Different types of oxygen vacancies in bismuth vanadate (BiVO4) in the bulk (2x2x2 unit cell) and on the (001) surface (2x2x1 unit cell): Localized, vacancy-trapped states and split, V-O-V bridge forming states. Calculations were performed with GGA functionals PBEsol, PBEsol+U (U = 2.5 eV) and hybrid funcitonal PBE0-10 (PBE0 with 10 % of exact exchange).


The original dataset source can be reviewed here

This dataset derived results are published in:

Manuscript title: Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface

Journal: J. Phys. Chem. Lett.

DOI: 10.1021/acs.jpclett.9b02552