Role of electron correlation in the gap of 2D CrI3 revealed

Scientific Achievement: Ab initio diffusion quantum Monte Carlo (DMC) calculations reveal that the fundamental gap of the ferromagnetic insulator CrI₃ is primarily controlled by electron correlation rather than spin-orbit coupling.

Significance and Impact: Resolves differences between earlier predictions by less accurate methods and lays the foundation for studies of excited-state properties critical for next generation quantum technologies.

DOI: 10.1038/s41699-025-00650-5