Magnetic ground state and electron doping tuning of Curie temperature in Fe${}_3$GeTe${}_2$: first-principles studies

Abstract

Intrinsic magnetic van der Waals (vdW) materials have attracted much attention, especially Fe${}_3$GeTe${}_2$ (FGT), which exhibits highly tunable properties. However, despite vast efforts, there are still several challenging issues to be resolved. Here using a first-principles linear-response approach, we carry out comprehensive investigation of both bulk and monolayer FGT. We find that although the magnetic exchange interactions in FGT are frustrated, our Monte Carlo simulations agree with the total energy calculations, confirming that the ground state of bulk FGT is indeed ferromagnetic (FM). A tiny electron doping reduces the magnetic frustration, resulting in significant increasing of the Curie temperature. We also calculate the spin-wave dispersion, and find a small spin gap as well as a nearly flat band in the magnon spectra. These features can be used to compare with the future neutron scattering measurement and finally clarify the microscopic magnetic mechanism in this two-dimensional family materials.

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Cited by in corpus (9)

• Electronic structure of above-room-temperature van der Waals ferromagnet Fe${}_3$GaTe${}_2$
• Neutron spectroscopy evidence on the dual nature of magnetic excitations in a van der Waals metallic ferromagnet Fe${}_{2.72}$GeTe${}_2$
• Large magneto-optical effect and magnetic anisotropy energy in two-dimensional metallic ferromagnet Fe${}_3$GeTe${}_2$
• Tuning the magnetic interactions in van der Waals Fe${}_3$GeTe${}_2$ heterostructures: A comparative study of \textit{ab initio} methods
• Fragile Symmetry-Protected Half Metallicity in Two-Dimensional van der Waals Magnets: A Case Study of Monolayer FeCl2
• (Fe${}_{1-x}$Ni${}_x$)${}_5$GeTe${}_2$: an antiferromagnetic triangular Ising lattice with itinerant magnetism
• Magnetic damping anisotropy in the two-dimensional van der Waals material Fe${}_3$GeTe${}_2$ from first principles
• Tuning magnetic anisotropy in Fe${}_5$GeTe${}_2$ monolayer through doping and strain
• Symmetry-forbidden intraband transitions leading to ultralow Gilbert damping in van der Waals ferromagnets