First principles thinking is a method of problem-solving that involves breaking down complex issues into their most basic and fundamental parts. Originating from ancient Greek philosophy and ...

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 ...

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 ...