Low‐dimensional half‐metallic materials: theoretical simulations and design

Spintronics, which uses the spin of electrons for information processing, is viewed as one of the most promising next‐generation information technology with high speed and low energy consumption. To generate pure spins for subsequent spin transport and manipulation, a half‐metallic material with 100% spin polarization around the Fermi level is highly desired. Half metal features a unique electronic structure, with one spin channel metallic while keeping the other spin channel insulating. In order to minimize the size of spintronic devices and achieve high integration density, low‐dimensional half‐metallic materials are eagerly pursued in recent years, although they are still at an early stage of theoretical predictions and corresponding experimental verifications remain challenging. Intrinsic half‐metallicity in low dimension is found to be very limited and we still lack a general scheme to achieve such materials. Alternatively, the large number of emerging nanomaterials and their easy tunability by external stimuli provide another opportunity to realize low‐dimensional half‐metals. In this article, we attempt to give a brief review of designing low‐dimensional half‐metals from theoretical aspect, and analyze the basic ideas and strategies used in the design process. Proposals on future developments are also presented. WIREs Comput Mol Sci 2017, 7:e1314. doi: 10.1002/wcms.1314 This article is categorized under: Structure and Mechanism > Computational Materials Science