An antiferromagnetic two-dimensional material: Chromium diiodides monolayer

Abstract

The two-dimensional (2D) ferromagnetic materials and the related van der Waals homostructures have attracted considerable interest, while the 2D antiferromagnetic material has not yet been reported. Based on first-principles calculations, we investigate both electronic structures and magnetic orderings of bulk and monolayer of chromium diiodides (CrI2). We demonstrate a counter-intuitive fact that the ground state of the free-standing monolayer of CrI2 is antiferromagnetic though the bulk possesses macroscopic ferromagnetic ordering. The interlayer interaction remains antiferromagnetic up to few-layer scenarios. The unique feature of CrI2 makes it an ideal workbench to investigate the relation between magnetic couplings and interlayer van der Waals interactions, and may offer an opportunity to 2D antiferromagnetic spintronic devices.