Computational design of two‐dimensional magnetic materials

Abstract As a long‐standing research topic in materials physics and chemistry, magnetic materials have been receiving increasing attention for their applications in spintronic devices, such as spin field‐effect transistor and data‐storage memory. Two‐dimensional (2D) magnets are a family of emerging magnetic materials with atomically thin thickness, which can be easily integrated into heterostructural devices, providing incredible possibility for understanding 2D magnetism and great potential for applications in future ultrathin spintronic devices. Recent effort from theory, simulations and experiments has made notable progress on 2D magnets and devices, especially on 2D van der Waals materials and heterojunctions. Here theoretical advances using physical models and computational approaches on the study of new 2D magnets and devices are briefly summarized and possible directions for future investigation are extensively discussed, which may inspire growing interest on the development and applications of 2D magnets and spintronic devices. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory