Electric-Field Gradient at Cd Impurities in In2o3. A FLAPW Study

Details Electric-Field Gradient at Cd Impurities in In2o3. A FLAPW Study Electric-Field Gradient at Cd Impurities in In2o3. A FLAPW Study

2004-08-04

arxiv.org/abs/cond-mat/0408102v1

Hyperfine Interactions 158, 63 (2004).

Physics

Condensed Matter

Materials Science

4 pages, 2 figures, and 2 tables

Scientific paper

10.1007/s10751-005-9009-3

We report an ab initio study of the electric-field gradient tensor (EFG) at Cd impurities located at both inequivalent 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 lattice 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 impurities in In2O3 cannot be described by the point-charge model and antishielding factors.

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