FLAPW study of the EFG tensor at Cd impurities in In2O3

LERRICO; M.RENTERÍA; G.FABRICIUS; G.DARRIBA

HYPERFINE INTERACTIONS

Año: 2004 vol. 158 p. 63 - 69

0304-3843

PROOF 7 We report an ab initio study of the electric-field gradient tensor (EFG) at Cd impuritiesWe report an ab initio study of the electric-field gradient tensor (EFG) at Cd impurities 8 located at both nonequivalent cationic sites in the semiconductor In2O3. Calculations were per-located at both nonequivalent cationic sites in the semiconductor In2O3. Calculations were per- 9 formed with the FLAPW method that allows us to treat the electronic structure of the doped systemformed with the FLAPW method that allows us to treat the electronic structure of the doped system 10 and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way.and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way. 11 From our results for the EFG (in excellent agreement with the experiments), it is clear that theFrom our results for the EFG (in excellent agreement with the experiments), it is clear that the 12 problem of the EFG at Cd impurities in In2O3 cannot be described by the point-charge model and antishielding factors.problem of the EFG at Cd impurities in In2O3 cannot be described by the point-charge model and antishielding factors.