New paper in Physical Review Materials studying the DFT-U parameter selction

Tzu-chen and co-authors reveal the surprising sensitivity of Hubbard corrections in Mo-containing oxides, with deviations up to ~100 meV/atom arising from competing electron localization via Mott–Hubbard or Peierls mechanisms. The investigation of self-interaction error corrections in DFT and the associated uncertainties shows that electron-localization-driven inaccuracies can substantially alter convex hull constructions and dynamical stability, with a correspondingly large impact on energetic assessments across transition metal oxide chemical spaces. This study calls for a comprehensive re-examination of high-throughput DFT databases and downstream machine-learned force-field training to ensure fundamental physical accuracy.