Abstract
The combination of hyperfine techniques and ab initio calculations has been shown to be a powerful tool to unravel structural and electronic characterizations of impurities in solids. A recent example has been the study of Cd-doped SnO, where ab initio calculations questioned previous TDPAC assignments of the electric-field gradient (EFG) in 111In-implanted Sn-O thin films. Here we present new TDPAC experiments at 111In-difused polycrystalline SnO. A reversible temperature dependence of the EFG was observed in the range 295–-900 K. The TDPAC results were compared with theoretical calculations performed with the full-potential linearized augmented plane wave (FP-LAPW) method, in the framework of the density functional theory. Through the comparison with the theoretical results, we infer that different electronic surroundings around Cd impurities can coexist in the SnO sample.
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Muñoz, E.L., Carbonari, A.W., Errico, L.A., Bibiloni, A.G., Petrilli, H.M., Rentería, M. (2008). TDPAC study of Cd-doped SnO. In: Pasquevich, A., Rentería, M., Saitovitch, E.B., Petrilli, H. (eds) HFI/NQI 2007. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-85320-6_43
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DOI: https://doi.org/10.1007/978-3-540-85320-6_43
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