Nonmagnetic Ground State of Rutile RuO${}_2$ from Diffusion Quantum Monte Carlo

Abstract

Rutile RuO${}_2$ has been proposed as an altermagnet, but its bulk magnetic ground state is still under debate because density-functional calculations give conflicting predictions. Using fixed-node diffusion quantum Monte Carlo, we find that stoichiometric bulk RuO${}_2$ is nonmagnetic in the pristine structure, lying 23(9) meV per formula unit below the lowest antiferromagnetic state considered. A 3$\%$ compressive strain instead stabilizes antiferromagnetism, placing RuO${}_2$ near a strain-tunable magnetic instability and helping reconcile apparently conflicting experimental reports.

Cited by in corpus (1)

• Altermagnetism from the viewpoint of chemistry