Density functional study of oxygen vacancies at the SnO 2 surface and subsurface sites

@article{Trani2008DensityFS,
  title={Density functional study of oxygen vacancies at the SnO 2 surface and subsurface sites},
  author={Fabio Trani and Mauro Caus{\`a} and Domenico Ninno and Giovanni Cantele and Vincenzo Barone},
  journal={Physical Review B},
  year={2008},
  volume={77},
  pages={245410}
}
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron calculations have been performed using the B3LYP exchange-correlation functional with accurate estimations of energy gaps and density of states. We show that bulk oxygen vacancies are responsible for the appearance of a fully occupied flat energy level lying at about 1… 
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