First-principles design of spintronics materials

Abstract Spintronics is one of the most promising next generation information technology, which uses the spins of electrons as information carriers and possesses potential advantages of speeding up data processing, high circuit integration density, and low energy consumption. However, spintronics faces a number of challenges, including spin generation and injection, long distance spin transport, and manipulation and detection of spin orientation. In solving these issues, new concepts and spintronics materials were proposed one after another, such as half metals, spin gapless semiconductors, and bipolar magnetic semiconductors. Topological insulators can also be viewed as a special class of spintronics materials, with their surface states used for pure spin generation and transportation. In designing these spintronics materials, first-principles calculations play a very important role. This article attempts to give a brief review of the basic principles and theoretical design of these materials. Meanwhile, we also give some attentions to the antiferromagnetic spintronics, which is mainly based on antiferromagnets and has aroused much interest in recent years.