Intrinsic spin-dynamical properties of two-dimensional half-metallic FeX2 (X = Cl, Br, I) ferromagnets: Insight from density functional theory calculations

Ultrathin two-dimensional (2D) ferromagnets with intrinsic half-metallicity are highly prospective in designing nanoscale spintronics devices. In this work, we systematically investigate the spin transport and dynamical properties of one such group of promising 2D ferromagnets-monolayer iron dihalides (FeX2, X = Cl, Br, I)-using density functional theory (DFT). First, we explore the spin transport properties of these FeX2 monolayers by combining the nonequilibrium Green's function (NEGF) technique with DFT. This study shows an inherent half-metallicity with a large spin gap that offers 100% spin-polarization over a wide Fermi window (>1 eV). We then focus on understanding their magnetocrystalline anisotropy, Gilbert damping, and exchange interactions, in-depth, which are the key aspects in controlling the spin dynamics. We use force theorem to determine the magnetocrystalline anisotropy and Kambersky's torque-torque correlation model for Gilbert damping. Our calculations reveal a sizable perpendicular anisotropy (0.04 to 0.25 mJ/m(2)) along with a relatively low Gilbert damping (7.9 x10(-5) to 3.7 x 10(-4)) in these materials. Using spin-polarized Green's function formalism, we finally explore the effective exchange interactions in these materials and determine their spin-wave stiffness, exchange stiffness constants, and Curie temperatures. All these calculations, collectively, provide significance of these 2D FeX2 ferromagnets for next-generation spintronics applications.

Automated summary

This study systematically investigates the spin transport and dynamical properties of ultrathin 2D ferromagnets, specifically monolayer iron dihalides (FeX2, X = Cl, Br, I), using density functional theory. The materials exhibit inherent half-metallicity with a large spin gap, magnetocrystalline anisotropy, low Gilbert damping, and effective exchange interactions, making them promising for next-generation spintronics applications.