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Automated ab initio calculations have emerged as a powerful tool for computational materials science. Automated workflows offer many benefits over traditional manual approaches, including reproducibility, scalability, and useability. This work […]

Magnetic fields drastically alter the electronic spectrum, producing a fractal structure known as the Hofstadter butterfly. Our paper demonstrates that this modification of the spectrum induces a phase transition from a Mott insulator to a metal. The image illustrates how the butterfly drives the motion of electrons, thereby transforming an insulator into a metal.

This study used reactive molecular dynamics (ReaxFF) and unsupervised clustering to analyse how aluminium and alumina crystallise from the melt. Aluminium atoms crystallise rapidly via a barrierless process, while alumina […]