• Tuning the magnetic anisotropy and topological phase with electronic correlation in single-layer H-FeBr${}_2$
• Nonconventional screening of Coulomb interaction in two-dimensional semiconductors and metals: A comprehensive cRPA study of MX2 (M=Mo, W, Nb, Ta; X=S, Se, Te)
• Evidence of Kitaev interaction in the monolayer 1T-CrTe${}_2$
• Anomalous valley Hall effect in monolayer chromium-based triple-Q magnets