The study of magnetic properties in semiconductors using first-principles calculations has emerged as a pivotal area in material science, merging fundamental quantum mechanical theories with advanced ...

First-principles calculations, rooted in quantum mechanics and executed without recourse to empirical parameters, provide a robust framework for predicting the mechanical and thermodynamic properties ...

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 ...