Nonmagnetic Ground State of Rutile RuO2 from Diffusion Quantum Monte Carlo
Abstract
Rutile RuO2 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 RuO2 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 RuO2 near a strain-tunable magnetic instability and helping reconcile apparently conflicting experimental reports.
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