Abstract
We report an ab initio study of the electric-field gradient (EFG) at Cd impurities located at the cation site in the semiconductor SnO2(rutile phase). The study was performed with the WIEN97 implementation of the FP-LAPW method. In order to simulate the diluted Cd-impurity in the SnO2 host and to calculate the electronic structure of the system we used a 72-atoms super-cell, studying the relaxation introduced by the impurity in the lattice. The free-relaxation process performed shows that the relaxations of the oxygen nearest-neighbors of the impurity are not isotropic. Our prediction for the EFG tensor are compared with experimental results and point-charge model predictions.
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Errico, L.A., Fabricius, G. & Rentería, M. FP-LAPW Calculations of the EFG at Cd Impurities in Rutile SnO2 . Hyperfine Interactions 136, 749–754 (2001). https://doi.org/10.1023/A:1020593831852
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DOI: https://doi.org/10.1023/A:1020593831852