TDPAC study of Cd-doped SnO

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 Cddoped SnO, where ab initio calculations questioned previous TDPAC assignments of the electric-field gradient (EFG) in 111 In-implanted Sn-O thin films. Here we present new TDPAC experiments at 111 In-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 fullpotential linearized augmented plane wave (FP-LAPW) method, in the framework of the density functional theory. Through the comparison with the theoretical results, E. L. Muñoz (B) · L. A. Errico · M. Rentería E.L. Muñoz et al.we infer that different electronic surroundings around Cd impurities can coexist in the SnO sample.

Ab initio study of Fe-doped SnO: Local structure and hyperfine interactions at the Fe nucleus

“…(1), the nuclear quadrupole moment of the sensitive 24 keV excited state of 119 Sn being Q ¼ À0.128 8 b [33,34] and assuming Z ¼ 0. It is interesting to add that calculations using the FP-LAPW method for the case of Cd in SnO, another metallic impurity, predicted an EFG in very good agreement with experiments [35,36].…”

Impurity Centers in Oxides Investigated by γ-γ Perturbed Angular Correlation Spectroscopy and <i>Ab Initio</i> Calculations

“…In this case, the electronic configuration of the nearest oxygen neighbors of the probe-atom change and the nucleus feels fluctuating EFGs. As we already mention, effects of this type, have been observed, for example, in In 2 O 3 [10,11] [14], and SnO [16] when doped with 111 In. All these oxides are closed shell oxides, insulators or semiconductors.…”

Implantation of cobalt in SnO2 thin films studied by TDPAC

“…14 However, the same parameter for site 1 is quite smaller than those reported for probes at Sn-sites in SnO 2 and SnO. 6,7,[13][14][15] The EFG 2 (V zz = 8.5 x 10 21 V/m 2 and η = 0.56(6)) at 923 K can be associated to a charged state of rutile in SnO 13,14 (with 1 electron added to the whole super cell). For comparison, on the V zz calculation we used the old Q value of 0.83(13) b.…”

“…6,7,[13][14][15] Figure 3 shows subsequently TDPAC spectra at 873 K and 923 K intercalated with measurements at room temperature, so that the sequence of the spectra corresponds to the sequence of measurements. The amplitudes of the spectra decrease in the measurement at room temperature (295 K) as observed after the measurements in high temperature (873 K and 923 K).…”