Abstract
We report an ab initio study of the electric-field gradient tensor (EFG) at Cd impurities located at both nonequivalent cationic sites in the semiconductor In2O3. Calculations were performed with the FLAPW method that allows us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way. From our results for the EFG (in excellent agreement with the experiments), it is clear that the problem of the EFG at Cd impurities in In2O3 cannot be described by the point-charge model and antishielding factors.
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Errico, L.A., Rentería, M., Fabricius, G., Darriba, G.N. (2005). FLAPW Study of the EFG Tensor at Cd Impurities in In2O3 . In: Maier, K., Vianden, R. (eds) HFI/NQI 2004. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-30924-1_11
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DOI: https://doi.org/10.1007/3-540-30924-1_11
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-30923-9
Online ISBN: 978-3-540-30924-6
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