Preprint links native defects to α-MnO₂’s electronic and optical behavior
A computational preprint models native interstitial, vacancy and antisite defects in ground-state C2-type antiferromagnetic α-MnO₂. It reports the oxygen vacancy as the most stable neutral defect, strong donor–acceptor compensation and defect-related sub-gap optical features, while stressing that equilibrium carrier type and real-world defect populations remain unestablished.
Phys. Rev. B 114 (2026) 0841085 min read