Structural, electronic, and magnetic properties of CrTe2

Abstract

Two-dimensional chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H, 2H) calculated from density functional theory (DFT) show that the 1T phase is the ground state, and the energetic transition barriers between the phases, calculated by the nudged elastic band method, are large, on the order of 0.5 eV. The self-consistent Hubbard $U$ correction parameters are calculated for all the phases of CrTe${}_2$. The calculated magnetic moment of 1T-CrTe${}_2$ with $\ge 2$ layers lies in the plane, whereas the magnetic moment of a monolayer is out-of-plane. Band filling and tensile bi-axial strain cause the magnetic moment of a monolayer to switch from out-of-plane to in-plane, and compressive bi-axial strain in a bilayer causes the magnetic moment to switch from in-plane to out-of-plane. The magnetic anisotropy is shown to originate from the large spin orbit coupling (SOC) of the Te atoms and the anisotropy of the exchange coupling constants $J_{xy}$ and $J_z$ in an XXZ type Hamiltonian. Renormalized spin wave theory using experimental values for the magnetic anisotropy energy and Curie temperatures provides a range of values for the nearest neighbor exchange coupling.

References in corpus (19)

• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Van der Waals density functionals applied to solids
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• On the origin of magnetic anisotropy in two dimensional CrI${}_3$
• Strain-tunable magnetic anisotropy in monolayer CrCl${}_3$, CrBr${}_3$, and CrI${}_3$
• Valley Manipulation by Optically Tuning the Magnetic Proximity Effect in WSe${}_2$/CrI${}_3$ Heterostructures
• Room temperature 2D ferromagnetism in few-layered 1$T$-CrTe${}_2$
• Tuning Electronic and Magnetic Properties of Early Transition Metal Dichalcogenides via Tensile Strain
• Strain-controlled switch between ferromagnetism and antiferromagnetism in 1T-CrX2 (X = Se, Te) monolayers
• Electrically-Tunable High Curie Temperature Two-Dimensional Ferromagnetism in Van der Waals Layered Crystals
• Ab initio Investigation of Structural Stability and Exfoliation Energies in Transition Metal Dichalcogenides based on Ti-, V-, and Mo-Group Elements
• Curie Temperature of Emerging Two-Dimensional Magnetic Structures
• Tailoring Magnetism in Self-intercalated Cr1+δTe2 Epitaxial Films
• Controlled Two-Dimensional Ferromagnetism in 1T-CrTe${}_2$. The role of charge density wave and strain
• Self-consistent spin-wave theory for a frustrated Heisenberg model with biquadratic exchange in the columnar phase and its application to iron pnictides
• Tunable anomalous Hall transport in bulk and two-dimensional 1$T$-CrTe${}_2$: A first-principles study
• Effects of filling, strain, and electric field on the Néel vector in antiferromagnetic CrSb
• Anisotropic superexchange through nonmagnetic anions with spin-orbit coupling

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• Evidence of Kitaev interaction in the monolayer 1T-CrTe${}_2$
• Magnetic properties of monolayer, multilayer, and bulk CrTe${}_2$
• Electronic structure of monolayer-CrTe${}_2$: an antiferromagnetic 2D van der Waals material
• Meissner Effect and Nonreciprocal Charge Transport in Non-Topological 1T-CrTe2/FeTe Heterostructures
• Many-body electronic structure, self-doped double-exchange, and Hund metallicity in 1T-CrTe2 bulk and monolayer
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