Oxygen-vacancies_BiVO4

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).

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-133

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