Realizing unipolar and bipolar intrinsic skyrmions in MXenes from high-fidelity first-principles calculations

Abstract

Magnetic skyrmions, which are topologically protected tiny spin textures, have emerged as information carriers in energy-efficient logic and memory devices. Skyrmions are commonly realized by inducing large Dzyaloshinskii–Moriya interaction (DMI) in the interface of heavy metal heterolayers. With the advent of two-dimensional magnetism, it is being envisioned to host intrinsic skyrmions in a monolayer, which will be free from any interfacial defect and stacking order. Here using high-fidelity exchange-correlation functional-based first-principles calculations, we investigate such a possibility in methodically designed non-centrosymmetric MXene structures. From a search space of about 3000 materials, our customized high-throughput computational pipeline systematically harnesses out-of-the-plane and in-plane magnetism along with strong DMI to realize typical ‘unipolar’ skyrmions in 78 materials and exotic ‘bipolar’ skyrmions in 13 materials. Micromagnetic and atomistic Monte Carlo simulations further reveal that skyrmions in some of these materials may be stable at room temperature without any external magnetic field. Our study may pave the way for the practical realization of skyrmions-based information technology.