Here, we present a preselected small set of ordered structures (PSSOS) method, a first principles-based high fidelity (HF), high throughput (HT) approach, for fast screening of the large composition ...

Controlling the flow of angular momentum in solids is central to next-generation electronic technologies, particularly in spintronics and the emerging field of orbitronics, where the orbital motion of ...

In this work, Guo et al. used a newly developed computational method to provide direct evidence of localized interlayer moiré excitons in vdW heterostructures and proposed the formation of hybrid ...

This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...