Global optimization of anisotropy in antiferromagnets

反铁磁材料的需求日益增长，例如在自旋电子学和数据存储应用中。反铁磁体的各向异性是实际应用的关键，但各向异性的根本原因尚不完全清楚，新应用需要具有更高各向异性的新材料。在这个项目中，我们将使用全局优化方法，为寻找新的晶体结构而开发，并将其应用于寻找新的反铁磁体。这将涉及发展有关各向异性成因的新思想，计算各向异性的新方法，以及将这些思想付诸实践的新代码。

There is a growing need for antiferromagnetic materials, for example in spintronics and data storage applications. Key to the practical application of antiferromagnets is anisotropy, yet the fundamental cause of anisotropy is not fully understood, and there is a need for new materials with higher anisotropy for new applications. In this project, we will use global optimization methods, developed for finding new crystal structures, and apply this to the search for new antiferromagnets. This will involve the development of new ideas for the cause of anisotropy, new ways of calculating it, and new code to put these ideas into practice.