Exact exchange and SOC stabilize monoclinic BiVO4 via oxygen-site charge transfer suppressed by self-interaction error, enabling accurate band-structure and gap predictions once excitonic and thermal corrections are included.
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Interplay between Electronic Structure, Chemical Bonding, and Lattice Symmetry in Bismuth Vanadate
Exact exchange and SOC stabilize monoclinic BiVO4 via oxygen-site charge transfer suppressed by self-interaction error, enabling accurate band-structure and gap predictions once excitonic and thermal corrections are included.