The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments

  title={The role of metallic impurities in oxide semiconductors: first‐principles calculations and PAC experiments},
  author={L. A. Errico and Gabriel Fabricius and Mario Renter{\'i}a},
  journal={Physica Status Solidi B-basic Solid State Physics},
We report an ab-initio comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO 2 , SnO 2 , and In 2 O 3 . Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves method that allows us to treat the electronic structure and the atomic relaxations in a fully self-consistent way. We considered different charge states for each… 
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